Merge branch 'master' into iss2345

.github/CONTRIBUTING.md

@@ -67,6 +67,7 @@ How quickly your contribution will be integrated depends largely on how much eff
 
 Here is a checklist of steps you need to follow to submit a single file or user package for our consideration. Following these steps will save both you and us time. See existing files in packages in the source directory for examples. If you are uncertain, please ask on the lammps-users mailing list.
 
+* C++ source code must be compatible with the C++-11 standard. Packages may require a later standard, if justified.
 * All source files you provide must compile with the most current version of LAMMPS with multiple configurations. In particular you need to test compiling LAMMPS from scratch with `-DLAMMPS_BIGBIG` set in addition to the default `-DLAMMPS_SMALLBIG` setting. Your code will need to work correctly in serial and in parallel using MPI.
 * For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no trailing whitespace, no lines over 80 characters. I/O is done via the C-style stdio library, style class header files should not import any system headers, STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. There MUST NOT be any "using namespace XXX;" statements in headers. In the implementation file (<name>.cpp) system includes should be placed in angular brackets (<>) and for c-library functions the C++ style header files should be included (<cstdio> instead of <stdio.h>, or <cstring> instead of <string.h>). This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages.
 * Source, style name, and documentation file should follow the following naming convention: style names should be lowercase and words separated by a forward slash; for a new fix style 'foo/bar', the class should be named FixFooBar, the name of the source files should be 'fix_foo_bar.h' and 'fix_foo_bar.cpp' and the corresponding documentation should be in a file 'fix_foo_bar.rst'.

doc/Makefile

@@ -41,7 +41,10 @@ HAS_PDFLATEX = YES
 endif
 
 
-SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') $(shell test -f $(BUILDDIR)/doxygen/xml/run.stamp && printf -- "-E")
+#SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') $(shell test -f $(BUILDDIR)/doxygen/xml/run.stamp && printf -- "-E")
+
+# temporarily disable caching so that the hack for the sphinx-tabs extensions to get proper non-html output works
+SPHINXEXTRA = -E -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())')
 
 # grab list of sources from doxygen config file.
 # we only want to use explicitly listed files.

doc/github-development-workflow.md

@@ -136,7 +136,8 @@ Here are some items to check:
     * string.h -> cstring
     * time.h -> ctime
     * Do NOT replace (as they are C++-11): `inttypes.h` and `stdint.h`.
-  * Code should follow the C++-98 standard. C++-11 is only accepted
+  * Code must follow the C++-11 standard. C++98-only is no longer accepted
+  * Code should use `nullptr` instead of `NULL` where applicable.
   in individual special purpose packages
   * indentation is 2 spaces per level
   * there should be NO tabs and no trailing whitespace (review the "checkstyle" test on pull requests)
@@ -145,6 +146,8 @@ Here are some items to check:
   Forward declarations should be used instead when possible.
   * iostreams should be avoided. LAMMPS uses stdio from the C-library.
   * use of STL in headers and class definitions should be avoided.
+  exception is <string>, but it won't need to be explicitly included
+  since pointers.h already includes it. so std::string can be used directly.
   * there MUST NOT be any "using namespace XXX;" statements in headers.
   * static class members should be avoided at all cost.
   * anything storing atom IDs should be using `tagint` and not `int`.
@@ -152,6 +155,8 @@ Here are some items to check:
   compiling LAMMPS with `-DLAMMPS_BIGBIG`.
   * when including both `lmptype.h` (and using defines or macros from it)
   and `mpi.h`, `lmptype.h` must be included first.
+  * see https://github.com/lammps/lammps/blob/master/doc/include-file-conventions.md
+  for general include file conventions and best practices
   * when pair styles are added, check if settings for flags like
   `single_enable`, `writedata`, `reinitflag`, `manybody_flag`
   and others are correctly set and supported.

doc/src/Build_extras.rst

@@ -373,8 +373,8 @@ More information on Kokkos can be found on the
 Available Architecture settings
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-These are the possible choices for the Kokkos architecture ID as of
+These are the possible choices for the Kokkos architecture ID.
-version 3.2 of the Kokkos library. They must be specified in uppercase.
+They must be specified in uppercase.
 
 .. list-table::
    :header-rows: 0
@@ -486,6 +486,8 @@ version 3.2 of the Kokkos library. They must be specified in uppercase.
       - GPU
       - Intel GPUs Gen9+
 
+This list was last updated for version 3.2 of the Kokkos library.
+
 .. tabs::
 
    .. tab:: Basic CMake build settings:

doc/src/Build_settings.rst

@@ -228,9 +228,9 @@ LAMMPS system size restrictions
      - :math:`2^{63}` steps (= :math:`9.223 \cdot 10^{18}`)
      - :math:`2^{31}` steps (= :math:`2.147 \cdot 10^9`)
    * - Atom ID values
-     - :math:`1 \le i \le 2^{31} (= 2.147 \dot 10^9)`
+     - :math:`1 \le i \le 2^{31} (= 2.147 \cdot 10^9)`
      - :math:`1 \le i \le 2^{63} (= 9.223 \cdot 10^{18})`
-     - :math:`1 \le i \le 2^{31} (= 2.147 \dot 10^9)`
+     - :math:`1 \le i \le 2^{31} (= 2.147 \cdot 10^9)`
    * - Image flag values
      - :math:`-512 \le i \le 511`
      - :math:`- 1\,048\,576 \le i \le 1\,048\,575`

doc/src/compute_reduce.rst

@@ -53,7 +53,7 @@ Examples
    compute 1 all reduce sum c_force
    compute 1 all reduce/region subbox sum c_force
    compute 2 all reduce min c_press[2] f_ave v_myKE
-   compute 2 all reduce min c_press[\*] f_ave v_myKE
+   compute 2 all reduce min c_press[*] f_ave v_myKE
    compute 3 fluid reduce max c_index[1] c_index[2] c_dist replace 1 3 replace 2 3
 
 Description

doc/src/compute_stress_mop.rst

@@ -28,14 +28,16 @@ Syntax
        origin = *lower* or *center* or *upper* or coordinate value (distance units) is the position of the first plane
        delta = value (distance units) is the distance between planes
 
+.. code-block:: LAMMPS
+
    compute 1 all stress/mop x lower total
    compute 1 liquid stress/mop z 0.0 kin conf
-   fix 1 all ave/time 10 1000 10000 c_1[\*] file mop.time
+   fix 1 all ave/time 10 1000 10000 c_1[*] file mop.time
    fix 1 all ave/time 10 1000 10000 c_1[2] file mop.time
 
    compute 1 all stress/mop/profile x lower 0.1 total
    compute 1 liquid stress/mop/profile z 0.0 0.25 kin conf
-   fix 1 all ave/time 500 20 10000 c_1[\*] ave running overwrite file mopp.time mode vector
+   fix 1 all ave/time 500 20 10000 c_1[*] ave running overwrite file mopp.time mode vector
 
 Description
 """""""""""

doc/src/dump.rst

@@ -36,8 +36,7 @@ Syntax
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be dumped
-* style = *atom* or *atom/gz* or *atom/mpiio* or *cfg* or *cfg/gz* or
+* style = *atom* or *atom/gz* or *atom/zstd or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio*
-  *cfg/mpiio* or *custom* or *custom/gz* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/mpiio*
 * N = dump every this many timesteps
 * file = name of file to write dump info to
 * args = list of arguments for a particular style
@@ -138,7 +137,7 @@ Examples
    dump 2 subgroup atom 50 dump.run.mpiio.bin
    dump 4a all custom 100 dump.myforce.* id type x y vx fx
    dump 4b flow custom 100 dump.%.myforce id type c_myF[3] v_ke
-   dump 4b flow custom 100 dump.%.myforce id type c_myF[\*] v_ke
+   dump 4b flow custom 100 dump.%.myforce id type c_myF[*] v_ke
    dump 2 inner cfg 10 dump.snap.*.cfg mass type xs ys zs vx vy vz
    dump snap all cfg 100 dump.config.*.cfg mass type xs ys zs id type c_Stress[2]
    dump 1 all xtc 1000 file.xtc
@@ -204,8 +203,9 @@ of the required filename suffix.
 
 Similarly, the *atom/zstd*\ , *cfg/zstd*\ , *custom/zstd*\ , *local/zstd*,
 and *xyz/zstd* styles are identical to the gz styles, but use the Zstd
-compression library instead. See the :doc:`dump_modify <dump_modify>` doc
+compression library instead and require the ".zst" suffix. See the
-page for details on how to control the compression level in both variants.
+:doc:`dump_modify <dump_modify>` doc page for details on how to control
+the compression level in both variants.
 
 As explained below, the *atom/mpiio*\ , *cfg/mpiio*\ , *custom/mpiio*\ , and
 *xyz/mpiio* styles are identical in command syntax and in the format

doc/src/fix_nh.rst

@@ -51,7 +51,7 @@ Syntax
        *couple* = *none* or *xyz* or *xy* or *yz* or *xz*
        *tchain* value = N
          N = length of thermostat chain (1 = single thermostat)
-       *pchain* values = N
+       *pchain* value = N
          N length of thermostat chain on barostat (0 = no thermostat)
        *mtk* value = *yes* or *no* = add in MTK adjustment term or not
        *tloop* value = M

doc/src/min_modify.rst

@@ -19,7 +19,7 @@ Syntax
          max = maximum distance for line search to move (distance units)
        *line* value = *backtrack* or *quadratic* or *forcezero* or *spin_cubic* or *spin_none*
          backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use
-       *norm* value = *two* or *max*
+       *norm* value = *two* or *inf* or *max*
          two = Euclidean two-norm (length of 3N vector)
          inf = max force component across all 3-vectors
          max = max force norm across all 3-vectors

doc/src/pg_lib_config.rst

@@ -1,9 +1,51 @@
 Retrieving LAMMPS configuration information
 ===========================================
 
-The following library functions can be used to query the
+The following library functions can be used to query the LAMMPS library
-LAMMPS library about compile time settings and included
+about compile time settings and included packages and styles.  This
-packages and styles.
+enables programs that use the library interface to run LAMMPS
+simulations to determine, whether the linked LAMMPS library is compatible
+with the requirements of the application without crashing during the
+LAMMPS functions (e.g. due to missing pair styles from packages) or to
+choose between different options (e.g. whether to use ``lj/cut``,
+``lj/cut/opt``, ``lj/cut/omp`` or ``lj/cut/intel``).  Most of the
+functions can be called directly without first creating a LAMMPS
+instance.  While crashes within LAMMPS may be recovered from through
+enabling :ref:`exceptions <exceptions>`, avoiding them proactively is
+a safer approach.
+
+.. code-block:: C
+   :caption: Example for using configuration settings functions
+
+   #include "library.h"
+   #include <stdio.h>
+
+   int main(int argc, char **argv)
+   {
+     void *handle;
+
+     handle = lammps_open_no_mpi(0, NULL, NULL);
+     lammps_file(handle, "in.missing");
+     if (lammps_has_error(handle)) {
+       char errmsg[256];
+       int errtype;
+       errtype = lammps_get_last_error_message(handle, errmsg, 256);
+       fprintf(stderr, "LAMMPS failed with error: %s\n", errmsg);
+       return 1;
+     }
+     /* write compressed dump file depending on available of options */
+     if (lammps_has_style(handle, "dump", "atom/zstd")) {
+       lammps_command(handle, "dump d1 all atom/zstd 100 dump.zst");
+     } else if (lammps_has_style(handle, "dump", "atom/gz")) {
+       lammps_command(handle, "dump d1 all atom/gz 100 dump.gz");
+     } else if (lammps_config_has_gzip_support()) {
+       lammps_command(handle, "dump d1 all atom 100 dump.gz");
+     } else {
+       lammps_command(handle, "dump d1 all atom 100 dump");
+     }
+     lammps_close(handle);
+     return 0;
+   }
 
 -----------------------
 

doc/src/pg_lib_properties.rst

@@ -2,8 +2,8 @@ Retrieving or setting LAMMPS system properties
 ==============================================
 
 The library interface allows to extract different kinds of information
-about the active simulation instance and also to modify some of them.
+about the active simulation instance and also to modify some of it.
-This allows to combine MD simulation steps with other processing and
+This enables combining MD simulation steps with other processing and
 simulation methods computed in the calling code or another code that is
 coupled to LAMMPS via the library interface.  In some cases the data
 returned is direct reference to the original data inside LAMMPS cast
@@ -14,6 +14,34 @@ is the per-processor **local** data and indexed accordingly. These arrays
 can change sizes and order at every neighbor list rebuild and atom sort
 event as atoms are migrating between sub-domains.
 
+.. code-block:: C
+
+   #include "library.h"
+   #include <stdio.h>
+
+   int main(int argc, char **argv)
+   {
+     void *handle;
+     int i;
+
+     handle = lammps_open_no_mpi(0, NULL, NULL);
+     lammps_file(handle,"in.sysinit");
+     printf("running simulation with %g atoms\n",
+            lammps_get_natoms(handle));
+
+     lammps_command(handle,"run 1000 post no");
+
+     for (i=0; i < 10; ++i) {
+       lammps_command(handle,"run 100 pre no post no");
+       printf("PE = %g\nKE = %g\n",
+              lammps_get_thermo(handle,"pe"),
+              lammps_get_thermo(handle,"ke"));
+     }
+     lammps_close(handle);
+     return 0;
+   }
+
+
 -----------------------
 
 .. doxygenfunction:: lammps_version

doc/utils/sphinx-config/_static/css/lammps.css

@@ -14,3 +14,7 @@
     display: block;
     margin-bottom: 0.405em;
 }
+
+.versionmodified {
+    font-weight: bold;
+}

doc/utils/sphinx-config/false_positives.txt

@@ -1003,6 +1003,7 @@ formatarg
 formulae
 Forschungszentrum
 Fortran
+fortran
 Fosado
 fourier
 fp
@@ -3454,6 +3455,7 @@ zmin
 zmq
 zN
 zs
+zst
 zsu
 zu
 zx

src/KSPACE/msm.cpp

@@ -206,9 +206,9 @@ void MSM::init()
 
   if (me == 0) {
     std::string mesg = fmt::format("  3d grid size/proc = {}\n", ngrid_max);
-    mesg += fmt::format("  estimated absolute RMS force accuracy = {:.8g}\n",
+    mesg += fmt::format("  estimated absolute RMS force accuracy = {:.8}\n",
                         estimated_error);
-    mesg += fmt::format("  estimated relative force accuracy = {:.8g}\n",
+    mesg += fmt::format("  estimated relative force accuracy = {:.8}\n",
                         estimated_error/two_charge_force);
     mesg += fmt::format("  grid = {} {} {}\n",nx_msm[0],ny_msm[0],nz_msm[0]);
     mesg += fmt::format("  order = {}\n",order);
@@ -1028,6 +1028,7 @@ void MSM::set_grid_global()
 
   int flag = 0;
   int xlevels,ylevels,zlevels;
+  xlevels = ylevels = zlevels = 1;
 
   while (!factorable(nx_max,flag,xlevels)) {
     double k = log(nx_max)/log(2.0);
@@ -1077,7 +1078,7 @@ void MSM::set_grid_global()
 
     if (me == 0)
       error->warning(FLERR,fmt::format("Adjusting Coulombic cutoff for "
-                                       "MSM, new cutoff = {}", cutoff));
+                                       "MSM, new cutoff = {:.8}", cutoff));
   }
 
   if (triclinic == 0) {
@@ -1432,16 +1433,15 @@ void MSM::setup_grid()
    return 1 if yes, 0 if no
 ------------------------------------------------------------------------- */
 
-int MSM::factorable(int n, int &flag, int &levels)
+int MSM::factorable(int n, int &flag, int &nlevels)
 {
   int i;
-  levels = 1;
 
   while (n > 1) {
     for (i = 0; i < nfactors; i++) {
       if (n % factors[i] == 0) {
         n /= factors[i];
-        levels++;
+        nlevels++;
         break;
       }
     }

src/KSPACE/msm_cg.cpp

@@ -133,7 +133,7 @@ void MSMCG::compute(int eflag, int vflag)
                    / static_cast<double>(atom->natoms);
 
     if (me == 0)
-      utils::logmesg(lmp,fmt::format("  MSM/cg optimization cutoff: {:.8g}\n"
+      utils::logmesg(lmp,fmt::format("  MSM/cg optimization cutoff: {:.8}\n"
                                      "  Total charged atoms: {:.1f}%\n"
                                      "  Min/max charged atoms/proc: {:.1f}%"
                                      " {:.1f}%\n",smallq,

src/MC/fix_widom.cpp

@@ -62,10 +62,10 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
   local_gas_list(nullptr), molcoords(nullptr), molq(nullptr), molimage(nullptr),
   random_equal(nullptr)
 {
-  if (narg < 8) error->all(FLERR,"Illegal fix Widom command");
+  if (narg < 8) error->all(FLERR,"Illegal fix widom command");
 
   if (atom->molecular == 2)
-    error->all(FLERR,"Fix Widom does not (yet) work with atom_style template");
+    error->all(FLERR,"Fix widom does not (yet) work with atom_style template");
 
   dynamic_group_allow = 1;
 
@@ -86,11 +86,11 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
   seed = utils::inumeric(FLERR,arg[6],false,lmp);
   insertion_temperature = utils::numeric(FLERR,arg[7],false,lmp);
 
-  if (nevery <= 0) error->all(FLERR,"Illegal fix Widom command");
+  if (nevery <= 0) error->all(FLERR,"Illegal fix widom command");
-  if (ninsertions < 0) error->all(FLERR,"Illegal fix Widom command");
+  if (ninsertions < 0) error->all(FLERR,"Illegal fix widom command");
-  if (seed <= 0) error->all(FLERR,"Illegal fix Widom command");
+  if (seed <= 0) error->all(FLERR,"Illegal fix widom command");
   if (insertion_temperature < 0.0)
-    error->all(FLERR,"Illegal fix Widom command");
+    error->all(FLERR,"Illegal fix widom command");
 
   // read options from end of input line
 
@@ -106,9 +106,9 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
     region_zlo = region_zhi = 0.0;
   if (regionflag) {
     if (domain->regions[iregion]->bboxflag == 0)
-      error->all(FLERR,"Fix Widom region does not support a bounding box");
+      error->all(FLERR,"Fix widom region does not support a bounding box");
     if (domain->regions[iregion]->dynamic_check())
-      error->all(FLERR,"Fix Widom region cannot be dynamic");
+      error->all(FLERR,"Fix widom region cannot be dynamic");
 
     region_xlo = domain->regions[iregion]->extent_xlo;
     region_xhi = domain->regions[iregion]->extent_xhi;
@@ -120,7 +120,7 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
     if (region_xlo < domain->boxlo[0] || region_xhi > domain->boxhi[0] ||
         region_ylo < domain->boxlo[1] || region_yhi > domain->boxhi[1] ||
         region_zlo < domain->boxlo[2] || region_zhi > domain->boxhi[2])
-      error->all(FLERR,"Fix Widom region extends outside simulation box");
+      error->all(FLERR,"Fix widom region extends outside simulation box");
 
     // estimate region volume using MC trials
 
@@ -146,16 +146,16 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
 
   if (exchmode == EXCHMOL) {
     if (onemols[imol]->xflag == 0)
-      error->all(FLERR,"Fix Widom molecule must have coordinates");
+      error->all(FLERR,"Fix widom molecule must have coordinates");
     if (onemols[imol]->typeflag == 0)
-      error->all(FLERR,"Fix Widom molecule must have atom types");
+      error->all(FLERR,"Fix widom molecule must have atom types");
     if (nwidom_type != 0)
-      error->all(FLERR,"Atom type must be zero in fix Widom mol command");
+      error->all(FLERR,"Atom type must be zero in fix widom mol command");
     if (onemols[imol]->qflag == 1 && atom->q == nullptr)
-      error->all(FLERR,"Fix Widom molecule has charges, but atom style does not");
+      error->all(FLERR,"Fix widom molecule has charges, but atom style does not");
 
     if (atom->molecular == 2 && onemols != atom->avec->onemols)
-      error->all(FLERR,"Fix Widom molecule template ID must be same "
+      error->all(FLERR,"Fix widom molecule template ID must be same "
                  "as atom_style template ID");
     onemols[imol]->check_attributes(0);
   }
@@ -186,7 +186,7 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
 
 void FixWidom::options(int narg, char **arg)
 {
-  if (narg < 0) error->all(FLERR,"Illegal fix Widom command");
+  if (narg < 0) error->all(FLERR,"Illegal fix widom command");
 
   // defaults
 
@@ -208,29 +208,29 @@ void FixWidom::options(int narg, char **arg)
   int iarg = 0;
   while (iarg < narg) {
   if (strcmp(arg[iarg],"mol") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix Widom command");
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix widom command");
       imol = atom->find_molecule(arg[iarg+1]);
       if (imol == -1)
-        error->all(FLERR,"Molecule template ID for fix Widom does not exist");
+        error->all(FLERR,"Molecule template ID for fix widom does not exist");
       if (atom->molecules[imol]->nset > 1 && comm->me == 0)
         error->warning(FLERR,"Molecule template for "
-                       "fix Widom has multiple molecules");
+                       "fix widom has multiple molecules");
       exchmode = EXCHMOL;
       onemols = atom->molecules;
       nmol = onemols[imol]->nset;
       iarg += 2;
     } else if (strcmp(arg[iarg],"region") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix Widom command");
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix widom command");
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
-        error->all(FLERR,"Region ID for fix Widom does not exist");
+        error->all(FLERR,"Region ID for fix widom does not exist");
       int n = strlen(arg[iarg+1]) + 1;
       idregion = new char[n];
       strcpy(idregion,arg[iarg+1]);
       regionflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"charge") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix Widom command");
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix widom command");
       charge = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       charge_flag = true;
       iarg += 2;
@@ -238,10 +238,10 @@ void FixWidom::options(int narg, char **arg)
       full_flag = true;
       iarg += 1;
     } else if (strcmp(arg[iarg],"intra_energy") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix Widom command");
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix widom command");
       energy_intra = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-    } else error->all(FLERR,"Illegal fix Widom command");
+    } else error->all(FLERR,"Illegal fix widom command");
   }
 }
 
@@ -291,7 +291,7 @@ void FixWidom::init()
         ) {
       full_flag = true;
       if (comm->me == 0)
-        error->warning(FLERR,"Fix Widom using full_energy option");
+        error->warning(FLERR,"Fix widom using full_energy option");
     }
   }
 
@@ -299,7 +299,7 @@ void FixWidom::init()
 
   if (exchmode == EXCHATOM) {
     if (nwidom_type <= 0 || nwidom_type > atom->ntypes)
-      error->all(FLERR,"Invalid atom type in fix Widom command");
+      error->all(FLERR,"Invalid atom type in fix widom command");
   }
 
   // if molecules are exchanged or moved, check for unset mol IDs
@@ -314,17 +314,17 @@ void FixWidom::init()
     MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
     if (flagall && comm->me == 0)
       error->all(FLERR,
-       "All mol IDs should be set for fix Widom group atoms");
+       "All mol IDs should be set for fix widom group atoms");
   }
 
   if (exchmode == EXCHMOL)
     if (atom->molecule_flag == 0 || !atom->tag_enable || !atom->map_style)
       error->all(FLERR,
-       "Fix Widom molecule command requires that "
+       "Fix widom molecule command requires that "
        "atoms have molecule attributes");
 
   if (domain->dimension == 2)
-    error->all(FLERR,"Cannot use fix Widom in a 2d simulation");
+    error->all(FLERR,"Cannot use fix widom in a 2d simulation");
 
   // create a new group for interaction exclusions
   // used for attempted atom or molecule deletions
@@ -387,7 +387,7 @@ void FixWidom::init()
   } else gas_mass = atom->mass[nwidom_type];
 
   if (gas_mass <= 0.0)
-    error->all(FLERR,"Illegal fix Widom gas mass <= 0");
+    error->all(FLERR,"Illegal fix widom gas mass <= 0");
 
   // check that no deletable atoms are in atom->firstgroup
   // deleting such an atom would not leave firstgroup atoms first
@@ -404,7 +404,7 @@ void FixWidom::init()
     MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
 
     if (flagall)
-      error->all(FLERR,"Cannot do Widom on atoms in atom_modify first group");
+      error->all(FLERR,"Cannot use fix widom on atoms in atom_modify first group");
   }
 
   // compute beta
@@ -417,7 +417,7 @@ void FixWidom::init()
   // full_flag on molecules on more than one processor.
   // Print error if this is the current mode
   if (full_flag && (exchmode == EXCHMOL) && comm->nprocs > 1)
-    error->all(FLERR,"fix Widom does currently not support full_energy option with molecules on more than 1 MPI process.");
+    error->all(FLERR,"fix widom does currently not support full_energy option with molecules on more than 1 MPI process.");
 
 }
 
@@ -535,7 +535,7 @@ void FixWidom::attempt_atomic_insertion()
     if (triclinic == 0) {
       domain->remap(coord);
       if (!domain->inside(coord))
-        error->one(FLERR,"Fix Widom put atom outside box");
+        error->one(FLERR,"Fix widom put atom outside box");
       if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
     coord[1] >= sublo[1] && coord[1] < subhi[1] &&
     coord[2] >= sublo[2] && coord[2] < subhi[2]) proc_flag = 1;
@@ -648,7 +648,7 @@ void FixWidom::attempt_molecule_insertion()
       xtmp[2] = molcoords[i][2];
       domain->remap(xtmp);
       if (!domain->inside(xtmp))
-        error->one(FLERR,"Fix Widom put atom outside box");
+        error->one(FLERR,"Fix widom put atom outside box");
 
       procflag[i] = false;
       if (triclinic == 0) {
@@ -737,7 +737,7 @@ void FixWidom::attempt_atomic_insertion_full()
     if (triclinic == 0) {
       domain->remap(coord);
       if (!domain->inside(coord))
-        error->one(FLERR,"Fix Widom put atom outside box");
+        error->one(FLERR,"Fix widom put atom outside box");
       if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
     coord[1] >= sublo[1] && coord[1] < subhi[1] &&
     coord[2] >= sublo[2] && coord[2] < subhi[2]) proc_flag = 1;
@@ -803,7 +803,7 @@ void FixWidom::attempt_molecule_insertion_full()
   MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
   maxmol_all++;
   if (maxmol_all >= MAXTAGINT)
-    error->all(FLERR,"Fix Widom ran out of available molecule IDs");
+    error->all(FLERR,"Fix widom ran out of available molecule IDs");
   int insertion_molecule = maxmol_all;
 
   tagint maxtag = 0;
@@ -883,7 +883,7 @@ void FixWidom::attempt_molecule_insertion_full()
       imageint imagetmp = imagezero;
       domain->remap(xtmp,imagetmp);
       if (!domain->inside(xtmp))
-        error->one(FLERR,"Fix Widom put atom outside box");
+        error->one(FLERR,"Fix widom put atom outside box");
 
       int proc_flag = 0;
       if (triclinic == 0) {
@@ -904,7 +904,7 @@ void FixWidom::attempt_molecule_insertion_full()
         atom->image[m] = imagetmp;
         atom->molecule[m] = insertion_molecule;
         if (maxtag_all+i+1 >= MAXTAGINT)
-    error->all(FLERR,"Fix Widom ran out of available atom IDs");
+    error->all(FLERR,"Fix widom ran out of available atom IDs");
         atom->tag[m] = maxtag_all + i + 1;
         atom->v[m][0] = 0;
         atom->v[m][1] = 0;

src/USER-EFF/pair_eff_cut.cpp

@@ -869,7 +869,7 @@ void PairEffCut::init_style()
   // make sure to use the appropriate timestep when using real units
 
   if (update->whichflag == 1) {
-    if (force->qqr2e == 332.06371 && update->dt == 1.0)
+    if (utils::strmatch(update->unit_style,"^real") && update->dt_default)
       error->all(FLERR,"Must lower the default real units timestep for pEFF ");
   }
 

src/USER-OMP/msm_cg_omp.cpp

@@ -137,7 +137,7 @@ void MSMCGOMP::compute(int eflag, int vflag)
                    / static_cast<double>(atom->natoms);
 
     if (me == 0)
-      utils::logmesg(MSM::lmp,fmt::format("  MSM/cg optimization cutoff: {:.8g}\n"
+      utils::logmesg(MSM::lmp,fmt::format("  MSM/cg optimization cutoff: {:.8}\n"
                                           "  Total charged atoms: {:.1f}%\n"
                                           "  Min/max charged atoms/proc: {:.1f}%"
                                           " {:.1f}%\n",smallq,

src/USER-OMP/thr_omp.cpp

@@ -485,7 +485,7 @@ void ThrOMP::e_tally_thr(Pair * const pair, const int i, const int j,
       }
     }
   }
-  if (pair->eflag_atom) {
+  if (pair->eflag_atom && thr->eatom_pair) {
     const double epairhalf = 0.5 * (evdwl + ecoul);
     if (newton_pair || i < nlocal) thr->eatom_pair[i] += epairhalf;
     if (newton_pair || j < nlocal) thr->eatom_pair[j] += epairhalf;

src/USER-SMD/fix_smd_adjust_dt.cpp

@@ -186,6 +186,7 @@ void FixSMDTlsphDtReset::end_of_step() {
 
 
         update->dt = dt;
+        update->dt_default = 0;
         if (force->pair)
                 force->pair->reset_dt();
         for (int i = 0; i < modify->nfix; i++)

src/atom.cpp

@@ -2508,7 +2508,7 @@ length of the data area, and a short description.
                  Typically the name of the pointer variable returned
  * \return       pointer to the requested data cast to ``void *`` or nullptr */
 
-void *Atom::extract(char *name)
+void *Atom::extract(const char *name)
 {
   // --------------------------------------------------------------------
   // 4th customization section: customize by adding new variable name

src/atom.h

@@ -331,7 +331,7 @@ class Atom : protected Pointers {
 
   virtual void sync_modify(ExecutionSpace, unsigned int, unsigned int) {}
 
-  void *extract(char *);
+  void *extract(const char *);
 
   inline int* get_map_array() {return map_array;};
   inline int get_map_size() {return map_tag_max+1;};

src/finish.cpp

@@ -202,12 +202,12 @@ void Finish::end(int flag)
                           update->minimize->einitial,
                           update->minimize->eprevious,
                           update->minimize->efinal);
-      mesg += fmt::format("  Force two-norm initial, final = {} {}\n",
+      mesg += fmt::format("  Force two-norm initial, final = {:.8} {:.8}\n",
                           update->minimize->fnorm2_init,update->minimize->fnorm2_final);
-      mesg += fmt::format("  Force max component initial, final = {} {}\n",
+      mesg += fmt::format("  Force max component initial, final = {:.8} {:.8}\n",
                           update->minimize->fnorminf_init,
                           update->minimize->fnorminf_final);
-      mesg += fmt::format("  Final line search alpha, max atom move = {} {}\n",
+      mesg += fmt::format("  Final line search alpha, max atom move = {:.8} {:.8}\n",
                           update->minimize->alpha_final,
                           update->minimize->alpha_final*
                           update->minimize->fnorminf_final);

src/fix_dt_reset.cpp

@@ -190,6 +190,7 @@ void FixDtReset::end_of_step()
 
   update->update_time();
   update->dt = dt;
+  update->dt_default = 0;
   if (respaflag) update->integrate->reset_dt();
   if (force->pair) force->pair->reset_dt();
   for (int i = 0; i < modify->nfix; i++) modify->fix[i]->reset_dt();

src/input.cpp

@@ -1871,6 +1871,7 @@ void Input::timestep()
 {
   if (narg != 1) error->all(FLERR,"Illegal timestep command");
   update->dt = utils::numeric(FLERR,arg[0],false,lmp);
+  update->dt_default = 0;
 }
 
 /* ---------------------------------------------------------------------- */

src/library.cpp

@@ -616,7 +616,7 @@ a double, so it can also return information that is computed on-the-fly.
  * \param  keyword  string with the name of the thermo keyword
  * \return          value of the requested thermo property or 0.0 */
 
-double lammps_get_thermo(void *handle, char *keyword)
+double lammps_get_thermo(void *handle, const char *keyword)
 {
   LAMMPS *lmp = (LAMMPS *) handle;
   double dval = 0.0;
@@ -807,7 +807,7 @@ recognized, the function returns -1.  Please also see :cpp:func:`lammps_extract_
  * \param  keyword  string with the name of the thermo keyword
  * \return          value of the queried setting or -1 if unknown */
 
-int lammps_extract_setting(void * handle, char *keyword)
+int lammps_extract_setting(void *handle, const char *keyword)
 {
   LAMMPS *lmp = (LAMMPS *) handle;
 
@@ -865,7 +865,8 @@ Please also see :cpp:func:`lammps_extract_setting`,
 This table lists the supported names, their data types, length of the
 data area, and a short description.  The ``bigint`` type may be defined
 to be either an ``int`` or an ``int64_t``.  This is selected at
-:ref:`compile time <size>`.
+:ref:`compile time <size>` and can be queried through calling
+:cpp:func:`lammps_extract_setting`.
 
 .. list-table::
    :header-rows: 1
@@ -1073,7 +1074,7 @@ to be either an ``int`` or an ``int64_t``.  This is selected at
  * \return          pointer (cast to ``void *``) to the location of the
                     requested property. nullptr if name is not known. */
 
-void *lammps_extract_global(void *handle, char *name)
+void *lammps_extract_global(void *handle, const char *name)
 {
   LAMMPS *lmp = (LAMMPS *) handle;
 
@@ -1165,7 +1166,7 @@ of the :cpp:func:`Atom::extract() <LAMMPS_NS::Atom::extract>` function.
  * \return         pointer (cast to ``void *``) to the location of the
  *                 requested data or ``nullptr`` if not found. */
 
-void *lammps_extract_atom(void *handle, char *name)
+void *lammps_extract_atom(void *handle, const char *name)
 {
   LAMMPS *lmp = (LAMMPS *) handle;
   return lmp->atom->extract(name);
@@ -3724,7 +3725,7 @@ specific :doc:`LAMMPS package <Packages>` provided as argument.
  * \param name string with the name of the package
  * \return 1 if included, 0 if not.
  */
-int lammps_config_has_package(char * name) {
+int lammps_config_has_package(const char *name) {
   return Info::has_package(name) ? 1 : 0;
 }
 
@@ -3792,10 +3793,10 @@ Valid categories are: *atom*\ , *integrate*\ , *minimize*\ ,
  * \param  name      name of the style
  * \return           1 if included, 0 if not.
  */
-int lammps_has_style(void * handle, char * category, char * name) {
+int lammps_has_style(void *handle, const char *category, const char *name) {
   LAMMPS *lmp = (LAMMPS *) handle;
   Info info(lmp);
-  return info.has_style(category, name) ? 0 : 1;
+  return info.has_style(category, name) ? 1 : 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -3813,7 +3814,7 @@ categories.
  * \param category category of styles
  * \return number of styles in category
  */
-int lammps_style_count(void * handle, char * category) {
+int lammps_style_count(void *handle, const char *category) {
   LAMMPS *lmp = (LAMMPS *) handle;
   Info info(lmp);
   return info.get_available_styles(category).size();
@@ -3839,7 +3840,8 @@ Please see :cpp:func:`lammps_has_style` for a list of valid categories.
  * \param buf_size size of the provided string buffer
  * \return 1 if successful, otherwise 0
  */
-int lammps_style_name(void* handle, char * category, int idx, char * buffer, int buf_size) {
+int lammps_style_name(void *handle, const char *category, int idx,
+                      char *buffer, int buf_size) {
   LAMMPS *lmp = (LAMMPS *) handle;
   Info info(lmp);
   auto styles = info.get_available_styles(category);

src/library.h

@@ -100,7 +100,7 @@ void  lammps_commands_string(void *handle, const char *str);
 int    lammps_version(void *handle);
 int    lammps_get_mpi_comm(void* handle);
 double lammps_get_natoms(void *handle);
-double lammps_get_thermo(void *handle, char *keyword);
+double lammps_get_thermo(void *handle, const char *keyword);
 
 void   lammps_extract_box(void *handle, double *boxlo, double *boxhi,
                           double *xy, double *yz, double *xz,
@@ -108,9 +108,9 @@ void   lammps_extract_box(void *handle, double *boxlo, double *boxhi,
 void   lammps_reset_box(void *handle, double *boxlo, double *boxhi,
                         double xy, double yz, double xz);
 
-int    lammps_extract_setting(void *handle, char *keyword);
+int    lammps_extract_setting(void *handle, const char *keyword);
-void  *lammps_extract_global(void *handle, char *name);
+void  *lammps_extract_global(void *handle, const char *name);
-void  *lammps_extract_atom(void *handle, char *name);
+void  *lammps_extract_atom(void *handle, const char *name);
 
 #if !defined(LAMMPS_BIGBIG)
 int    lammps_create_atoms(void *handle, int n, int *id, int *type,
@@ -152,7 +152,7 @@ void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
  * ---------------------------------------------------------------------- */
 
 int lammps_config_has_mpi_support();
-int lammps_config_has_package(char *);
+int lammps_config_has_package(const char *);
 int lammps_config_package_count();
 int lammps_config_package_name(int, char *, int);
 int lammps_config_has_gzip_support();
@@ -161,9 +161,9 @@ int lammps_config_has_jpeg_support();
 int lammps_config_has_ffmpeg_support();
 int lammps_config_has_exceptions();
 
-int lammps_has_style(void *, char *, char *);
+int lammps_has_style(void *, const char *, const char *);
-int lammps_style_count(void *, char *);
+int lammps_style_count(void *, const char *);
-int lammps_style_name(void *, char *, int, char *, int);
+int lammps_style_name(void *, const char *, int, char *, int);
 
 /* ----------------------------------------------------------------------
  * Library functions for accessing neighbor lists

src/read_data.cpp

@@ -294,8 +294,11 @@ void ReadData::command(int narg, char **arg)
 
   // error checks
 
-  if (domain->dimension == 2 && domain->zperiodic == 0)
+  if ((domain->dimension == 2) && (domain->zperiodic == 0))
     error->all(FLERR,"Cannot run 2d simulation with nonperiodic Z dimension");
+  if ((domain->nonperiodic == 2) && utils::strmatch(force->kspace_style,"^msm"))
+    error->all(FLERR,"Reading a data file with shrinkwrap boundaries is "
+                    "not compatible with a MSM KSpace style");
   if (domain->box_exist && !addflag)
     error->all(FLERR,"Cannot read_data without add keyword "
                "after simulation box is defined");

src/update.cpp

@@ -12,18 +12,22 @@
 ------------------------------------------------------------------------- */
 
 #include "update.h"
-#include <cstring>
+
-#include "integrate.h"
-#include "min.h"
 #include "style_integrate.h"  // IWYU pragma: keep
 #include "style_minimize.h"   // IWYU pragma: keep
-#include "neighbor.h"
+
-#include "force.h"
+#include "comm.h"
-#include "modify.h"
-#include "fix.h"
 #include "compute.h"
-#include "output.h"
+#include "integrate.h"
 #include "error.h"
+#include "fix.h"
+#include "force.h"
+#include "min.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "output.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -48,6 +52,7 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp)
 
   eflag_global = vflag_global = -1;
 
+  dt_default = 1;
   unit_style = nullptr;
   set_units("lj");
 
@@ -121,6 +126,8 @@ void Update::set_units(const char *style)
   // http://physics.nist.gov/cuu/Constants/Table/allascii.txt
   // using thermochemical calorie = 4.184 J
 
+  double dt_old = dt;
+
   if (strcmp(style,"lj") == 0) {
     force->boltz = 1.0;
     force->hplanck = 1.0;
@@ -295,6 +302,14 @@ void Update::set_units(const char *style)
   int n = strlen(style) + 1;
   unit_style = new char[n];
   strcpy(unit_style,style);
+
+  // check if timestep was changed from default value
+  if (!dt_default && (comm->me == 0)) {
+    error->warning(FLERR,fmt::format("Changing timestep from {:.6} to {:.6} "
+                                     "due to changing units to {}",
+                                     dt_old, dt, unit_style));
+  }
+  dt_default = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/update.h

@@ -37,6 +37,7 @@ class Update : protected Pointers {
   int setupflag;                  // set when setup() is computing forces
   int post_integrate;             // 1 if now at post_integrate() in timestep
   int multireplica;               // 1 if min across replicas, else 0
+  int dt_default;                 // 1 if dt is at default value, else 0
 
   bigint eflag_global,eflag_atom;  // timestep global/peratom eng is tallied on
   bigint vflag_global,vflag_atom;  // ditto for virial

unittest/c-library/CMakeLists.txt

@@ -1,13 +1,57 @@
 
-add_executable(test_library_open test_library_open.cpp)
+add_executable(test_library_open test_library_open.cpp test_main.cpp)
-target_link_libraries(test_library_open PRIVATE lammps GTest::GTest GTest::GTestMain)
+target_link_libraries(test_library_open PRIVATE lammps GTest::GTest GTest::GMock)
 add_test(LibraryOpen test_library_open)
 
-add_executable(test_library_commands test_library_commands.cpp)
+add_executable(test_library_commands test_library_commands.cpp test_main.cpp)
-target_link_libraries(test_library_commands PRIVATE lammps GTest::GTest GTest::GTestMain)
+target_link_libraries(test_library_commands PRIVATE lammps GTest::GTest GTest::GMock)
 add_test(LibraryCommands test_library_commands)
 
-add_executable(test_library_properties test_library_properties.cpp)
+add_executable(test_library_properties test_library_properties.cpp test_main.cpp)
-target_link_libraries(test_library_properties PRIVATE lammps GTest::GTest GTest::GTestMain)
+target_link_libraries(test_library_properties PRIVATE lammps GTest::GTest GTest::GMock)
+target_compile_definitions(test_library_properties PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
 add_test(LibraryProperties test_library_properties)
 
+set(TEST_CONFIG_DEFS "-DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR};-DLAMMPS_${LAMMPS_SIZES}")
+set(PKG_COUNT 0)
+foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})
+  if(PKG_${PKG})
+    MATH(EXPR PKG_COUNT "${PKG_COUNT}+1")
+  endif()
+endforeach()
+list(APPEND TEST_CONFIG_DEFS -DNUM_LAMMPS_PACKAGES=${PKG_COUNT})
+
+if(PKG_MANYBODY)
+  set(HAS_MANYBODY 1)
+else()
+  set(HAS_MANYBODY 0)
+endif()
+list(APPEND TEST_CONFIG_DEFS -DLAMMPS_HAS_MANYBODY=${HAS_MANYBODY})
+
+if(BUILD_MPI)
+  set(HAS_MPI 1)
+else()
+  set(HAS_MPI 0)
+endif()
+list(APPEND TEST_CONFIG_DEFS -DLAMMPS_HAS_MPI=${HAS_MPI})
+
+if(LAMMPS_EXCEPTIONS)
+  set(HAS_EXCEPTIONS 1)
+else()
+  set(HAS_EXCEPTIONS 0)
+endif()
+list(APPEND TEST_CONFIG_DEFS -DLAMMPS_HAS_EXCEPTIONS=${HAS_EXCEPTIONS})
+
+foreach(WITH "JPEG" "PNG" "GZIP" "FFMPEG")
+  if(WITH_${WITH})
+    set(HAS_${WITH} 1)
+  else()
+    set(HAS_${WITH} 0)
+  endif()
+  list(APPEND TEST_CONFIG_DEFS -DLAMMPS_HAS_${WITH}=${HAS_${WITH}})
+endforeach()
+
+add_executable(test_library_config test_library_config.cpp test_main.cpp)
+target_link_libraries(test_library_config PRIVATE lammps GTest::GTest GTest::GMock)
+target_compile_definitions(test_library_config PRIVATE ${TEST_CONFIG_DEFS})
+add_test(LibraryConfig test_library_config)

unittest/c-library/data.fourmol

@@ -0,0 +1,210 @@
+LAMMPS data file via write_data, version 5 May 2020, timestep = 0
+
+29 atoms
+5 atom types
+24 bonds
+5 bond types
+30 angles
+4 angle types
+31 dihedrals
+5 dihedral types
+2 impropers
+2 improper types
+
+ -6.024572 8.975428  xlo xhi
+ -7.692866 7.307134  ylo yhi
+ -8.086924 6.913076  zlo zhi
+
+Masses
+
+1 12.0107
+2 4.00794
+3 14.0067
+4 15.9994
+5 15.9994
+
+Pair Coeffs # zero
+
+1
+2
+3
+4
+5
+
+Bond Coeffs # zero
+
+1 1.5
+2 1.1
+3 1.3
+4 1.2
+5 1
+
+Angle Coeffs # zero
+
+1 110.1
+2 111
+3 120
+4 108.5
+
+Atoms # full
+
+10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0
+11 2 2 8.9999999999999997e-02 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 0 0 0
+12 2 1 -2.7000000000000002e-01 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 0 0 0
+13 2 2 8.9999999999999997e-02 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 0 0 0
+14 2 2 8.9999999999999997e-02 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 0 0 0
+2 1 2 3.1000000000000000e-01 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 0 0 0
+3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 0 0 0
+4 1 2 8.9999999999999997e-02 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00 0 0 0
+6 1 1 5.1000000000000001e-01 2.9412607937706009e-01 2.2719282656652909e-01 -1.2843094067857870e+00 0 0 0
+7 1 4 -5.1000000000000001e-01 3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 0 0 0
+19 3 2 4.2359999999999998e-01 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 0 0 0
+15 2 2 8.9999999999999997e-02 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 0 0 0
+18 3 4 -8.4719999999999995e-01 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 0 0 0
+20 3 2 4.2359999999999998e-01 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 0 0 0
+8 2 3 -4.6999999999999997e-01 1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 0 0 0
+9 2 2 3.1000000000000000e-01 1.3777459838125838e+00 -2.5366338669522998e-01 2.6877644730326306e-01 0 0 0
+16 2 1 5.1000000000000001e-01 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 0 0 0
+17 2 4 -5.1000000000000001e-01 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 0 0 0
+1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 0 0 0
+5 1 2 8.9999999999999997e-02 -8.9501761359359255e-01 9.3568128743071344e-01 4.0227731871484346e-01 0 0 0
+21 4 5 -8.4719999999999995e-01 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 0 0 0
+22 4 2 4.2359999999999998e-01 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 0 0 0
+23 4 2 4.2359999999999998e-01 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 0 0 0
+24 5 5 -8.4719999999999995e-01 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 0 0 0
+25 5 2 4.2359999999999998e-01 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 0 0 0
+26 5 2 4.2359999999999998e-01 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 0 0 0
+27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 0 0 0
+28 6 2 4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 0 0 0
+29 6 2 4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 0 0 0
+
+Velocities
+
+1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
+2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
+3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
+4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
+5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
+6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
+7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
+8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
+9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
+10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
+11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
+12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
+13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
+14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
+15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
+16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
+17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
+18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
+20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
+21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
+22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
+23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
+24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
+25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
+26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
+27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
+28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
+29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
+
+Bonds
+
+1 5 1 2
+2 3 1 3
+3 2 3 4
+4 2 3 5
+5 1 3 6
+6 3 6 8
+7 4 6 7
+8 5 8 9
+9 3 8 10
+10 2 10 11
+11 1 10 12
+12 1 10 16
+13 2 12 13
+14 2 12 14
+15 2 12 15
+16 4 16 17
+17 5 18 19
+18 5 18 20
+19 5 21 22
+20 5 21 23
+21 5 24 25
+22 5 24 26
+23 5 27 28
+24 5 27 29
+
+Angles
+
+1 4 2 1 3
+2 4 1 3 5
+3 4 1 3 4
+4 4 1 3 6
+5 4 4 3 5
+6 2 5 3 6
+7 2 4 3 6
+8 3 3 6 7
+9 3 3 6 8
+10 3 7 6 8
+11 2 6 8 9
+12 2 9 8 10
+13 3 6 8 10
+14 2 8 10 11
+15 3 8 10 16
+16 2 11 10 12
+17 1 12 10 16
+18 1 8 10 12
+19 2 11 10 16
+20 2 10 12 15
+21 2 10 12 14
+22 2 10 12 13
+23 4 13 12 15
+24 4 13 12 14
+25 4 14 12 15
+26 4 10 16 17
+27 1 19 18 20
+28 1 22 21 23
+29 1 25 24 26
+30 1 28 27 29
+
+Dihedrals
+
+1 2 2 1 3 6
+2 2 2 1 3 4
+3 3 2 1 3 5
+4 1 1 3 6 8
+5 1 1 3 6 7
+6 5 4 3 6 8
+7 5 4 3 6 7
+8 5 5 3 6 8
+9 5 5 3 6 7
+10 4 3 6 8 9
+11 3 3 6 8 10
+12 3 7 6 8 9
+13 4 7 6 8 10
+14 2 6 8 10 12
+15 2 6 8 10 16
+16 2 6 8 10 11
+17 2 9 8 10 12
+18 4 9 8 10 16
+19 5 9 8 10 11
+20 5 8 10 12 13
+21 1 8 10 12 14
+22 5 8 10 12 15
+23 4 8 10 16 17
+24 5 11 10 12 13
+25 5 11 10 12 14
+26 5 11 10 12 15
+27 2 11 10 16 17
+28 2 12 10 16 17
+29 5 16 10 12 13
+30 5 16 10 12 14
+31 5 16 10 12 15
+
+Impropers
+
+1 1 6 3 8 7
+2 2 8 6 10 9

unittest/c-library/in.fourmol

@@ -0,0 +1,25 @@
+variable  units           index  real
+variable  input_dir       index  .
+variable  data_file       index ${input_dir}/data.fourmol
+variable  pair_style      index 'zero 8.0'
+variable  bond_style      index zero
+variable  angle_style     index zero
+variable  dihedral_style  index zero
+variable  improper_style  index zero
+
+atom_style       full
+atom_modify      map array
+neigh_modify     delay 2 every 2 check no
+timestep         0.1
+units            ${units}
+
+pair_style       ${pair_style}
+bond_style       ${bond_style}
+angle_style      ${angle_style}
+dihedral_style   ${dihedral_style}
+improper_style   ${improper_style}
+
+read_data        ${data_file}
+dihedral_coeff   *
+improper_coeff   *
+

unittest/c-library/test_library_commands.cpp

@@ -1,50 +1,54 @@
 // unit tests for issuing command to a LAMMPS instance through the library interface
 
-#include "library.h"
 #include "lammps.h"
+#include "library.h"
 #include <string>
 
+#include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
-const char *demo_input[] = {
+#include "test_main.h"
-      "region       box block 0 $x 0 2 0 2",
-      "create_box 1 box",
-      "create_atoms 1 single 1.0 1.0 ${zpos}" };
-const char *cont_input[] = {
-    "create_atoms 1 single &",
-    "0.2 0.1 0.1" };
 
-class LAMMPS_commands : public ::testing::Test
+using ::testing::HasSubstr;
-{
+using ::testing::StartsWith;
+
+const char *demo_input[] = {"region       box block 0 $x 0 2 0 2", "create_box 1 box",
+                            "create_atoms 1 single 1.0 1.0 ${zpos}"};
+const char *cont_input[] = {"create_atoms 1 single &", "0.2 0.1 0.1"};
+
+class LibraryCommands : public ::testing::Test {
 protected:
     void *lmp;
-    LAMMPS_commands() {};
+    LibraryCommands(){};
-    ~LAMMPS_commands() override {};
+    ~LibraryCommands() override{};
+
+    void SetUp() override
+    {
+        const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite",
+                              "-var",        "x",    "2",    "-var",  "zpos",   "1.5"};
 
-    void SetUp() override {
-        const char *args[] = {"LAMMPS_test",
-                              "-log", "none",
-                              "-echo", "screen",
-                              "-nocite", "-var","x","2",
-                              "-var", "zpos", "1.5"};
         char **argv = (char **)args;
         int argc    = sizeof(args) / sizeof(char *);
 
         ::testing::internal::CaptureStdout();
         lmp                = lammps_open_no_mpi(argc, argv, NULL);
         std::string output = ::testing::internal::GetCapturedStdout();
-        EXPECT_STREQ(output.substr(0,8).c_str(), "LAMMPS (");
+        if (verbose) std::cout << output;
+        EXPECT_THAT(output, StartsWith("LAMMPS ("));
     }
-    void TearDown() override {
+    void TearDown() override
+    {
         ::testing::internal::CaptureStdout();
         lammps_close(lmp);
         std::string output = ::testing::internal::GetCapturedStdout();
-        EXPECT_STREQ(output.substr(0,16).c_str(), "Total wall time:");
+        EXPECT_THAT(output, HasSubstr("Total wall time:"));
+        if (verbose) std::cout << output;
         lmp = nullptr;
     }
 };
 
-TEST_F(LAMMPS_commands, from_file) {
+TEST_F(LibraryCommands, from_file)
+{
     FILE *fp;
     const char demo_file[] = "in.test";
     const char cont_file[] = "in.cont";
@@ -63,30 +67,42 @@ TEST_F(LAMMPS_commands, from_file) {
     fclose(fp);
 
     EXPECT_EQ(lammps_get_natoms(lmp), 0);
+    if (!verbose) ::testing::internal::CaptureStdout();
     lammps_file(lmp, demo_file);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    EXPECT_EQ(lammps_get_natoms(lmp), 1);
+    if (!verbose) ::testing::internal::CaptureStdout();
     lammps_file(lmp, cont_file);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
     EXPECT_EQ(lammps_get_natoms(lmp), 2);
 
     unlink(demo_file);
     unlink(cont_file);
 };
 
-TEST_F(LAMMPS_commands, from_line) {
+TEST_F(LibraryCommands, from_line)
+{
     EXPECT_EQ(lammps_get_natoms(lmp), 0);
+    if (!verbose) ::testing::internal::CaptureStdout();
     for (unsigned int i = 0; i < sizeof(demo_input) / sizeof(char *); ++i) {
         lammps_command(lmp, demo_input[i]);
     }
+    if (!verbose) ::testing::internal::GetCapturedStdout();
     EXPECT_EQ(lammps_get_natoms(lmp), 1);
 };
 
-TEST_F(LAMMPS_commands, from_list) {
+TEST_F(LibraryCommands, from_list)
+{
     EXPECT_EQ(lammps_get_natoms(lmp), 0);
+    if (!verbose) ::testing::internal::CaptureStdout();
     lammps_commands_list(lmp, sizeof(demo_input) / sizeof(char *), demo_input);
     lammps_commands_list(lmp, sizeof(cont_input) / sizeof(char *), cont_input);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
     EXPECT_EQ(lammps_get_natoms(lmp), 2);
 };
 
-TEST_F(LAMMPS_commands, from_string) {
+TEST_F(LibraryCommands, from_string)
+{
     std::string cmds("");
 
     for (unsigned int i = 0; i < sizeof(demo_input) / sizeof(char *); ++i) {
@@ -98,6 +114,8 @@ TEST_F(LAMMPS_commands, from_string) {
         cmds += "\n";
     }
     EXPECT_EQ(lammps_get_natoms(lmp), 0);
+    if (!verbose) ::testing::internal::CaptureStdout();
     lammps_commands_string(lmp, cmds.c_str());
+    if (!verbose) ::testing::internal::GetCapturedStdout();
     EXPECT_EQ(lammps_get_natoms(lmp), 2);
 };

unittest/c-library/test_library_config.cpp

@@ -0,0 +1,149 @@
+// unit tests for checking LAMMPS configuration settings  through the library interface
+
+#include "lammps.h"
+#include "library.h"
+#include <string>
+
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include "test_main.h"
+
+#define STRINGIFY(val) XSTR(val)
+#define XSTR(val) #val
+
+using ::testing::HasSubstr;
+using ::testing::StartsWith;
+using ::testing::StrEq;
+
+class LibraryConfig : public ::testing::Test {
+protected:
+    void *lmp;
+    std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
+
+    LibraryConfig(){};
+    ~LibraryConfig() override{};
+
+    void SetUp() override
+    {
+        const char *args[] = {"LAMMPS_test", "-log",      "none",
+                              "-echo",       "screen",    "-nocite",
+                              "-var",        "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
+
+        char **argv = (char **)args;
+        int argc    = sizeof(args) / sizeof(char *);
+
+        ::testing::internal::CaptureStdout();
+        lmp                = lammps_open_no_mpi(argc, argv, NULL);
+        std::string output = ::testing::internal::GetCapturedStdout();
+        if (verbose) std::cout << output;
+        EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    }
+    void TearDown() override
+    {
+        ::testing::internal::CaptureStdout();
+        lammps_close(lmp);
+        std::string output = ::testing::internal::GetCapturedStdout();
+        EXPECT_THAT(output, HasSubstr("Total wall time:"));
+        if (verbose) std::cout << output;
+        lmp = nullptr;
+    }
+};
+
+TEST(LAMMPSConfig, package_count)
+{
+    EXPECT_EQ(lammps_config_package_count(), NUM_LAMMPS_PACKAGES);
+};
+
+TEST(LAMMPSConfig, has_package)
+{
+    EXPECT_EQ(lammps_config_has_package("MANYBODY"), LAMMPS_HAS_MANYBODY);
+};
+
+TEST(LAMMPSConfig, package_name)
+{
+    char buf[128];
+    int numpkgs = lammps_config_package_count();
+    if (numpkgs > 0) {
+        EXPECT_EQ(lammps_config_package_name(0, buf, 128), 1);
+        EXPECT_EQ(lammps_config_package_name(numpkgs + 10, buf, 128), 0);
+        EXPECT_THAT(buf, StrEq(""));
+    } else {
+        EXPECT_EQ(lammps_config_package_name(0, buf, 128), 1);
+        EXPECT_THAT(buf, StrEq(""));
+    }
+};
+
+TEST_F(LibraryConfig, has_style)
+{
+    EXPECT_EQ(lammps_has_style(lmp, "atom", "atomic"), 1);
+    EXPECT_EQ(lammps_has_style(lmp, "compute", "temp"), 1);
+    EXPECT_EQ(lammps_has_style(lmp, "fix", "nve"), 1);
+    EXPECT_EQ(lammps_has_style(lmp, "pair", "lj/cut"), 1);
+    EXPECT_EQ(lammps_has_style(lmp, "bond", "zero"), 1);
+    EXPECT_EQ(lammps_has_style(lmp, "dump", "custom"), 1);
+    EXPECT_EQ(lammps_has_style(lmp, "region", "sphere"), 1);
+    EXPECT_EQ(lammps_has_style(lmp, "xxxxx", "lj/cut"), 0);
+    EXPECT_EQ(lammps_has_style(lmp, "pair", "xxxxxx"), 0);
+#if LAMMPS_HAS_MANYBODY
+    EXPECT_EQ(lammps_has_style(lmp, "pair", "sw"), 1);
+#else
+    EXPECT_EQ(lammps_has_style(lmp, "pair", "sw"), 0);
+#endif
+};
+
+TEST_F(LibraryConfig, style_count)
+{
+    EXPECT_GT(lammps_style_count(lmp, "atom"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "bond"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "angle"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "dihedral"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "improper"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "pair"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "kspace"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "compute"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "fix"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "region"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "dump"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "integrate"), 1);
+    EXPECT_GT(lammps_style_count(lmp, "minimize"), 1);
+};
+
+TEST_F(LibraryConfig, style_name)
+{
+    char buf[128];
+    int numstyles = lammps_style_count(lmp, "atom");
+    EXPECT_EQ(lammps_style_name(lmp, "atom", 0, buf, 128), 1);
+    EXPECT_EQ(lammps_style_name(lmp, "atom", numstyles + 10, buf, 128), 0);
+    EXPECT_THAT(buf, StrEq(""));
+};
+
+TEST(LAMMPSConfig, exceptions)
+{
+    EXPECT_EQ(lammps_config_has_exceptions(), LAMMPS_HAS_EXCEPTIONS);
+};
+
+TEST(LAMMPSConfig, mpi_support)
+{
+    EXPECT_EQ(lammps_config_has_mpi_support(), LAMMPS_HAS_MPI);
+};
+
+TEST(LAMMPSConfig, png_support)
+{
+    EXPECT_EQ(lammps_config_has_png_support(), LAMMPS_HAS_PNG);
+};
+
+TEST(LAMMPSConfig, jpeg_support)
+{
+    EXPECT_EQ(lammps_config_has_jpeg_support(), LAMMPS_HAS_JPEG);
+};
+
+TEST(LAMMPSConfig, gzip_support)
+{
+    EXPECT_EQ(lammps_config_has_gzip_support(), LAMMPS_HAS_GZIP);
+};
+
+TEST(LAMMPSConfig, ffmpeg_support)
+{
+    EXPECT_EQ(lammps_config_has_ffmpeg_support(), LAMMPS_HAS_FFMPEG);
+};

unittest/c-library/test_library_open.cpp

@@ -1,18 +1,26 @@
-// unit tests for the LAMMPS base class
+// unit tests creating LAMMPS instances via the library interface
 
-#include "library.h"
 #include "lammps.h"
-#include <mpi.h>
+#include "library.h"
 #include <cstdio> // for stdin, stdout
+#include <mpi.h>
 #include <string>
 
+#include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
-TEST(lammps_open, null_args) {
+#include "test_main.h"
+
+using ::testing::HasSubstr;
+using ::testing::StartsWith;
+
+TEST(lammps_open, null_args)
+{
     ::testing::internal::CaptureStdout();
     void *handle       = lammps_open(0, NULL, MPI_COMM_WORLD, NULL);
     std::string output = ::testing::internal::GetCapturedStdout();
-    EXPECT_STREQ(output.substr(0,6).c_str(),"LAMMPS");
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    if (verbose) std::cout << output;
     int mpi_init = 0;
     MPI_Initialized(&mpi_init);
     EXPECT_GT(mpi_init, 0);
@@ -24,13 +32,13 @@ TEST(lammps_open, null_args) {
     ::testing::internal::CaptureStdout();
     lammps_close(handle);
     output = ::testing::internal::GetCapturedStdout();
-    EXPECT_STREQ(output.substr(0,16).c_str(), "Total wall time:");
+    EXPECT_THAT(output, HasSubstr("Total wall time:"));
+    if (verbose) std::cout << output;
 }
 
-TEST(lammps_open, with_args) {
+TEST(lammps_open, with_args)
-    const char *args[] = {"liblammps",
+{
-                          "-log", "none",
+    const char *args[] = {"liblammps", "-log", "none", "-nocite"};
-                          "-nocite"};
     char **argv        = (char **)args;
     int argc           = sizeof(args) / sizeof(char *);
 
@@ -41,7 +49,8 @@ TEST(lammps_open, with_args) {
     void *alt_ptr;
     void *handle       = lammps_open(argc, argv, mycomm, &alt_ptr);
     std::string output = ::testing::internal::GetCapturedStdout();
-    EXPECT_STREQ(output.substr(0,6).c_str(),"LAMMPS");
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    if (verbose) std::cout << output;
     EXPECT_EQ(handle, alt_ptr);
     LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
 
@@ -60,15 +69,14 @@ TEST(lammps_open, with_args) {
     ::testing::internal::CaptureStdout();
     lammps_close(handle);
     output = ::testing::internal::GetCapturedStdout();
-    EXPECT_STREQ(output.substr(0,16).c_str(), "Total wall time:");
+    EXPECT_THAT(output, HasSubstr("Total wall time:"));
+    if (verbose) std::cout << output;
 }
 
-TEST(lammps_open, with_kokkos) {
+TEST(lammps_open, with_kokkos)
+{
     if (!LAMMPS_NS::LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
-    const char *args[] = {"liblammps",
+    const char *args[] = {"liblammps", "-k", "on", "t", "2", "-sf", "kk", "-log", "none"};
-                          "-k", "on", "t", "2",
-                          "-sf", "kk",
-                          "-log", "none" };
     char **argv        = (char **)args;
     int argc           = sizeof(args) / sizeof(char *);
 
@@ -76,7 +84,8 @@ TEST(lammps_open, with_kokkos) {
     void *alt_ptr;
     void *handle       = lammps_open(argc, argv, MPI_COMM_WORLD, &alt_ptr);
     std::string output = ::testing::internal::GetCapturedStdout();
-    EXPECT_STREQ(output.substr(0,6).c_str(),"LAMMPS");
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    if (verbose) std::cout << output;
     EXPECT_EQ(handle, alt_ptr);
     LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
 
@@ -91,14 +100,13 @@ TEST(lammps_open, with_kokkos) {
     ::testing::internal::CaptureStdout();
     lammps_close(handle);
     output = ::testing::internal::GetCapturedStdout();
-    EXPECT_STREQ(output.substr(0,16).c_str(), "Total wall time:");
+    EXPECT_THAT(output, HasSubstr("Total wall time:"));
+    if (verbose) std::cout << output;
 }
 
-TEST(lammps_open_no_mpi, no_screen) {
+TEST(lammps_open_no_mpi, no_screen)
-    const char *args[] = {"liblammps",
+{
-                          "-log", "none",
+    const char *args[] = {"liblammps", "-log", "none", "-screen", "none", "-nocite"};
-                          "-screen", "none",
-                          "-nocite"};
     char **argv        = (char **)args;
     int argc           = sizeof(args) / sizeof(char *);
 
@@ -125,13 +133,11 @@ TEST(lammps_open_no_mpi, no_screen) {
     EXPECT_STREQ(output.c_str(), "");
 }
 
-TEST(lammps_open_no_mpi, with_omp) {
+TEST(lammps_open_no_mpi, with_omp)
+{
     if (!LAMMPS_NS::LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
-    const char *args[] = {"liblammps",
+    const char *args[] = {"liblammps", "-pk", "omp",  "2",    "neigh",  "no",
-                          "-pk", "omp", "2", "neigh", "no",
+                          "-sf",       "omp", "-log", "none", "-nocite"};
-                          "-sf", "omp",
-                          "-log", "none",
-                          "-nocite"};
     char **argv        = (char **)args;
     int argc           = sizeof(args) / sizeof(char *);
 
@@ -139,7 +145,8 @@ TEST(lammps_open_no_mpi, with_omp) {
     void *alt_ptr;
     void *handle       = lammps_open_no_mpi(argc, argv, &alt_ptr);
     std::string output = ::testing::internal::GetCapturedStdout();
-    EXPECT_STREQ(output.substr(0,6).c_str(),"LAMMPS");
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    if (verbose) std::cout << output;
     EXPECT_EQ(handle, alt_ptr);
     LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
 
@@ -155,10 +162,12 @@ TEST(lammps_open_no_mpi, with_omp) {
     ::testing::internal::CaptureStdout();
     lammps_close(handle);
     output = ::testing::internal::GetCapturedStdout();
-    EXPECT_STREQ(output.substr(0,16).c_str(), "Total wall time:");
+    EXPECT_THAT(output, HasSubstr("Total wall time:"));
+    if (verbose) std::cout << output;
 }
 
-TEST(lammps_open_fortran, no_args) {
+TEST(lammps_open_fortran, no_args)
+{
     // MPI is already initialized
     MPI_Comm mycomm;
     MPI_Comm_split(MPI_COMM_WORLD, 0, 1, &mycomm);
@@ -166,7 +175,8 @@ TEST(lammps_open_fortran, no_args) {
     ::testing::internal::CaptureStdout();
     void *handle       = lammps_open_fortran(0, NULL, fcomm);
     std::string output = ::testing::internal::GetCapturedStdout();
-    EXPECT_STREQ(output.substr(0,6).c_str(),"LAMMPS");
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    if (verbose) std::cout << output;
     LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
 
     // MPI STUBS uses no real communicators
@@ -182,5 +192,6 @@ TEST(lammps_open_fortran, no_args) {
     ::testing::internal::CaptureStdout();
     lammps_close(handle);
     output = ::testing::internal::GetCapturedStdout();
-    EXPECT_STREQ(output.substr(0,16).c_str(), "Total wall time:");
+    EXPECT_THAT(output, HasSubstr("Total wall time:"));
+    if (verbose) std::cout << output;
 }

unittest/c-library/test_library_properties.cpp

@@ -1,47 +1,61 @@
 // unit tests for checking and changing simulation properties through the library interface
 
-#include "library.h"
 #include "lammps.h"
+#include "library.h"
 #include <string>
 
+#include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
-const char *demo_input[] = {
+#include "test_main.h"
-      "region       box block 0 $x 0 2 0 2",
-      "create_box 1 box",
-      "create_atoms 1 single 1.0 1.0 ${zpos}" };
-const char *cont_input[] = {
-    "create_atoms 1 single &",
-    "0.2 0.1 0.1" };
 
-class LAMMPS_properties : public ::testing::Test
+#define STRINGIFY(val) XSTR(val)
-{
+#define XSTR(val) #val
+
+using ::testing::HasSubstr;
+using ::testing::StartsWith;
+
+class LibraryProperties : public ::testing::Test {
 protected:
     void *lmp;
-    LAMMPS_properties() {};
+    std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
-    ~LAMMPS_properties() override {};
 
-    void SetUp() override {
+    LibraryProperties(){};
+    ~LibraryProperties() override{};
+
+    void SetUp() override
+    {
         const char *args[] = {"LAMMPS_test", "-log",      "none",
-                              "-echo", "screen", "-nocite" };
+                              "-echo",       "screen",    "-nocite",
+                              "-var",        "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
+
         char **argv = (char **)args;
         int argc    = sizeof(args) / sizeof(char *);
 
         ::testing::internal::CaptureStdout();
         lmp                = lammps_open_no_mpi(argc, argv, NULL);
         std::string output = ::testing::internal::GetCapturedStdout();
-        EXPECT_STREQ(output.substr(0,8).c_str(), "LAMMPS (");
+        if (verbose) std::cout << output;
+        EXPECT_THAT(output, StartsWith("LAMMPS ("));
     }
-    void TearDown() override {
+    void TearDown() override
+    {
         ::testing::internal::CaptureStdout();
         lammps_close(lmp);
         std::string output = ::testing::internal::GetCapturedStdout();
-        EXPECT_STREQ(output.substr(0,16).c_str(), "Total wall time:");
+        EXPECT_THAT(output, HasSubstr("Total wall time:"));
+        if (verbose) std::cout << output;
         lmp = nullptr;
     }
 };
 
-TEST_F(LAMMPS_properties, get_mpi_comm) {
+TEST_F(LibraryProperties, version)
+{
+    EXPECT_GE(20200824, lammps_version(lmp));
+};
+
+TEST_F(LibraryProperties, get_mpi_comm)
+{
     int f_comm = lammps_get_mpi_comm(lmp);
     if (lammps_config_has_mpi_support())
         EXPECT_GE(f_comm, 0);
@@ -49,5 +63,154 @@ TEST_F(LAMMPS_properties, get_mpi_comm) {
         EXPECT_EQ(f_comm, -1);
 };
 
-TEST_F(LAMMPS_properties, box) {
+TEST_F(LibraryProperties, natoms)
+{
+    if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
+    std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lammps_file(lmp, input.c_str());
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    EXPECT_EQ(lammps_get_natoms(lmp), 29);
+};
+
+TEST_F(LibraryProperties, thermo)
+{
+    if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
+    std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lammps_file(lmp, input.c_str());
+    lammps_command(lmp, "run 2 post no");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    EXPECT_EQ(lammps_get_thermo(lmp, "step"), 2);
+    EXPECT_EQ(lammps_get_thermo(lmp, "atoms"), 29);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
+};
+
+TEST_F(LibraryProperties, box)
+{
+    if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
+    std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lammps_file(lmp, input.c_str());
+    lammps_command(lmp, "run 2 post no");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    double boxlo[3], boxhi[3], xy, yz, xz;
+    int pflags[3], boxflag;
+    lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
+    EXPECT_DOUBLE_EQ(boxlo[0], -6.024572);
+    EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
+    EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
+    EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
+    EXPECT_DOUBLE_EQ(boxhi[1], 7.307134);
+    EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
+    EXPECT_DOUBLE_EQ(xy, 0.0);
+    EXPECT_DOUBLE_EQ(yz, 0.0);
+    EXPECT_DOUBLE_EQ(xz, 0.0);
+    EXPECT_EQ(pflags[0], 1);
+    EXPECT_EQ(pflags[1], 1);
+    EXPECT_EQ(pflags[2], 1);
+    EXPECT_EQ(boxflag, 0);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lammps_command(lmp, "change_box all boundary p p f triclinic xy final 0.5");
+    lammps_command(lmp, "fix box all box/relax x 0.0 y 0.0");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
+    EXPECT_DOUBLE_EQ(boxlo[0], -6.024572);
+    EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
+    EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
+    EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
+    EXPECT_DOUBLE_EQ(boxhi[1], 7.307134);
+    EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
+    EXPECT_DOUBLE_EQ(xy, 0.5);
+    EXPECT_DOUBLE_EQ(yz, 0.0);
+    EXPECT_DOUBLE_EQ(xz, 0.0);
+    EXPECT_EQ(pflags[0], 1);
+    EXPECT_EQ(pflags[1], 1);
+    EXPECT_EQ(pflags[2], 0);
+    EXPECT_EQ(boxflag, 1);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellbeta"), 90.0);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 88.090847567003621);
+
+    boxlo[0] = -6.1;
+    boxhi[1] = 7.3;
+    xy       = 0.1;
+    lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
+    lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
+    EXPECT_DOUBLE_EQ(boxlo[0], -6.1);
+    EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
+    EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
+    EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
+    EXPECT_DOUBLE_EQ(boxhi[1], 7.3);
+    EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
+    EXPECT_DOUBLE_EQ(xy, 0.1);
+    EXPECT_DOUBLE_EQ(yz, 0.0);
+    EXPECT_DOUBLE_EQ(xz, 0.0);
+    EXPECT_EQ(pflags[0], 1);
+    EXPECT_EQ(pflags[1], 1);
+    EXPECT_EQ(pflags[2], 0);
+    EXPECT_EQ(boxflag, 1);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3390.3580784497199);
+    EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 89.61785205109274);
+};
+TEST_F(LibraryProperties, setting)
+{
+#if defined(LAMMPS_SMALLSMALL)
+    EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 4);
+#else
+    EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 8);
+#endif
+#if defined(LAMMPS_BIGBIG)
+    EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 8);
+    EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 8);
+#else
+    EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 4);
+    EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 4);
+#endif
+
+    EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 0);
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lammps_command(lmp, "dimension 2");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 2);
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lammps_command(lmp, "dimension 3");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 0);
+    EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 0);
+    EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
+    EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
+    EXPECT_EQ(lammps_extract_setting(lmp, "UNKNOWN"), -1);
+
+    if (lammps_has_style(lmp, "atom", "full")) {
+        std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
+        if (!verbose) ::testing::internal::CaptureStdout();
+        lammps_file(lmp, input.c_str());
+        lammps_command(lmp, "run 2 post no");
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+        EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 0);
+        EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 1);
+        EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 3);
+        EXPECT_EQ(lammps_extract_setting(lmp, "nlocal"), 29);
+        EXPECT_EQ(lammps_extract_setting(lmp, "nghost"), 518);
+        EXPECT_EQ(lammps_extract_setting(lmp, "nall"), 547);
+        EXPECT_EQ(lammps_extract_setting(lmp, "nmax"), 16384);
+        EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 1);
+        EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 1);
+        EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
+        EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
+        if (!verbose) ::testing::internal::CaptureStdout();
+        lammps_command(lmp, "change_box all triclinic");
+        lammps_command(lmp, "fix rmass all property/atom rmass ghost yes");
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+        EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 1);
+        EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 1);
+    }
 };

unittest/c-library/test_main.cpp

@@ -0,0 +1,59 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "test_main.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <iostream>
+#include <mpi.h>
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (argc < 1) {
+        return 1;
+    }
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    int iarg = 1;
+    while (iarg < argc) {
+        if (strcmp(argv[iarg], "-v") == 0) {
+            verbose = true;
+            ++iarg;
+        } else {
+            std::cerr << "unknown option: " << argv[iarg] << "\n\n";
+            MPI_Finalize();
+            return 1;
+        }
+    }
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}

unittest/c-library/test_main.h

@@ -0,0 +1,33 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef TEST_MAIN_H
+#define TEST_MAIN_H
+
+extern bool verbose;
+
+#define EXPECT_FP_LE_WITH_EPS(val1, val2, eps)                \
+    do {                                                      \
+        const double diff = fabs(val1 - val2);                \
+        const double div  = std::min(fabs(val1), fabs(val2)); \
+        const double err  = (div == 0.0) ? diff : diff / div; \
+        EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps);   \
+    } while (0);
+
+#endif
+
+#if defined _WIN32
+static const char PATH_SEP = '\\';
+#else
+static const char PATH_SEP = '/';
+#endif

unittest/force-styles/tests/angle-charmm.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
    27 -1.2828590583680111e-01  1.0531267905268624e+00 -3.5872993954368049e-01
    28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01
    29  2.1525602683408689e+01  5.8005040968281891e+00  1.0463323808678702e+01
-run_energy: 69.5038576349246
+run_energy: 85.0418773515778
 run_stress: ! |2-
-   1.5649327850389238e+02 -1.3576175184752444e+01  1.0301817481047499e+02  1.1751125350905258e+02  8.1820504826714767e+01  8.0309752683500211e+00
+   1.8012121267556859e+02 -4.6946144659715401e+00  1.1788231937577407e+02  1.3413231562226755e+02  9.2660175182735685e+01  2.3291837947470942e+01
 run_forces: ! |2
-    1  3.2673907043103924e+01  7.0945689163394468e+00 -1.8445622162375827e+01
+    1  3.8118215247385578e+01  9.3158891150979617e+00 -2.2235196779381894e+01
-    2  3.9740242751610664e+00  2.9513087966460372e+00 -5.0029928500601795e+00
+    2  4.7446383048075313e+00  5.6766508464956900e+00 -3.6982594464011989e+00
-    3  7.2187270355452906e+00 -5.9092128037891003e+00  1.4203606972280422e+01
+    3  3.1149110433173788e+00 -2.9235876910292546e-01  2.0771850131756278e+01
-    4 -1.6927467901050289e+01 -7.3859651827093025e+00 -1.4353585997401646e+01
+    4 -1.9213776668483394e+01 -1.0713679638456888e+01 -1.9827377096781120e+01
-    5 -1.8409024900834989e+01 -3.4535581103141681e+01  1.3272518754203558e+01
+    5 -1.8462986210023516e+01 -4.0912757647333258e+01  1.6016557702839879e+01
-    6  2.0589410812493110e+01  8.0236562189313609e+00 -1.2960642418999164e+01
+    6  2.1320408843036898e+01  5.6489845377932966e+00 -1.6840267466256492e+01
-    7 -2.3631931177375314e+01  1.8664083313377326e+01 -2.1460676242173019e+01
+    7 -2.5337148538378756e+01  1.9575167714362749e+01 -2.4211425008511085e+01
-    8  4.4078064602776070e+00 -1.9506406597487576e+01  7.6157986021827725e+01
+    8  1.0402500234579088e+01 -2.3124673095658373e+01  9.0001704276300842e+01
-    9 -1.2872279366933459e+01  1.3367415437083203e+01 -6.7987510304161081e-01
+    9 -1.5935169154860102e+01  1.6504102172504812e+01 -4.0325180892868806e-01
-   10  1.7068495816883917e+01  1.3277171419237666e+01 -3.6716828531348568e+01
+   10  1.5361132526764665e+01  1.6972436102402419e+01 -5.0009834334305353e+01
-   11 -2.0022241908167199e+01 -4.3872495528933699e+00  8.3275988802544596e+00
+   11 -2.1009023103269463e+01 -6.7853788579354752e+00  9.3150254065112641e+00
-   12 -7.7453219525172825e+00 -1.8894522494274831e+01  9.0662328749664240e+00
+   12 -4.1242681396404217e+00 -1.8884325060764713e+01  7.5941409807812175e+00
-   13  2.2164198238442463e+01 -1.6052737131589645e+01  7.1273217580409165e+00
+   13  2.6716685384920325e+01 -1.8479210646320460e+01  7.6519504974846377e+00
-   14 -5.1588905300387884e+00 -1.8946152907089644e+00 -2.9531709636198215e+01
+   14 -8.9813963745393934e+00 -5.6081411585049104e+00 -3.4974606169627144e+01
-   15 -2.5742212978495180e+00  2.1122073440175640e+01  2.4271434448540585e+01
+   15 -3.9068665424157736e+00  2.5127983108798688e+01  3.1708967596018880e+01
-   16 -3.5711419901429564e-01  2.2624935653043305e+01 -8.4643921759749290e+00
+   16 -2.8902838051274999e+00  2.5379491745385284e+01 -7.2873773066545091e+00
-   17 -3.9807644812623544e-01  1.4410769617604862e+00 -4.8103745925409314e+00
+   17  8.2426951926853897e-02  5.9981953123609699e-01 -3.5726011748455146e+00
-   18 -1.1328653272278899e-01 -8.7030074096365340e-01  3.4079850166128001e+00
+   18  6.2973687099251663e-02  6.3250354487009020e-01 -2.5567134127911926e+00
-   19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00
+   19 -1.8456670000846625e+01 -1.6104493093882169e+01 -3.3376194263865493e+00
-   20  1.4410128016567219e+01  1.2896201455223173e+01  1.7400529010550347e+00
+   20  1.8393696313747373e+01  1.5471989549012079e+01  5.8943328391777419e+00
-   21 -1.4384266302963056e-01 -1.6712728564325374e-01  5.3093449084065192e-01
+   21  1.4361256154637871e+00  1.7851691643692806e+00 -5.3662421470650266e+00
-   22 -1.9343247281638671e+01 -8.6574192096222582e+00 -8.4047349351069993e+00
+   22 -2.4004457378745911e+01 -1.1572072140686995e+01 -7.2248711252066702e+00
-   23  1.9487089944668302e+01  8.8245464952655119e+00  7.8738004442663474e+00
+   23  2.2568331763282124e+01  9.7869029763177142e+00  1.2591113272271697e+01
-   24  6.6099237575914671e-01 -2.5342427128367895e+00  1.4932164263150582e+00
+   24 -5.1634756740144283e-01  2.0044573777520096e+00 -1.1921659540752660e+00
-   25 -1.7526054501171469e+01 -8.8950231017495049e+00 -1.0437094403998735e+01
+   25 -1.9528421728171214e+01 -1.2408015443757698e+01 -1.0307901340145479e+01
-   26  1.6865062125412322e+01  1.1429265814586294e+01  8.9438779776836768e+00
+   26  2.0044769295572657e+01  1.0403558066005688e+01  1.1500067294220745e+01
-   27  2.7630957147703228e-01 -2.0949168656441595e+00  6.7238481135276018e-01
+   27 -1.1702126880387453e-01  9.5304786947607312e-01 -3.2276094262571320e-01
-   28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00
+   28 -2.1371463893292912e+01 -6.8023506048817319e+00 -1.0118342451922880e+01
-   29  1.8918710368959434e+01  6.7320886537806564e+00  8.8919976161633425e+00
+   29  2.1488485162096786e+01  5.8493027354056588e+00  1.0441103394548593e+01
 ...

unittest/force-styles/tests/angle-class2.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -57,37 +57,37 @@ init_forces: ! |2
    27 -1.3120258950869723e-01  2.3248353742613195e+00 -7.0687277526256109e-01
    28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02
    29  9.2918408379842066e-01 -9.6249757381493684e-01  7.8214746705423799e-01
-run_energy: 34.7710094271953
+run_energy: 45.4459195202412
 run_stress: ! |2-
-   8.2599011234487151e+01 -7.3165139178918366e+01  1.3818327814911246e+01  6.3916212989349248e+01 -3.2786151147810777e+01 -1.4139354495141657e+01
+   1.0224296939567702e+02 -8.5149951148281033e+01  1.1077450496851872e+01  9.2245165502849829e+01 -3.1084418227269154e+01  5.2366663320491313e-01
 run_forces: ! |2
-    1  3.7927137109518426e+01  1.1345776743648571e+01 -1.1972422647418604e+01
+    1  4.6696948163060675e+01  9.5469544165543052e+00 -2.1330948302985508e+01
-    2 -2.2530141117266576e+00 -1.6730807513104189e+01 -1.3830069636798278e+01
+    2 -1.7341210851964273e+00 -1.4128897827282087e+01 -1.1408863992275160e+01
-    3 -1.2807806269040759e+01  2.6810763173904366e+01  3.2102458810037781e+01
+    3 -1.0105551089272240e+01  4.2277702428791336e+01  3.9657670069675063e+01
-    4 -1.1543379425440360e+01 -1.2065849590554350e+01  1.2118821024647799e+01
+    4 -1.6122111935066883e+01 -2.0098532812588481e+01  1.2653235408843411e+01
-    5 -3.4453012748727886e+01 -3.1526964872763209e+01 -1.7061761972273043e+01
+    5 -4.2111565648427224e+01 -4.1283493356078523e+01 -1.7589964848850386e+01
-    6  5.3123872542884158e+01 -9.8153013707847077e+00 -3.3412834234377840e+01
+    6  5.6633343610296642e+01 -1.3630420678353568e+01 -3.9740642386699271e+01
-    7 -1.5837635364590703e+01  1.5464812605191852e+01  2.9906954026383756e+00
+    7 -1.8067962126721181e+01  1.7005582120491120e+01  1.5568169485445109e+00
-    8 -1.2643102528312030e+01 -1.6828317157412190e+01  6.6126868188102918e+01
+    8 -1.0459403976386902e+01 -1.5611162457913967e+01  8.4226500676174069e+01
-    9 -1.2422473327569506e+01  1.5140643860855519e+01  3.1927481107090356e+00
+    9 -1.4631300686651667e+01  1.7116506905325277e+01  3.5366459989463483e+00
-   10 -4.5692218152548030e+00  1.9877718754870362e+01 -5.0445651839786777e+01
+   10 -9.1067423535925318e+00  2.5083637022662394e+01 -6.6120603070314331e+01
-   11 -2.0547249589519271e+01 -4.0809878372375428e+00  6.3993979128429981e+00
+   11 -2.0531188000382802e+01 -7.0572039110412836e+00  7.4976926119744087e+00
-   12  1.6677222553183326e+00 -7.8902083302551942e+00 -4.6574156789871370e+00
+   12 -4.5804053460484440e-01 -6.7408368318088137e+00 -7.3612432437675679e+00
-   13  1.3788011824015860e+00  3.6786720583203052e+00  8.0456037446080408e-01
+   13  3.0256565331949181e+00  7.9773964875310250e+00 -1.1599249084139895e+00
-   14  1.4612683317625487e+01  8.9627450118438645e-01 -5.0334728663917501e+00
+   14  1.6325797226942768e+01 -6.0364594808671850e+00 -6.0596304628457736e+00
-   15  8.6954758759595663e+00 -2.6866239131863328e+00  7.8777888670824670e+00
+   15  1.2032950547216590e+01 -4.6547008559207024e+00  1.4984306358892226e+01
-   16  1.0980375091174608e+01  6.6690299994953675e+00  5.5514979818966026e+00
+   16  9.4390365741788855e+00  9.1831264349550388e+00  6.8856125869099509e+00
-   17 -1.3091721947001891e+00  1.7413688878269715e+00 -7.5120779638533652e-01
+   17 -8.2574521858778427e-01  1.0508023955441044e+00 -2.2665944380799952e-01
-   18 -2.9253358773418248e-01 -1.0692065587751192e+00  3.5574890115063189e+00
+   18  4.1662989783566795e-01  1.4355996853101134e+00 -4.6916036738076876e+00
-   19  1.2218057627151511e+00  1.4528878204712177e+00 -1.4511972616407449e+00
+   19 -1.7454972366844239e+00 -2.0016596312326365e+00  1.8125096846165301e+00
-   20 -9.2927217498096859e-01 -3.8368126169609845e-01 -2.1062917498655742e+00
+   20  1.3288673388487560e+00  5.6605994592252307e-01  2.8790939891911576e+00
-   21  7.2982701997905797e-01  7.4575563779175358e-01 -2.1049026413553120e+00
+   21  3.7257661846966093e+00  4.0481711597815977e+00 -1.0827752619904448e+01
-   22 -1.1629868443291469e+00 -7.2090297774647027e-01  6.5350153907281450e-01
+   22 -6.1593135050903065e+00 -3.9305106214838132e+00  3.2463364124342222e+00
-   23  4.3315982435008887e-01 -2.4852660045283331e-02  1.4514011022824975e+00
+   23  2.4335473203936973e+00 -1.1766053829778456e-01  7.5814162074702249e+00
-   24  2.1047126806247407e-01 -1.2182537484601070e+00  6.3301123686955307e-01
+   24 -7.6007405188534261e-01  4.2086623877720974e+00 -2.2508903613389659e+00
-   25  3.4461103224844192e-01  8.3416580594917367e-01 -4.7213084508628128e-02
+   25 -1.2107922910240914e+00 -2.8924997143595577e+00  1.9797185345341334e-01
-   26 -5.5508230031091599e-01  3.8408794251093342e-01 -5.8579815236092492e-01
+   26  1.9708663429094340e+00 -1.3161626734125400e+00  2.0529185078855527e+00
-   27 -4.0872631365042086e-02  3.4985032854784381e-01 -1.0933719967980113e-01
+   27 -1.2690270648686752e-01  2.1785298399231308e+00 -6.5914069723159696e-01
-   28 -9.5501418104510585e-02 -2.0817696072436775e-01 -1.8145761036114749e-03
+   28 -7.4337188418354749e-01 -1.2769741286441925e+00 -7.1075298614674390e-02
-   29  1.3637404946955267e-01 -1.4167336782347603e-01  1.1115177578341261e-01
+   29  8.7027459067041502e-01 -9.0155571127893830e-01  7.3021599584627139e-01
 ...

unittest/force-styles/tests/angle-class2_p6.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Tue Aug  4 01:47:32 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -26,68 +26,68 @@ extract: ! ""
 natoms: 29
 init_energy: 45.6314933281677
 init_stress: ! |2-
-   1.0380655176146684e+02 -8.5598294304262993e+01  1.0547225768036336e+01  9.3533997442530406e+01 -3.0452940351933222e+01  1.6213985364060386e+00
+   1.0380655176146676e+02 -8.5598294304263064e+01  1.0547225768036466e+01  9.3533997442530364e+01 -3.0452940351933286e+01  1.6213985364060581e+00
 init_forces: ! |2
-    1  4.7202230480286410e+01  9.2446782757168116e+00 -2.1892853730747078e+01
+    1  4.7202230480286389e+01  9.2446782757168187e+00 -2.1892853730746999e+01
-    2 -1.7062799943363016e+00 -1.3815333539761287e+01 -1.1109218053986506e+01
+    2 -1.7062799943363052e+00 -1.3815333539761312e+01 -1.1109218053986531e+01
-    3 -1.0819442137600223e+01  4.2755643579721415e+01  4.0131978148937151e+01
+    3 -1.0819442137600213e+01  4.2755643579721394e+01  4.0131978148937094e+01
     4 -1.6107331786015202e+01 -2.0450833016170897e+01  1.2394698445624217e+01
-    5 -4.1996775288710353e+01 -4.1451276926607711e+01 -1.7536151963373868e+01
+    5 -4.1996775288710346e+01 -4.1451276926607676e+01 -1.7536151963373857e+01
     6  5.6640330905804802e+01 -1.3581373316126099e+01 -3.9714075413905050e+01
     7 -1.8054191673295325e+01  1.6982840171711775e+01  1.5587849314106879e+00
     8 -1.0524752828621686e+01 -1.5572494690475857e+01  8.4307006012653105e+01
     9 -1.4606116746275049e+01  1.7088845087132931e+01  3.5265010989798085e+00
-   10 -9.2183983294618042e+00  2.5308833813269260e+01 -6.6220570658369539e+01
+   10 -9.2183983294618113e+00  2.5308833813269253e+01 -6.6220570658369525e+01
-   11 -2.0536178089795960e+01 -7.0922505905966320e+00  7.5061958159305702e+00
+   11 -2.0536178089795950e+01 -7.0922505905966178e+00  7.5061958159305595e+00
-   12 -2.8507497680541416e-01 -6.5761946491161325e+00 -7.8131884119322699e+00
+   12 -2.8507497680544613e-01 -6.5761946491161254e+00 -7.8131884119322397e+00
-   13  3.1055913097859396e+00  8.1431291943766322e+00 -1.2597770427903274e+00
+   13  3.1055913097859387e+00  8.1431291943766304e+00 -1.2597770427903630e+00
-   14  1.6321556949530393e+01 -6.4737931388147860e+00 -6.0969371866598241e+00
+   14  1.6321556949530429e+01 -6.4737931388148002e+00 -6.0969371866598330e+00
    15  1.2014697273266693e+01 -4.7819939276460772e+00  1.5497663357748195e+01
    16  9.3845137052789855e+00  9.2380146356987876e+00  6.9332800900251534e+00
    17 -8.1437877303591466e-01  1.0335590376878656e+00 -2.1333543954444023e-01
-   18  4.7908727278799290e-01  1.6800089017686126e+00 -5.5268872325673559e+00
+   18  4.7908727278798890e-01  1.6800089017685975e+00 -5.5268872325673071e+00
-   19 -2.0533806022955741e+00 -2.3525963295672678e+00  2.1320669593942387e+00
+   19 -2.0533806022955563e+00 -2.3525963295672470e+00  2.1320669593942201e+00
-   20  1.5742933295075812e+00  6.7258742779865532e-01  3.3948202731731172e+00
+   20  1.5742933295075674e+00  6.7258742779864933e-01  3.3948202731730870e+00
-   21  3.9487365123921143e+00  4.3175299645965666e+00 -1.1481914586060437e+01
+   21  3.9487365123920992e+00  4.3175299645965515e+00 -1.1481914586060395e+01
-   22 -6.5477065825321858e+00 -4.1918674696341007e+00  3.4304242277121499e+00
+   22 -6.5477065825321601e+00 -4.1918674696340856e+00  3.4304242277121375e+00
-   23  2.5989700701400715e+00 -1.2566249496246629e-01  8.0514903583482873e+00
+   23  2.5989700701400609e+00 -1.2566249496246562e-01  8.0514903583482571e+00
    24 -8.4094044796366130e-01  4.6838059399926504e+00 -2.5056978760993669e+00
    25 -1.3589398825660985e+00 -3.2194809423072277e+00  2.1726605118393005e-01
    26  2.1998803305297598e+00 -1.4643249976854225e+00  2.2884318249154370e+00
    27 -1.3120258888530634e-01  2.3248353691437700e+00 -7.0687277351935407e-01
    28 -7.9798149292664289e-01 -1.3623377973865247e+00 -7.5274691862757134e-02
    29  9.2918408181194923e-01 -9.6249757175724537e-01  7.8214746538211122e-01
-run_energy: 34.7710021802843
+run_energy: 45.4458285940593
 run_stress: ! |2-
-   8.2597971291479197e+01 -7.3165155099119787e+01  1.3819523382589331e+01  6.3916255789759887e+01 -3.2786246459555542e+01 -1.4139108343887937e+01
+   1.0224054425179162e+02 -8.5151354715203126e+01  1.1081280882090672e+01  9.2245389115064398e+01 -3.1084294543117402e+01  5.2530572051471558e-01
 run_forces: ! |2
-    1  3.7927352066617843e+01  1.1345578955697578e+01 -1.1972223392594877e+01
+    1  4.6697063144899758e+01  9.5464292184313084e+00 -2.1329615486413495e+01
-    2 -2.2530151861588221e+00 -1.6730752730321111e+01 -1.3830028934174075e+01
+    2 -1.7341213469343071e+00 -1.4128899311205867e+01 -1.1408865229626386e+01
-    3 -1.2808202999545058e+01  2.6810537449420028e+01  3.2101813074628957e+01
+    3 -1.0106423829890657e+01  4.2276216760085092e+01  3.9655618981253937e+01
-    4 -1.1543428890097667e+01 -1.2065890478079011e+01  1.2118876491850669e+01
+    4 -1.6122153804166530e+01 -2.0098535935851185e+01  1.2653292967815302e+01
-    5 -3.4452953998071493e+01 -3.1526645749475254e+01 -1.7061508583515799e+01
+    5 -4.2111045474433908e+01 -4.1281732299841927e+01 -1.7589329659171515e+01
-    6  5.3124061789690046e+01 -9.8153932766364225e+00 -3.3413445953998050e+01
+    6  5.6633872451307042e+01 -1.3631017853516695e+01 -3.9742648484553712e+01
-    7 -1.5837451909202500e+01  1.5464636644079322e+01  2.9907535647605528e+00
+    7 -1.8067710814224181e+01  1.7005356519278848e+01  1.5568722867815019e+00
-    8 -1.2642499501331814e+01 -1.6827520447502955e+01  6.6128157110851689e+01
+    8 -1.0458368774535296e+01 -1.5609267760781632e+01  8.4230369919214809e+01
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 ...

unittest/force-styles/tests/angle-cosine.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
    27 -1.3169752428031160e+01  1.0811335053602835e+02 -3.6826995619636030e+01
    28 -2.8796447607995553e+01 -6.4642561032416026e+01  1.5016412228095177e+00
    29  4.1966200036026713e+01 -4.3470789503612323e+01  3.5325354396826512e+01
-run_energy: 1244.44896829426
+run_energy: 1345.58352455998
 run_stress: ! |2-
-   7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01  1.8861542221783722e+02  1.1365123094061245e+02  4.5042317928787789e+01
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 run_forces: ! |2
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+   29  4.1957990400778783e+01 -4.3541079809456747e+01  3.5225550833444466e+01
 ...

unittest/force-styles/tests/angle-cosine_delta.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
    27 -6.3244441950917540e-01  5.1918732409438526e+00 -1.7685243510997071e+00
    28 -1.3828773692511795e+00 -3.1042973063575339e+00  7.2112563744889890e-02
    29  2.0153217887603549e+00 -2.0875759345863187e+00  1.6964117873548172e+00
-run_energy: 18.2003409008082
+run_energy: 20.5727973982101
 run_stress: ! |2-
-   3.3872130383583688e+01 -2.0203108056263353e+01 -1.3669022327320338e+01  2.7054391573877599e+01 -6.9089878415320687e+00 -6.0535185778451464e+00
+   4.0414601145881797e+01 -2.2259720000355941e+01 -1.8154881145525859e+01  3.4356097430708736e+01 -5.1760682620031746e+00 -3.0219001073831366e+00
 run_forces: ! |2
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+    1  1.5854493147994463e+01  2.5625041903632990e+00 -1.8403707584219074e+01
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+   29  1.9923229611563062e+00 -2.0640317517976978e+00  1.6717122600307377e+00
 ...

unittest/force-styles/tests/angle-cosine_periodic.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
    27 -8.7971258084923178e+00  7.2217511410368814e+01 -2.4599681382405976e+01
    28 -1.9235439225569891e+01 -4.3179911322776611e+01  1.0030656861974458e+00
    29  2.8032565034062209e+01 -2.9037600087592210e+01  2.3596615696208531e+01
-run_energy: 898.669772734792
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 run_stress: ! |2-
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 run_forces: ! |2
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+   29  2.8180022286200035e+01 -2.9226216380751275e+01  2.3653774444421682e+01
 ...

unittest/force-styles/tests/angle-cosine_shift.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
    27 -7.1800548840952522e-02  5.8942625899320822e-01 -2.0077814766093691e-01
    28 -1.5699617393892926e-01 -3.5242662198670610e-01  8.1868406068466293e-03
    29  2.2879672277988178e-01 -2.3699963700650206e-01  1.9259130705409028e-01
-run_energy: -2040.63077069513
+run_energy: -2039.70992482657
 run_stress: ! |2-
-   1.8310686397471056e+01 -1.9766050020348946e+01  1.4553636228778937e+00  1.8463931080825674e+01 -8.0238284000948319e+00 -3.0502781345431478e+00
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 run_forces: ! |2
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+   29  2.1238486320541450e-01 -2.2001267148594361e-01  1.7820282286593178e-01
 ...

unittest/force-styles/tests/angle-cosine_shift_exp.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
    27 -1.6606843149042227e-01  1.3632917281328529e+00 -4.6438241208243458e-01
    28 -3.6311851060900069e-01 -8.1513215809039241e-01  1.8935451056965480e-02
    29  5.2918694209942296e-01 -5.4815957004246063e-01  4.4544696102546910e-01
-run_energy: -2039.29043001045
+run_energy: -2037.80459205009
 run_stress: ! |2-
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 run_forces: ! |2
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-   22 -9.6651487888787813e-01 -6.3588254799908128e-01  7.5512929355341774e-01
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-   23  4.0123756282917239e-01 -2.1074607809062784e-02  1.3327211792000186e+00
+   23  1.4434085658084372e+00 -6.9699556592845990e-02  4.4962906293738572e+00
-   24  1.7303510902300490e-01 -6.6321622461872431e-01  3.9081488381876378e-01
+   24 -6.7514953779542553e-01  2.6209051999893100e+00 -1.5588069291055300e+00
-   25  1.2580741418179542e-01  4.5695676956326187e-01 -7.5629713760882747e-02
+   25 -5.3677043338745900e-01 -1.8116049285715730e+00  2.9644385708131005e-01
-   26 -2.9884252320480031e-01  2.0625945505546239e-01 -3.1518517005788105e-01
+   26  1.2119199711828845e+00 -8.0930027141773730e-01  1.2623630720242198e+00
-   27 -2.6492937596073685e-02  2.0127647383353192e-01 -6.4569466567704320e-02
+   27 -1.5521816821745804e-01  1.2641579324003485e+00 -4.2812026796333580e-01
-   28 -5.1515819720395997e-02 -1.2033663622868830e-01  1.0114575892329128e-03
+   28 -3.3544730250214505e-01 -7.5586394036097537e-01  1.6422714313808900e-02
-   29  7.8008757316469682e-02 -8.0939837604843634e-02  6.3558008978471400e-02
+   29  4.9066547071960309e-01 -5.0829399203937309e-01  4.1169755364952693e-01
 ...

unittest/force-styles/tests/angle-cosine_squared.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
    27 -2.5470038587839250e-01  2.0908906413094188e+00 -7.1222675189387996e-01
    28 -5.5691755465898818e-01 -1.2501742404876248e+00  2.9041441818330599e-02
    29  8.1161794053738068e-01 -8.4071640082179400e-01  6.8318531007554939e-01
-run_energy: 26.1675352329513
+run_energy: 35.7964731709877
 run_stress: ! |2-
-   6.2576019069139306e+01 -6.0860801678726162e+01 -1.7152173904131602e+00  5.0010514835868449e+01 -2.5620832842513124e+01 -1.4221451793506560e+01
+   8.1386079163985897e+01 -6.7672385446129056e+01 -1.3713693717856859e+01  7.5931272732679375e+01 -2.6246397151461188e+01 -5.8523230432862601e+00
 run_forces: ! |2
-    1  3.0433701385846341e+01  1.1307355514996834e+01 -1.7921352396807546e+01
+    1  3.9504298737934299e+01  9.0362064390205923e+00 -3.1339457751434480e+01
-    2 -1.4629435066474996e+00 -1.1780884627980214e+01 -9.8145855796458612e+00
+    2 -1.0002265079899280e+00 -8.1563440981107718e+00 -6.5866597501694137e+00
-    3 -1.5182007813606839e+00  3.2285255139145235e+01  3.9064404411028590e+01
+    3 -2.9707237672744302e-01  5.2915623881067980e+01  5.1462135248962241e+01
-    4 -1.0348744110198286e+01 -1.3094301866734417e+01  1.0128169901801693e+01
+    4 -1.3474759165646581e+01 -2.1796354081389847e+01  1.0404041775592727e+01
-    5 -3.2375489345607832e+01 -3.4370610680893911e+01 -2.0168357918693932e+01
+    5 -3.9969510582025805e+01 -4.7883964205194445e+01 -2.2295653940762463e+01
-    6  3.4393337686199708e+01 -3.8003235361688583e+00 -1.8093233227629561e+01
+    6  3.5513144692452883e+01 -5.2230478544001331e+00 -1.9967331414759983e+01
-    7 -1.2106262519144842e+01  1.1078045184351328e+01 -2.6100423851877861e+00
+    7 -1.3141080293140208e+01  1.1737017796016362e+01 -2.8719233967504918e+00
-    8 -8.3560236482204910e+00 -2.5182156552649889e+01  4.8130027344858803e+01
+    8 -7.5072163530686016e+00 -2.7612742492512091e+01  5.5531252764148959e+01
-    9 -1.1471272138640636e+01  1.1840316345901936e+01 -4.9712898842505426e-01
+    9 -1.3496615614426194e+01  1.3939678288256896e+01 -3.3102772174179584e-01
-   10  1.2396338462040639e+01  3.4332880451417964e+01 -4.1601518933016564e+01
+   10  1.2306280437647038e+01  4.0751132927235759e+01 -5.0707025556664895e+01
-   11 -1.8145647028143578e+01 -4.2265898912400477e+00  7.6862976472209601e+00
+   11 -1.9057013299568268e+01 -6.9239381290868431e+00  8.9185294031013740e+00
-   12 -5.2076108717465459e+00 -1.3047421301665519e+01 -4.1603314493525314e+00
+   12 -9.2656690702987667e+00 -1.0263709057962135e+01 -7.8624630945648750e+00
-   13  8.7158531706520215e-01  2.3170016775399565e+00  1.5314194584713752e+00
+   13  2.4489502984114528e+00  6.2284887545653573e+00 -8.8034212951717095e-02
-   14  1.2082035262688338e+01 -9.4165918550001049e-01 -4.5537527658096337e+00
+   14  1.4050613823675080e+01 -8.2707042101779802e+00 -6.0540825820707997e+00
-   15  7.2870758492678789e+00 -3.1937612071599899e+00  8.8378414744931124e+00
+   15  1.1284464526661036e+01 -5.5287408576449808e+00  1.6299463854690750e+01
-   16  2.8635260343706244e+00  7.3964256110471656e+00  3.5494695660817350e+00
+   16  7.8869229788968109e-01  8.8407924519403771e+00  4.5226970079595503e+00
-   17  6.6459395223166917e-01 -9.1957107440755292e-01  4.9267384061220348e-01
+   17  1.3127184482203083e+00 -1.7893955516240998e+00  9.6553936741530322e-01
-   18 -9.8995279817258641e-02 -7.5631006574017379e-01  2.9593774651803217e+00
+   18  1.2694956105094679e-01  1.2751722153999723e+00 -5.1545565105565174e+00
-   19  8.3101921479118990e-01  1.0583749329236165e+00 -1.2993731762218426e+00
+   19 -1.4846968851065028e+00 -1.8535321439652668e+00  2.2128825320928631e+00
-   20 -7.3202393497393126e-01 -3.0206486718344266e-01 -1.6600042889584792e+00
+   20  1.3577473240555560e+00  5.7835992856529450e-01  2.9416739784636539e+00
-   21  6.1109204941448436e-01  7.0999737764087489e-01 -2.2566864027357312e+00
+   21  2.9244787860493995e+00  3.6352659652262287e+00 -1.0927678024393749e+01
-   22 -1.0410043275800609e+00 -6.8558865111744138e-01  8.1771769653891901e-01
+   22 -5.1895978704720935e+00 -3.5257644330904849e+00  3.8710622844172722e+00
-   23  4.2991227816557653e-01 -2.4408726523433510e-02  1.4389687061968122e+00
+   23  2.2651190844226941e+00 -1.0950153213574376e-01  7.0566157399764782e+00
-   24  3.3893778636536553e-01 -1.2990937371098246e+00  7.6550793422416807e-01
+   24 -1.0411087961103460e+00  4.0415481427544702e+00 -2.4037464775633905e+00
-   25  2.4572908656485981e-01  8.9465900936050491e-01 -1.4853157901068351e-01
+   25 -8.2768762397509377e-01 -2.7935515297939277e+00  4.5714842187279736e-01
-   26 -5.8466687293022535e-01  4.0443472774931966e-01 -6.1697635521348460e-01
+   26  1.8687964200854397e+00 -1.2479966129605424e+00  1.9465980556905931e+00
-   27 -2.0166798479784136e-02  1.5319986542267661e-01 -4.9145781401381948e-02
+   27 -2.3770330946966578e-01  1.9359478428067436e+00 -6.5562900876955288e-01
-   28 -3.9170468228166465e-02 -9.1581870730467918e-02  7.8873212599255699e-04
+   28 -5.1370135722491139e-01 -1.1575378709264035e+00  2.5153324043681036e-02
-   29  5.9337266707950601e-02 -6.1617994692208702e-02  4.8357049275389391e-02
+   29  7.5140466669457717e-01 -7.7840997188034011e-01  6.3047568472587190e-01
 ...

unittest/force-styles/tests/angle-cross.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Tue Aug  4 02:05:46 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -19,68 +19,68 @@ extract: ! ""
 natoms: 29
 init_energy: -138.932277153618
 init_stress: ! |-
-  -4.2805178950841434e+02 -6.8931627675603272e+02 -1.3391464673179194e+03  1.7315796064284473e+02 -4.7373177498509804e+01 -1.2493656046964837e+02
+  -4.2805178950841440e+02 -6.8931627675603272e+02 -1.3391464673179194e+03  1.7315796064284467e+02 -4.7373177498509762e+01 -1.2493656046964831e+02
 init_forces: ! |2
-    1  4.1261771156832864e+01 -3.9901180365329722e+01 -5.8374199387912931e+01
+    1  4.1261771156832864e+01 -3.9901180365329751e+01 -5.8374199387912959e+01
-    2 -3.6935073144563262e+01 -4.1436803276575638e+01  3.1801084962114309e+01
+    2 -3.6935073144563269e+01 -4.1436803276575645e+01  3.1801084962114324e+01
-    3 -3.2573818619875419e+02 -6.6500679467513812e+00  1.4291055848554771e+02
+    3 -3.2573818619875419e+02 -6.6500679467513315e+00  1.4291055848554771e+02
     4  2.6997608680775113e+02 -7.2399407558115584e+01  1.5603217496050598e+02
-    5  9.0142725537811359e+01  8.3784243775028855e+01 -3.1041619931467909e+02
+    5  9.0142725537811359e+01  8.3784243775028870e+01 -3.1041619931467909e+02
     6  7.0518354707600892e+01 -3.5688408606101547e+01 -1.9863264840396582e+01
     7 -3.1099772047202357e+01  4.2191781474751821e+01  8.0541672920710511e+01
     8 -3.3291691525631649e+01  1.1421233563604184e+02  4.5145975856099867e+01
     9 -2.0097568628798609e+01 -2.8949808125067534e+01 -9.9834623873123718e+01
-   10 -1.8926705389391168e+02 -2.9499473880339724e+02 -1.9126304362253541e+02
+   10 -1.8926705389391168e+02 -2.9499473880339724e+02 -1.9126304362253546e+02
-   11  1.0871064004892659e+02  1.9947452100760881e+02  3.3898316466944209e+02
+   11  1.0871064004892659e+02  1.9947452100760881e+02  3.3898316466944215e+02
-   12  1.6577321129406224e+02  2.3860689874372537e+02 -1.1277910127691004e+02
+   12  1.6577321129406224e+02  2.3860689874372534e+02 -1.1277910127691004e+02
-   13 -1.3827402271990965e+02  2.9192785722581753e+01  1.5604081681362711e+01
+   13 -1.3827402271990968e+02  2.9192785722581760e+01  1.5604081681362711e+01
-   14  3.2683184972651915e+01 -2.7370682688527136e+01  1.4257278340569977e+02
+   14  3.2683184972651922e+01 -2.7370682688527136e+01  1.4257278340569979e+02
    15 -1.3704545056389415e+01 -2.1010776334000127e+02 -5.4827359766131927e+01
    16 -1.6260788071214986e+01  5.4319222370483033e+01  3.0878888817764548e+01
    17  2.5602726760738861e+01 -4.2829280203544968e+00 -1.3711259367755784e+02
-   18  4.4382898505726800e+01  3.8575853540595062e+01  8.4942962936193993e+00
+   18  4.4382898505726807e+01  3.8575853540595070e+01  8.4942962936193780e+00
-   19 -4.0669070046367011e+01 -3.0398559842419200e+01 -2.9790776450486824e+01
+   19 -4.0669070046367004e+01 -3.0398559842419193e+01 -2.9790776450486810e+01
-   20 -3.7138284593597923e+00 -8.1772936981758662e+00  2.1296480156867425e+01
+   20 -3.7138284593598030e+00 -8.1772936981758768e+00  2.1296480156867432e+01
-   21  4.8125944561078576e+01  2.1993457392981661e+01  2.1164315021860890e+01
+   21  4.8125944561078583e+01  2.1993457392981664e+01  2.1164315021860872e+01
-   22 -4.3995064087630098e+01 -1.6036579945545959e+01 -4.0751411025849421e+01
+   22 -4.3995064087630091e+01 -1.6036579945545956e+01 -4.0751411025849407e+01
-   23 -4.1308804734484790e+00 -5.9568774474356996e+00  1.9587096003988531e+01
+   23 -4.1308804734484923e+00 -5.9568774474357085e+00  1.9587096003988535e+01
    24  4.4750995566613383e+01  2.8951721466978508e+01  2.3322963994109926e+01
    25 -4.8220422931020614e+01 -9.2520584071419378e+00 -3.3809259662730113e+01
    26  3.4694273644072284e+00 -1.9699663059836571e+01  1.0486295668620187e+01
    27  4.7585743845211717e+01  1.8785871750636648e+01  2.1506067119647888e+01
    28 -4.9785651292999155e+01  1.9503981519706528e+00 -2.8387090726034970e+01
    29  2.1999074477874405e+00 -2.0736269902607301e+01  6.8810236063870809e+00
-run_energy: -889.986798682076
+run_energy: -143.17285626124
-run_stress: ! |2-
+run_stress: ! |-
-   6.2032360151200282e+02  5.2404271480687089e+02 -7.9766346305103582e+02  1.8788017500161166e+02 -3.3065243080514335e+02 -1.9541086664451404e+02
+  -4.2136943025425171e+02 -6.8143523471945389e+02 -1.3373080481523612e+03  1.7225234470532837e+02 -5.0415065989752279e+01 -1.2628092326319543e+02
 run_forces: ! |2
-    1  1.2410095526751289e+02  7.7107736904240781e+01 -4.4093648318567098e+01
+    1  4.1923692106109975e+01 -3.9012621586607779e+01 -5.8344448698273837e+01
-    2 -4.4510271992921041e+01 -4.5619512048781388e+01  4.1046404593008859e+01
+    2 -3.7118533283239934e+01 -4.1610138580200328e+01  3.1878934012758794e+01
-    3 -7.1737120871520744e+02  1.1731035280496367e+02  3.1906281222623056e+02
+    3 -3.2875608950810692e+02 -5.4575617693828899e+00  1.4423369516485488e+02
-    4  2.9648870407307368e+02 -7.6538903731607789e+01  1.6140330965017336e+02
+    4  2.7006021790986608e+02 -7.2137893980818205e+01  1.5631086706713808e+02
-    5  1.0026655172616390e+02  8.7788729411632005e+01 -3.4300001131890929e+02
+    5  9.0253422442019456e+01  8.3814641969903647e+01 -3.1060172880897829e+02
-    6  3.4849367490473037e+02 -2.8205577430636208e+02 -2.5719791408224165e+02
+    6  7.2812758717994200e+01 -3.8016446245662216e+01 -2.1645111449568191e+01
-    7 -4.5693333755656603e+01  5.8517091234287307e+01  9.5255349706311947e+01
+    7 -3.1138799998448683e+01  4.2304748565035339e+01  8.0556472805651850e+01
-    8 -1.5567919750483691e+02  3.5623689847871810e+02  2.5733162917382754e+02
+    8 -3.4052122008972383e+01  1.1561924521860692e+02  4.6504388187843233e+01
-    9 -2.0241139553713793e+01 -4.5633636920096777e+01 -1.4136212461520404e+02
+    9 -2.0205307286762000e+01 -2.8933593317815955e+01 -1.0018846802005910e+02
-   10 -5.0563564520435619e+02 -8.9458027939934959e+02 -5.1224441958153523e+02
+   10 -1.9195506001270834e+02 -2.9911198259816035e+02 -1.9309836172393551e+02
-   11  9.9129502224764863e+01  2.4918320141218032e+02  5.3289039476810501e+02
+   11  1.0897916905632175e+02  2.0014159923061675e+02  3.4037391562666085e+02
-   12  5.4675965939691775e+02  7.2245181913254692e+02 -2.6073823924297500e+02
+   12  1.6857737718075367e+02  2.4231570592139727e+02 -1.1370297079679960e+02
-   13 -1.6843077637066705e+02  2.0930840623941872e+01  1.3253648491547258e+01
+   13 -1.3875679683761231e+02  2.8854437622249360e+01  1.5551950102510107e+01
-   14  3.6029135878922879e+01 -4.0482344788499539e+01  1.5508129105553371e+02
+   14  3.2678848269914070e+01 -2.7415338829175326e+01  1.4267344380443686e+02
-   15  1.6546004038532232e+00 -2.7170978973512308e+02 -8.7945682620661728e+01
+   15 -1.3311355451662230e+01 -2.1063122987826182e+02 -5.5389356311230543e+01
-   16  7.6285319212612194e+01 -2.2584716543975293e+01  2.1686618269540631e+02
+   16 -1.5636586240749754e+01  5.3656270664040377e+01  3.2200339997560448e+01
-   17  2.8353470008807250e+01 -1.0321712528715462e+01 -1.4560898258005068e+02
+   17  2.5645164945283511e+01 -4.3798424057647338e+00 -1.3731356096056993e+02
-   18  5.0761083509487648e+01  4.5876997617787652e+01  4.1461514924504499e+00
+   18  4.4124140299118373e+01  3.8495708627761331e+01  8.0019354874683550e+00
-   19 -3.6248289725249840e+01 -2.7244416085659807e+01 -2.7471372147322061e+01
+   19 -4.0145442933587447e+01 -3.0090733684041400e+01 -2.9218498199893862e+01
-   20 -1.4512793784237811e+01 -1.8632581532127848e+01  2.3325220654871611e+01
+   20 -3.9786973655309277e+00 -8.4049749437199317e+00  2.1216562712425507e+01
-   21  6.2092747177666155e+01  2.9035902409181922e+01  1.9655639900605195e+01
+   21  4.8448042879119711e+01  2.2185416657195066e+01  2.0791950145986359e+01
-   22 -4.4008555668269942e+01 -1.5835759606379121e+01 -4.1366741507205347e+01
+   22 -4.4085362856941870e+01 -1.6113371744624057e+01 -4.0537326060438865e+01
-   23 -1.8084191509396216e+01 -1.3200142802802802e+01  2.1711101606600153e+01
+   23 -4.3626800221778375e+00 -6.0720449125710081e+00  1.9745375914452506e+01
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+   29  2.2383062913328651e+00 -2.0829402219138053e+01  6.8755288229471168e+00
 ...

unittest/force-styles/tests/angle-fourier.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,27 +50,27 @@ init_forces: ! |2
    27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
    29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-run_energy: 380.087499627958
+run_energy: 400.532578826681
 run_stress: ! |-
-  -3.4329754923059610e+01 -6.4014673607513686e+01  9.8344428530573325e+01  6.2684140379910403e+01 -3.0630276889906185e+01  6.5730500220415768e+00
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 run_forces: ! |2
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    20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00

unittest/force-styles/tests/angle-fourier_simple.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
    27  1.3169752428031160e+01 -1.0811335053602835e+02  3.6826995619636030e+01
    28  2.8796447607995553e+01  6.4642561032416026e+01 -1.5016412228095177e+00
    29 -4.1966200036026713e+01  4.3470789503612323e+01 -3.5325354396826512e+01
-run_energy: 2264.52119449875
+run_energy: 2473.12574569709
-run_stress: ! |2-
+run_stress: ! |-
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 run_forces: ! |2
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+   29 -4.2062597727812062e+01  4.3496244349456816e+01 -3.5272206581159494e+01
 ...

unittest/force-styles/tests/angle-harmonic.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
    27 -2.8720725187343144e-01  2.3577465459556626e+00 -8.0312673032167137e-01
    28 -6.2799575211499037e-01 -1.4097313073755557e+00  3.2747938980615732e-02
    29  9.1520300398842180e-01 -9.4801523858010661e-01  7.7037879134105569e-01
-run_energy: 29.2286477697792
+run_energy: 41.2832373902946
 run_stress: ! |2-
-   6.7161703985479804e+01 -7.4680138065367487e+01  7.5184340798876628e+00  5.7521437901240859e+01 -2.7304190748521741e+01 -1.4932945649428730e+01
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 run_forces: ! |2
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-   24  4.1516966455944304e-01 -1.5912776575035221e+00  9.3767616296745859e-01
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-   25  3.0070697634261156e-01  1.0957067953103508e+00 -1.8209981159009775e-01
+   25 -9.2712094527151212e-01 -3.1291890525016810e+00  5.1208215565053306e-01
-   26 -7.1587664090205461e-01  4.9557086219317126e-01 -7.5557635137736079e-01
+   26  2.0933187749620479e+00 -1.3979514373657593e+00  2.1804744296864591e+00
-   27 -1.4554421797154906e-02  1.1056084388051551e-01 -3.5467198058544314e-02
+   27 -2.6804542538019893e-01  2.1830651328697592e+00 -7.3931790038943679e-01
-   28 -2.8257906393508312e-02 -6.6089589395261994e-02  5.7412954785297787e-04
+   28 -5.7927072943126978e-01 -1.3052929090347605e+00  2.8365455885795143e-02
-   29  4.2812328190663218e-02 -4.4471254485253520e-02  3.4893068510691336e-02
+   29  8.4731615481146871e-01 -8.7777222383499887e-01  7.1095244450364159e-01
 ...

unittest/force-styles/tests/angle-hybrid.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:34 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -51,37 +51,37 @@ init_forces: ! |2
    27 -2.8720725187343144e-01  2.3577465459556626e+00 -8.0312673032167137e-01
    28 -6.2799575211499037e-01 -1.4097313073755557e+00  3.2747938980615732e-02
    29  9.1520300398842180e-01 -9.4801523858010661e-01  7.7037879134105569e-01
-run_energy: -678.497727741936
+run_energy: -669.682915883011
 run_stress: ! |2-
-   8.2140048770505047e+01 -6.7140087335752213e+01 -1.4999961434752873e+01  4.2405310501261120e+01 -3.2761641882477846e+01 -1.5227450692944958e+01
+   1.0910827460635431e+02 -7.6717747945181756e+01 -3.2390526661172551e+01  6.9397333601070585e+01 -3.2919024520896613e+01 -9.3879103935841197e+00
 run_forces: ! |2
-    1  3.6196009547824410e+01  1.1487083370831206e+01 -1.7344933379630366e+01
+    1  4.7317043425228775e+01  8.2803400468351640e+00 -3.2022741474282327e+01
-    2 -1.7615598459241220e+00 -1.3626889019099266e+01 -1.1372753028008844e+01
+    2 -1.1507396121610043e+00 -9.3800428273681664e+00 -7.5750298470193211e+00
-    3 -9.1117561375465321e+00  3.4778556240356963e+01  3.6079449053774489e+01
+    3 -7.0722723744612948e+00  5.3120552129380108e+01  4.5464393600034171e+01
-    4 -1.1938356622920127e+01 -1.3536571330679612e+01  1.2313793395926419e+01
+    4 -1.7156487213177229e+01 -2.2199431380438227e+01  1.5423862413015085e+01
-    5 -3.3250059393122804e+01 -3.7250456744001504e+01 -2.1515052704694316e+01
+    5 -4.3774148945103477e+01 -4.9580631677813287e+01 -2.3555256603215724e+01
-    6  2.6632193553538304e+01  1.0886442763901238e+01 -5.4988176854674879e+00
+    6  2.8582136701975742e+01  1.2250206029073558e+01 -5.2918320968928203e+00
-    7 -3.9769255664464103e+00  3.6279578054976165e+00 -8.8523980649771361e-01
+    7 -4.0433921589706658e+00  3.6088512198553104e+00 -8.8346207971269153e-01
-    8 -1.4478102089609642e+01 -2.1136011291890696e+01  2.8008021072612827e+01
+    8 -1.6100382908522299e+01 -2.2479778216429441e+01  3.0308685247449411e+01
-    9 -3.7330506232075189e+00  3.8961732678258452e+00 -9.4673356033210698e-02
+    9 -3.8765997707298476e+00  4.0314231532636722e+00 -1.0094598622123530e-01
-   10 -2.4554596442123917e+00  3.7755869619854806e+01 -2.3056093893912518e+01
+   10 -3.0127554499097524e+00  4.1839118845102284e+01 -2.5278694388259829e+01
-   11 -5.2006351048006554e+00 -1.1149399238878011e+00  2.0181071509415172e+00
+   11 -5.0636093903406154e+00 -1.5836940795577710e+00  2.2122864002357181e+00
-   12  1.3328408204317139e+00 -1.5840824317314473e+01 -4.4826207159795466e+00
+   12 -6.0437037739721182e+00 -1.1714116472236709e+01 -1.0834285417835348e+01
-   13  1.6866763385590779e+00  4.6546602357244318e+00 -6.0071491695716817e-01
+   13  3.3948471920723367e+00  8.6692910641428309e+00 -8.5533159046844065e-01
-   14  6.6825233317930284e+00 -6.5086865978360695e+00 -2.9031475821958308e+00
+   14  8.3711862952624507e+00 -1.4706373371942306e+01 -4.3599928418467879e+00
-   15  9.0252416662284212e+00 -2.6639855071364096e+00  7.6079501074977962e+00
+   15  1.5472767163774250e+01 -5.0378189247377430e+00  1.5256421410739964e+01
-   16  3.1183900445676671e+00  6.2909643334076675e+00  8.1445871688812077e-01
+   16  2.7028526717416108e+00  6.8630083227935339e+00  1.0230239724999741e+00
-   17  1.2320297248475742e+00 -1.6993429055539448e+00  9.1226757173582018e-01
+   17  1.4532581472931438e+00 -1.9809038599228157e+00  1.0688992817802037e+00
-   18 -1.1709942604030477e-01 -8.9468235295761567e-01  3.5008479949198765e+00
+   18  1.4201882413835776e-01  1.4265339757773212e+00 -5.7663956896747468e+00
-   19  9.8256914435044085e-01  1.2515894863018922e+00 -1.5372413162209382e+00
+   19 -1.6609130686729214e+00 -2.0735307593210943e+00  2.4755525101126916e+00
-   20 -8.6546971831013608e-01 -3.5690713334427648e-01 -1.9636066786989381e+00
+   20  1.5188942445345637e+00  6.4699678354377321e-01  3.2908431795620547e+00
-   21  6.0524643645662579e-01  7.0314728523699110e-01 -2.2349906198624576e+00
+   21  3.2242729509516277e+00  4.0079233768385976e+00 -1.2047892238650938e+01
-   22 -1.0299517357238845e+00 -6.7850914711871291e-01  8.1029011311054200e-01
+   22 -5.7215184687399532e+00 -3.8871624402883245e+00  4.2679223469272056e+00
-   23  4.2470529926725875e-01 -2.4638138118278141e-02  1.4247005067519156e+00
+   23  2.4972455177883255e+00 -1.2076093655027353e-01  7.7799698917237325e+00
-   24  4.1516966455944304e-01 -1.5912776575035221e+00  9.3767616296745859e-01
+   24 -1.1661978296905358e+00  4.5271404898674401e+00 -2.6925565853369919e+00
-   25  3.0070697634261156e-01  1.0957067953103508e+00 -1.8209981159009775e-01
+   25 -9.2712094527151212e-01 -3.1291890525016810e+00  5.1208215565053306e-01
-   26 -7.1587664090205461e-01  4.9557086219317126e-01 -7.5557635137736079e-01
+   26  2.0933187749620479e+00 -1.3979514373657593e+00  2.1804744296864591e+00
-   27 -1.4554421797154906e-02  1.1056084388051551e-01 -3.5467198058544314e-02
+   27 -2.6804542538019893e-01  2.1830651328697592e+00 -7.3931790038943679e-01
-   28 -2.8257906393508312e-02 -6.6089589395261994e-02  5.7412954785297787e-04
+   28 -5.7927072943126978e-01 -1.3052929090347605e+00  2.8365455885795143e-02
-   29  4.2812328190663218e-02 -4.4471254485253520e-02  3.4893068510691336e-02
+   29  8.4731615481146871e-01 -8.7777222383499887e-01  7.1095244450364159e-01
 ...

unittest/force-styles/tests/angle-mm3.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Tue Aug  4 02:07:04 202
+date_generated: Tue Sep 15 09:44:35 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -19,68 +19,68 @@ extract: ! ""
 natoms: 29
 init_energy: 44.7246154856262
 init_stress: ! |2-
-   9.6483539484715649e+01 -7.3120175237333171e+01 -2.3363364247382489e+01  9.6221737253953165e+01 -3.1311135458252558e+01 -1.7557146927751806e+01
+   9.6483539484715550e+01 -7.3120175237333257e+01 -2.3363364247382318e+01  9.6221737253953094e+01 -3.1311135458252629e+01 -1.7557146927751774e+01
 init_forces: ! |2
-    1  4.4689184239622811e+01  1.4410850488342223e+01 -4.9896003676738601e+01
+    1  4.4689184239622783e+01  1.4410850488342238e+01 -4.9896003676738502e+01
-    2 -1.0347123094666624e+00 -8.3778135595728997e+00 -6.7367868738801651e+00
+    2 -1.0347123094666664e+00 -8.3778135595729282e+00 -6.7367868738801882e+00
-    3  4.6051547598378484e+00  7.6238656099244039e+01  8.0924821901641337e+01
+    3  4.6051547598378555e+00  7.6238656099243968e+01  8.0924821901641266e+01
     4 -1.3879556638976471e+01 -2.5509672482964671e+01  9.4826500118368635e+00
-    5 -4.8662433133193005e+01 -7.2269667876505977e+01 -3.1280325044276090e+01
+    5 -4.8662433133192977e+01 -7.2269667876505906e+01 -3.1280325044276069e+01
     6  4.2630030017502165e+01 -1.4584975822585262e+01 -2.8437404960316339e+01
     7 -1.8500794405118786e+01  1.6518275777933866e+01 -4.0339107370898475e+00
     8 -1.4191729253133266e+01 -3.4864230574246292e+01  7.5918883739362883e+01
     9 -1.5796555588594202e+01  1.6195942437882501e+01 -3.7228001790677689e-01
-   10  1.8322429576874946e+01  5.9405823367322235e+01 -6.9720265077692162e+01
+   10  1.8322429576874924e+01  5.9405823367322235e+01 -6.9720265077692119e+01
-   11 -2.5541108989280865e+01 -1.1403183226794766e+01  1.3233874660940693e+01
+   11 -2.5541108989280843e+01 -1.1403183226794742e+01  1.3233874660940675e+01
-   12 -6.6849905958062745e+00 -1.4573899088230753e+01 -7.9431956449961731e+00
+   12 -6.6849905958063056e+00 -1.4573899088230753e+01 -7.9431956449961483e+00
-   13  2.6386638124624522e+00  6.6821772047683305e+00 -2.5200611835550557e-01
+   13  2.6386638124624513e+00  6.6821772047683288e+00 -2.5200611835554199e-01
-   14  1.7062014144274453e+01 -9.5655590628320333e+00 -7.3297792370284753e+00
+   14  1.7062014144274485e+01 -9.5655590628320475e+00 -7.3297792370284887e+00
    15  1.2590362179775433e+01 -6.6233814314601647e+00  1.9505432098849852e+01
    16  2.5818882071551919e-01  1.0357871783493341e+01  5.8369792597804713e+00
    17  1.4958533625039077e+00 -2.0372140337937137e+00  1.0993157158679869e+00
-   18  1.6336476139296607e-01  1.7071567478868546e+00 -6.9281945549275328e+00
+   18  1.6336476139296474e-01  1.7071567478868408e+00 -6.9281945549274777e+00
-   19 -2.0002819887482959e+00 -2.4919453319891600e+00  2.9670497500280750e+00
+   19 -2.0002819887482799e+00 -2.4919453319891400e+00  2.9670497500280515e+00
-   20  1.8369172273553298e+00  7.8478858410230534e-01  3.9611448048994573e+00
+   20  1.8369172273553152e+00  7.8478858410229935e-01  3.9611448048994262e+00
-   21  3.6622530369381416e+00  4.5845356902040812e+00 -1.3701042411933230e+01
+   21  3.6622530369381256e+00  4.5845356902040626e+00 -1.3701042411933173e+01
-   22 -6.5214087195934987e+00 -4.4462929914148557e+00  4.8435089311126376e+00
+   22 -6.5214087195934711e+00 -4.4462929914148379e+00  4.8435089311126180e+00
-   23  2.8591556826553570e+00 -1.3824269878922513e-01  8.8575334808205923e+00
+   23  2.8591556826553455e+00 -1.3824269878922490e-01  8.8575334808205550e+00
    24 -1.3449587561612431e+00  5.2279343877424056e+00 -3.1125116049354911e+00
    25 -1.0788495447525834e+00 -3.6145543163951412e+00  5.9113806641683375e-01
    26  2.4238083009138265e+00 -1.6133800713472644e+00  2.5213735385186573e+00
    27 -2.9077025434585668e-01  2.3869960050754981e+00 -8.1309006692665386e-01
    28 -6.3578646910720737e-01 -1.4272199888098533e+00  3.3154199570463894e-02
    29  9.2655672345306406e-01 -9.5977601626564502e-01  7.7993586735619003e-01
-run_energy: 28.5216147491206
+run_energy: 44.3963062209567
 run_stress: ! |2-
-   6.8461353854478219e+01 -7.0950008061963530e+01  2.4886542074852920e+00  5.5870749189169125e+01 -2.7667972182039183e+01 -1.6996023033360832e+01
+   9.4780140946000415e+01 -7.2437928047641378e+01 -2.2342212898359016e+01  9.4615808363649876e+01 -3.1856450072762396e+01 -1.8642069063830736e+01
 run_forces: ! |2
-    1  3.0380072332525348e+01  1.3814126903880505e+01 -2.0438184527799478e+01
+    1  4.4113926303928523e+01  1.4735518086541525e+01 -4.9141715974909346e+01
-    2 -1.5896758508862501e+00 -1.3186713957024102e+01 -1.0957750561693299e+01
+    2 -1.0675648446398882e+00 -8.7083109832158581e+00 -7.0322569937281294e+00
-    3  1.0173706748711790e+00  3.4749452305760151e+01  4.6613519883555128e+01
+    3  5.2317239162825988e+00  7.5221631110658564e+01  8.0173133383269388e+01
-    4 -1.0383808658739017e+01 -1.3092365246467571e+01  1.0237776620551353e+01
+    4 -1.3887921415601015e+01 -2.5001639271033945e+01  9.7318436563202937e+00
-    5 -3.4745343543018002e+01 -3.8258698544781538e+01 -2.3605370769960434e+01
+    5 -4.8671779613078051e+01 -7.1754959100400711e+01 -3.1236340783667664e+01
-    6  4.0787323590543807e+01 -1.0201577912271816e+01 -2.3948461973825886e+01
+    6  4.2690569355593759e+01 -1.4646513866760488e+01 -2.8494498531131782e+01
-    7 -1.6198436571694629e+01  1.4913874197821972e+01 -3.4306120590974016e+00
+    7 -1.8538189975839735e+01  1.6563782535087753e+01 -4.0517773757888831e+00
-    8 -1.3465852437235963e+01 -3.0185469919264790e+01  6.0837800511112157e+01
+    8 -1.4052595014401200e+01 -3.4766110126709762e+01  7.5862147043604523e+01
-    9 -1.2716454112122053e+01  1.3041502725150096e+01 -5.8377443421772757e-01
+    9 -1.5821983538308260e+01  1.6220871157648649e+01 -3.5951160651071579e-01
-   10  1.7027475118237291e+01  4.5315690176362438e+01 -5.1379767191696686e+01
+   10  1.8369767302920256e+01  5.8963497155097841e+01 -6.9557748972567737e+01
-   11 -2.2855844833833256e+01 -5.5494228294778045e+00  1.0138888484515970e+01
+   11 -2.5510712057854295e+01 -1.1336886088949173e+01  1.3204630009070282e+01
-   12 -4.4269952322579140e+00 -1.7470425947183756e+01 -4.6317953693609208e+00
+   12 -6.8118307800175675e+00 -1.4935416852785352e+01 -7.4652801808920284e+00
-   13  7.6465435292114470e-01  2.0155421267026603e+00  1.9370658422010325e+00
+   13  2.5661796976841336e+00  6.5290525900184910e+00 -1.3891512480189849e-01
-   14  1.4672307445518555e+01  1.0427182317397055e-01 -5.4211481924917226e+00
+   14  1.7057824029716013e+01 -8.9565844537150223e+00 -7.2659820051184028e+00
-   15  7.7515783031017698e+00 -3.5744171309510042e+00  9.8109367651667689e+00
+   15  1.2523993303170752e+01 -6.4249996877582092e+00  1.8894605564375958e+01
-   16  3.4121913655913687e+00  8.3565191811471671e+00  4.3979250745677350e+00
+   16  3.3392926114233301e-01  1.0307325461265727e+01  5.7929913531049007e+00
-   17  5.6943805647662382e-01 -7.9188795257658329e-01  4.2295189847340964e-01
+   17  1.4746640693016377e+00 -2.0102576649900650e+00  1.0846765393712383e+00
-   18 -1.1595207714960087e-01 -8.8592994767285993e-01  3.4666075636248141e+00
+   18  1.4626511084156957e-01  1.4691850370582769e+00 -5.9388009816760370e+00
-   19  9.7283502868341010e-01  1.2392405135742253e+00 -1.5222371111054831e+00
+   19 -1.7105664597497281e+00 -2.1355214168723151e+00  2.5495684710511335e+00
-   20 -8.5688295153380922e-01 -3.5331056590136534e-01 -1.9443704525193310e+00
+   20  1.5643013489081585e+00  6.6633637981403815e-01  3.3892325106249030e+00
-   21  5.6171987735395690e-01  6.5254583338821914e-01 -2.0741987744859971e+00
+   21  3.4390818119558602e+00  4.2749401402035128e+00 -1.2850548799300885e+01
-   22 -9.5527937700173116e-01 -6.2942572231870320e-01  7.5223417657219804e-01
+   22 -6.1026388346388476e+00 -4.1461061685683793e+00  4.5522857029473531e+00
-   23  3.9355949964777426e-01 -2.3120111069515975e-02  1.3219645979137991e+00
+   23  2.6635570226829874e+00 -1.2883397163513322e-01  8.2982630963535318e+00
-   24  4.1742703452645963e-01 -1.5999295770543851e+00  9.4277327946116163e-01
+   24 -1.1974807198960937e+00  4.6485799115650313e+00 -2.7647836829203936e+00
-   25  3.0228085645331310e-01  1.1016277327143633e+00 -1.8312389454553685e-01
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 ...

unittest/force-styles/tests/angle-quartic.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:35 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
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    29  9.1331657440762881e-01 -9.4606117594995109e-01  7.6879087550810066e-01
-run_energy: 29.1502240990426
+run_energy: 40.8070328565151
 run_stress: ! |2-
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 run_forces: ! |2
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+   29  8.4570761801340266e-01 -8.7610580338536093e-01  7.0960276150468105e-01
 ...

unittest/force-styles/tests/angle-table_linear.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:35 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
    27 -2.8720725187343266e-01  2.3577465459556737e+00 -8.0312673032167514e-01
    28 -6.2799575211499314e-01 -1.4097313073755624e+00  3.2747938980615898e-02
    29  9.1520300398842580e-01 -9.4801523858011116e-01  7.7037879134105924e-01
-run_energy: 29.2317863480852
+run_energy: 41.2864477972198
 run_stress: ! |2-
-   6.7161703985479718e+01 -7.4680138065367359e+01  7.5184340798876548e+00  5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428691e+01
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 run_forces: ! |2
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 ...

unittest/force-styles/tests/angle-table_spline.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:35 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -50,37 +50,37 @@ init_forces: ! |2
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    29  9.1520300398842580e-01 -9.4801523858011116e-01  7.7037879134105924e-01
-run_energy: 29.2286477697792
+run_energy: 41.2832373902946
 run_stress: ! |2-
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 run_forces: ! |2
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+   15  1.2392009100170998e+01 -6.0827695435257247e+00  1.7929674392339585e+01
-   16  3.6043562512330527e+00  8.0382102532623314e+00  4.0048096667552056e+00
+   16  4.7158712437379569e-01  1.0631038523396514e+01  6.0960085687560088e+00
-   17  5.4695804680835325e-01 -7.5537048761029524e-01  4.0487452808956131e-01
+   17  1.4458707962589645e+00 -1.9708579331587333e+00  1.0634586790394511e+00
-   18 -1.1709942604030243e-01 -8.9468235295759790e-01  3.5008479949198064e+00
+   18  1.4201882413835887e-01  1.4265339757773328e+00 -5.7663956896747930e+00
-   19  9.8256914435042142e-01  1.2515894863018673e+00 -1.5372413162209075e+00
+   19 -1.6609130686729350e+00 -2.0735307593211112e+00  2.4755525101127116e+00
-   20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00
+   20  1.5188942445345761e+00  6.4699678354377854e-01  3.2908431795620818e+00
-   21  6.0524643645662701e-01  7.0314728523699266e-01 -2.2349906198624625e+00
+   21  3.2242729509516455e+00  4.0079233768386207e+00 -1.2047892238651006e+01
-   22 -1.0299517357238868e+00 -6.7850914711871446e-01  8.1029011311054377e-01
+   22 -5.7215184687399852e+00 -3.8871624402883467e+00  4.2679223469272296e+00
-   23  4.2470529926725969e-01 -2.4638138118278197e-02  1.4247005067519189e+00
+   23  2.4972455177883397e+00 -1.2076093655027398e-01  7.7799698917237752e+00
-   24  4.1516966455942839e-01 -1.5912776575034653e+00  9.3767616296742518e-01
+   24 -1.1661978296905469e+00  4.5271404898674845e+00 -2.6925565853370190e+00
-   25  3.0070697634260080e-01  1.0957067953103117e+00 -1.8209981159009125e-01
+   25 -9.2712094527152134e-01 -3.1291890525017116e+00  5.1208215565053816e-01
-   26 -7.1587664090202918e-01  4.9557086219315349e-01 -7.5557635137733392e-01
+   26  2.0933187749620683e+00 -1.3979514373657729e+00  2.1804744296864809e+00
-   27 -1.4554421797121797e-02  1.1056084388026395e-01 -3.5467198058463670e-02
+   27 -2.6804542538020482e-01  2.1830651328698081e+00 -7.3931790038945333e-01
-   28 -2.8257906393443971e-02 -6.6089589395111600e-02  5.7412954785172193e-04
+   28 -5.7927072943128266e-01 -1.3052929090347896e+00  2.8365455885795837e-02
-   29  4.2812328190565768e-02 -4.4471254485152351e-02  3.4893068510611948e-02
+   29  8.4731615481148748e-01 -8.7777222383501852e-01  7.1095244450365747e-01
 ...

unittest/force-styles/tests/angle-zero.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:28 202
+date_generated: Tue Sep 15 09:44:35 202
 epsilon: 1e-14
 prerequisites: ! |
   atom full

unittest/force-styles/tests/atomic-pair-adp.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:20 202
+date_generated: Tue Sep 15 09:44:21 202
 epsilon: 5e-13
 prerequisites: ! |
   pair adp
@@ -49,41 +49,41 @@ init_forces: ! |2
    30 -1.0514674962209756e+00  4.6022227597482734e-01 -1.6698279858900587e+00
    31 -1.4488194920959718e+00 -3.1789190528067137e+00  2.9594105842256515e+00
    32 -2.0773789987296838e+00 -2.1888455436203138e+00 -1.3852152623916831e+00
-run_vdwl: -97.2840335101252
+run_vdwl: -96.3734477054396
 run_coul: 0
 run_stress: ! |2-
-   1.0925403884890126e+02  1.0018439642388212e+02  8.3068253121729811e+01  4.5993272946160433e+00 -1.7799394161194859e+00  2.9390998409508358e+00
+   1.0951004479511994e+02  9.8811690876958494e+01  8.2888847962836564e+01  4.4647274907395618e+00 -1.6370120128669803e+00  3.1799350694512256e+00
 run_forces: ! |2
-    1  2.4064978281383116e+00  2.8310326936438877e+00 -3.5810016705697367e-01
+    1  2.6335998588684562e+00  3.0718713056748426e+00 -4.3533883052139938e-01
-    2 -1.1261310132338069e+00 -1.5312320923043055e+00  9.6952704543098811e-01
+    2 -1.2130965248435011e+00 -1.6332850675279018e+00  9.8731476914861804e-01
-    3 -2.4650555117225181e-01  1.8315233906328920e+00 -5.7634113367450002e-01
+    3 -2.5840774553985979e-01  1.8994020639949443e+00 -5.7661952344793110e-01
-    4  1.2242282478350608e-01 -4.3211338579366498e-01 -1.8416879128899488e+00
+    4  1.2528355266020463e-01 -4.8243055870799778e-01 -1.9255512172616964e+00
-    5 -7.0953596594993995e-01  4.3872501528819772e+00  1.2198764107921147e+00
+    5 -8.1576844641669455e-01  4.5793888293654188e+00  1.2610014118343751e+00
-    6  1.4355778194846196e+00  3.1230427942640886e+00  1.0460063095047266e-01
+    6  1.4628471254610576e+00  3.3500676329737855e+00  1.2375854450218134e-01
-    7 -1.3416390203108872e+00  2.8948917966566108e+00  5.2646849990322797e-01
+    7 -1.4486431442568142e+00  2.9655818125329838e+00  6.4300795550990542e-01
-    8 -1.4007930720394097e+00 -1.5230294132832771e+00  3.4579502678166296e-01
+    8 -1.3787022640845215e+00 -1.5717466998275595e+00  3.3106855030667537e-01
-    9 -1.2622837538049017e+00 -2.2231298677487961e+00 -2.0045399334221412e+00
+    9 -1.3669610559153875e+00 -2.2775005623760229e+00 -2.0338631409771621e+00
-   10 -4.3913922697311669e-01 -9.0840973588166463e-01 -2.8218327626483251e+00
+   10 -4.9548531986472533e-01 -7.7008996071212898e-01 -2.9350474821717696e+00
-   11 -1.3147642860228517e+00 -4.8236401147771337e+00  2.6871309117513680e+00
+   11 -1.4224562527345270e+00 -5.0338094687683173e+00  2.8593904715509284e+00
-   12 -1.0957379311264326e+00 -2.9278906379066498e+00  4.6929334188560934e-01
+   12 -1.2087011193233312e+00 -3.0829096279281289e+00  5.1182767728505318e-01
-   13  6.7249226506672344e-01  1.1483409210433106e-01 -9.6784482414126272e-01
+   13  7.8471366815190979e-01  1.0282659894606264e-01 -1.0352582452260137e+00
-   14  1.4106438235859298e+00  3.6819359106125810e-01  1.1836433781724227e+00
+   14  1.4064366196299338e+00  2.4429883832495394e-01  1.2101230450834048e+00
-   15 -1.0871174078364445e+00  8.4370127310773335e-01 -1.4801691474240857e+00
+   15 -1.1668201827660081e+00  9.4018440130184955e-01 -1.5622141068461959e+00
-   16  3.8907862703737037e+00 -3.3139955888245916e+00  1.5672229237406345e+00
+   16  4.2171613644943520e+00 -3.4643382186863851e+00  1.6317861784965257e+00
-   17  2.1444955824270222e+00  4.8533155990282646e+00  1.0545502443590111e+00
+   17  2.1376838918048078e+00  4.9432137466293753e+00  1.1907219416870334e+00
-   18 -4.0554294388745866e+00 -1.3079577852355624e+00 -1.5174362521234366e+00
+   18 -4.2326444593771129e+00 -1.3509032521738131e+00 -1.5594273015627202e+00
-   19 -3.0072194753444514e+00 -2.4667032104263260e+00  3.5614927986445716e-01
+   19 -3.1524589317374754e+00 -2.5623951878717328e+00  3.6277951534825598e-01
-   20  3.5586969111907174e-01  1.4473797586761281e-01 -8.3789376744459909e-01
+   20  3.8434418251627672e-01  1.0697323687332358e-01 -8.0614086504594651e-01
-   21  2.6413106532436315e+00  2.9469445429824588e+00  8.5617991697448781e-01
+   21  2.7349309312679035e+00  3.0875426783244739e+00  9.1007767941983708e-01
-   22  2.2100391009224801e-01 -2.6566634187479758e+00 -8.0101369565518421e-01
+   22  1.7287287960198522e-01 -2.8047726299186184e+00 -8.2832831335879464e-01
-   23  1.1776903128486964e+00  1.3203050720866989e+00 -2.6493524059502667e+00
+   23  1.2363533716088724e+00  1.2872828596445158e+00 -2.8090656111273011e+00
-   24  3.1945792941270805e+00  2.0791083868152311e+00  2.4754363069038008e+00
+   24  3.3561480309646243e+00  2.1114384815764389e+00  2.5304710382098818e+00
-   25  2.4537864834143148e+00  5.5354561408985292e-01 -1.4374704915688303e+00
+   25  2.6074280504378859e+00  5.4071369711839212e-01 -1.5075274158460379e+00
-   26 -1.2204586684158216e+00 -2.3600757011587330e+00  3.1427413394695853e+00
+   26 -1.2861527438203963e+00 -2.4549198518427682e+00  3.2518821797827000e+00
-   27 -5.5338014379062539e-01 -1.9087190309620143e+00 -1.5736095755530599e+00
+   27 -5.9662657311150602e-01 -1.9114718761912197e+00 -1.6095442760753069e+00
-   28  7.8017213821606735e-01  1.4703377685237793e+00  1.9909979967943472e+00
+   28  8.5847169431506698e-01  1.5141674913883303e+00  1.9840696080927263e+00
-   29  4.4948816191724444e-01  3.3942012039423943e+00  3.4685365598763132e-03
+   29  5.0666993590991882e-01  3.5646528382237204e+00 -6.9720557975667230e-02
-   30 -1.0472698350323018e+00  4.0806056721724765e-01 -1.6032550490562876e+00
+   30 -1.0517587489230662e+00  4.5990454362168903e-01 -1.6684632913670490e+00
-   31 -1.4002064035600614e+00 -3.0959067091238390e+00  2.8187227270565738e+00
+   31 -1.4508696109956738e+00 -3.1803634351741605e+00  2.9585845883357167e+00
-   32 -2.0492058653502760e+00 -2.0855598227317866e+00 -1.3012573987817382e+00
+   32 -2.0793920339826530e+00 -2.1885746588083443e+00 -1.3857549757828296e+00
 ...

unittest/force-styles/tests/atomic-pair-atm.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:20 202
+date_generated: Tue Sep 15 09:44:21 202
 epsilon: 5e-12
 prerequisites: ! |
   pair atm
@@ -51,41 +51,41 @@ init_forces: ! |2
    30 -5.4737231063771909e-02 -7.4768574267284921e-04 -7.9319198647640782e-02
    31 -1.6935816002065361e-02 -1.0547543496314456e-01  5.0982604012348082e-02
    32 -1.2390716429105794e-01 -7.2578142947119742e-02 -4.1957221348949782e-02
-run_vdwl: 4.29678520905175
+run_vdwl: 4.2978376627225
 run_coul: 0
 run_stress: ! |2-
-   1.2902501676629520e+01  1.2783007042632454e+01  1.2985558162203775e+01  3.1902451318206584e-02  4.9692682027741341e-03 -4.5841675964141118e-03
+   1.2906967061285989e+01  1.2784294465524448e+01  1.2989277437691916e+01  3.2259383532254583e-02  4.8758996531777293e-03 -4.1128361419111841e-03
 run_forces: ! |2
-    1  3.3734691997181203e-02  6.5926666157357816e-02 -2.0212661794738487e-02
+    1  3.5401721309115237e-02  6.6151336873749966e-02 -1.9719724377827347e-02
-    2 -4.0243038944484999e-02 -2.0489733787140557e-02  4.3944476008022572e-02
+    2 -4.0186763809660464e-02 -2.0854993702571011e-02  4.3564156334967394e-02
-    3 -5.2124466923619217e-02  1.9244290660437285e-01 -4.0102595899321400e-02
+    3 -5.2820010582647819e-02  1.9402027303196295e-01 -3.9782002457720449e-02
-    4  4.3912830867371563e-02 -5.0564625615345709e-03 -3.2091995790436166e-02
+    4  4.3294629615879932e-02 -5.3566645090954174e-03 -3.2263283314663521e-02
-    5 -1.8276949365810320e-02  8.6512717045277576e-02  2.8791766737910139e-02
+    5 -1.8378897090245969e-02  8.7246556653410343e-02  2.8053245131795038e-02
-    6  2.6660132934969657e-02  3.4027933791671121e-02 -6.0675731973441971e-03
+    6  2.6232367484997965e-02  3.5060350748682835e-02 -5.2206558017400973e-03
-    7 -3.1808400382727343e-02  6.6249693662560338e-02  5.5345909483010495e-03
+    7 -3.1527323048459593e-02  6.5984312542039444e-02  6.7389658719831658e-03
-    8 -2.0612413489651919e-02 -3.7877790722024657e-02 -8.5691734712158591e-03
+    8 -1.9855910842240573e-02 -3.7622802584800094e-02 -8.4482312154984043e-03
-    9  1.2263382774671270e-03 -5.9895799055484623e-02  4.0588659240649401e-03
+    9  5.4856672365414410e-04 -5.9571065857357122e-02  4.4768992945615847e-03
-   10 -3.7440753216426176e-02 -4.6456691559416383e-02 -1.0636399332268090e-01
+   10 -3.8675871678911206e-02 -4.6879733954323363e-02 -1.0782500098987788e-01
-   11 -3.2661856092849051e-02 -7.5500387920977463e-02  1.1885632033435473e-02
+   11 -3.2817216375070735e-02 -7.5514260839380135e-02  1.1968644424281518e-02
-   12 -2.3166162640220526e-02 -6.6740696046220585e-02 -9.2808128163209339e-03
+   12 -2.4475979845238492e-02 -6.7196817501989303e-02 -9.0388543456681111e-03
-   13  1.7535325333773860e-03 -1.4604621599631754e-02 -2.7610891988407594e-02
+   13  2.6155879085454393e-03 -1.4537088966496406e-02 -2.7380086488130857e-02
-   14  2.8149735580433134e-02 -6.3563214206855748e-02  7.4492378499084966e-02
+   14  2.8022126159726869e-02 -6.5267741664761889e-02  7.5447861721112994e-02
-   15  2.4305838534998442e-03  7.1135700954773600e-03 -3.0207324091680986e-02
+   15  1.9864184880557258e-03  7.2165814788740035e-03 -3.0735996532295987e-02
-   16  1.1449426216077799e-01 -6.3461697505436884e-02  2.0756074304336219e-02
+   16  1.1665348252753197e-01 -6.4232317162071603e-02  2.1257641389521350e-02
-   17  1.1714556130218040e-02  1.0446430266193403e-01  3.6365861543390894e-02
+   17  1.0970114277397797e-02  1.0455135710732520e-01  3.5692908103572597e-02
-   18 -9.2367659037495664e-02  3.6774544203677408e-02 -6.6049192627083544e-02
+   18 -9.2033642815095240e-02  3.6070951951039168e-02 -6.5805442692928498e-02
-   19 -9.7706710589851697e-02 -2.9443191787610248e-02  4.2123682373641815e-02
+   19 -9.7758656960776430e-02 -2.8758989687168304e-02  4.2814225276081364e-02
-   20  5.8042341223428712e-03 -1.2104389541143005e-03  1.4565283993158821e-02
+   20  6.6052526704885707e-03 -1.1412669164007950e-03  1.4620703883852976e-02
-   21  9.7577971934171351e-02  3.6678603760412057e-02 -2.4126944368435588e-02
+   21  9.8556356324640437e-02  3.7647350349833450e-02 -2.4134796120472056e-02
-   22  8.4457546203480730e-03 -5.9921078808321059e-02  2.0335050625926256e-02
+   22  7.9143649713514612e-03 -6.0296720982841029e-02  1.9530903648322953e-02
-   23  4.7688299465539027e-02  1.1877198168582574e-01 -3.2379193036300082e-02
+   23  4.6716657905498074e-02  1.1858326999885892e-01 -3.3798456551843312e-02
-   24  7.7970150423267132e-02  5.7667199610007810e-02  5.7146883072702444e-02
+   24  7.7516105367544330e-02  5.7413902243213376e-02  5.6960262870515956e-02
-   25  7.0271860854181273e-02 -4.2706597092193072e-02 -3.4975460737548668e-02
+   25  6.9931796492555598e-02 -4.2434731189407528e-02 -3.5026903538419231e-02
-   26 -1.5841314381102450e-02 -1.1690659586025803e-01  1.0077570722559201e-01
+   26 -1.6191450675578506e-02 -1.1756583460234057e-01  1.0093058326973189e-01
-   27  1.5231359666175337e-02  2.9284322474196281e-02  1.0711563735310445e-02
+   27  1.4993409909210692e-02  2.8999867813830314e-02  1.1307382558895171e-02
-   28  8.8436437677884325e-02  3.5038915629166797e-03  4.1361615934702271e-02
+   28  8.8224082745384930e-02  2.9470751338946514e-03  4.1471260624656496e-02
-   29 -1.6414684901000294e-02  4.4551861225322273e-02 -4.6093104191993100e-03
+   29 -1.5741505346307305e-02  4.4269590456497976e-02 -5.3499638747653271e-03
-   30 -5.5028163808135369e-02 -1.3942838232525647e-03 -7.8635287340677290e-02
+   30 -5.4772143709541747e-02 -8.1097185829389999e-04 -7.9266803882798428e-02
-   31 -1.7126389022898446e-02 -1.0598042766439184e-01  5.0743125098716896e-02
+   31 -1.6955755719736010e-02 -1.0553514857043328e-01  5.0965681063917891e-02
-   32 -1.2468377030293323e-01 -7.2760485586144660e-02 -4.2310147156906106e-02
+   32 -1.2399191238206866e-01 -7.2585625833481202e-02 -4.2005123283120671e-02
 ...

unittest/force-styles/tests/atomic-pair-beck.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:21 202
+date_generated: Tue Sep 15 09:44:21 202
 epsilon: 5e-13
 prerequisites: ! |
   pair beck
@@ -49,41 +49,41 @@ init_forces: ! |2
    30 -4.2587399053040723e-02 -3.0047441564997463e-02 -8.4420708024142574e-02
    31 -2.0646215864156710e-02 -1.1590109109011101e-01  7.4785523155347783e-02
    32 -1.9351936790460383e-01 -6.3281924064284692e-02 -2.2278650486481616e-02
-run_vdwl: 1.66727313959022
+run_vdwl: 1.66842323237505
 run_coul: 0
 run_stress: ! |2-
-   6.1925536052639654e+00  6.0572952427592908e+00  5.8826299176822126e+00  2.0544339243117685e-01 -2.2313076013814197e-02 -9.0766973890911720e-02
+   6.1945945010955059e+00  6.0608213175977346e+00  5.8870610876826692e+00  2.0713170028170666e-01 -2.1315978613950362e-02 -8.9579347008543392e-02
 run_forces: ! |2
-    1  1.0239633039926725e-02  6.5143827450340364e-02  1.3356826483242093e-02
+    1  1.3136442819446297e-02  6.5498227396166772e-02  1.4145079083803582e-02
-    2 -2.2314719471620656e-02 -7.7524048072324103e-02  4.8999120956964244e-02
+    2 -2.2034256341501031e-02 -7.7576337504999759e-02  4.8909120526581029e-02
-    3 -3.9043356167461310e-02  1.8727112838178461e-01 -5.0358319798713573e-02
+    3 -3.8436899824314447e-02  1.8975362753060651e-01 -4.8726243312969583e-02
-    4  2.1555032357536419e-02 -9.6560594717705842e-03 -5.2219716189557459e-02
+    4  2.0978949923146778e-02 -9.8857596948180391e-03 -5.2578611127355887e-02
-    5  5.5684800051774425e-02  1.4098076904655099e-01  3.6430385066003400e-02
+    5  5.5986284762286023e-02  1.4251627170733119e-01  3.5581774735974521e-02
-    6  4.2103920880822591e-02  2.9054969006626474e-02 -8.0777612688504273e-03
+    6  4.1609279496864444e-02  2.9580611045096697e-02 -7.0798904205760750e-03
-    7 -6.4964007845713198e-02  9.0824767968312611e-02 -1.1492723622049571e-02
+    7 -6.4247787133974374e-02  8.9462542313753363e-02 -1.0352978485464128e-02
-    8 -6.9887913442026883e-02 -6.1361833172215080e-02  4.5061146458178193e-02
+    8 -6.8720764193947903e-02 -6.0890053624964295e-02  4.4724105740396945e-02
-    9  1.5493100590754061e-02 -5.6306897489850329e-02 -2.9234346430697500e-02
+    9  1.4478842067913332e-02 -5.5303569204355849e-02 -2.8303411291253081e-02
-   10 -3.0007119247408176e-02 -1.4355108862388466e-01 -1.1246502108073943e-01
+   10 -3.2442332658613321e-02 -1.4462919699482241e-01 -1.1490578105368766e-01
-   11 -4.0156583919137311e-02 -5.1238608597329385e-02  4.2111943233834694e-02
+   11 -4.0380055369720995e-02 -5.0488836940910345e-02  4.2886305247645820e-02
-   12  3.2215137822304681e-02 -8.8013573252647803e-02 -4.0049313931954829e-03
+   12  3.1042227864624215e-02 -8.8123764507346422e-02 -3.9836068884396428e-03
-   13 -1.9322692597672969e-02  2.3710729929784284e-02 -4.6453771737164938e-02
+   13 -1.8662269139604476e-02  2.4488419239999688e-02 -4.7017343437126720e-02
-   14  5.7508119494667061e-02 -1.5717550633209541e-02  6.8891636737719267e-02
+   14  5.6758199931667197e-02 -1.8416861914698303e-02  7.0021194400955999e-02
-   15 -3.1551853669997326e-02  3.2002272431756511e-02 -2.7508264035627245e-02
+   15 -3.1890572551505292e-02  3.1680930947275934e-02 -2.8098680581825183e-02
-   16  1.0688913507194681e-01 -9.0842064004416773e-02  3.6419114836833077e-02
+   16  1.0974868678912759e-01 -9.1700220406539495e-02  3.7353142364615385e-02
-   17  4.4576981542844771e-02  1.3022472735575572e-01 -7.5802578101500360e-04
+   17  4.3949528608521672e-02  1.3055969016019356e-01 -1.5187494682300476e-03
-   18 -1.4789240022198286e-01 -3.4554799550127843e-02 -7.1472575936121843e-02
+   18 -1.4779001114950291e-01 -3.5544673929873906e-02 -7.0803580120720383e-02
-   19 -1.5516657001979403e-01 -8.1733453439229858e-02  3.6527707276003518e-02
+   19 -1.5575778115409988e-01 -8.1593082966047878e-02  3.7401415485950447e-02
-   20  2.3565107656625076e-02  2.0131835166166397e-02 -3.4090223526710393e-02
+   20  2.4191778828097237e-02  1.9797464419968807e-02 -3.4094272334447562e-02
-   21  1.6266310464239428e-01  4.8905845528845679e-02  4.9357147579654733e-03
+   21  1.6277653141489679e-01  5.0613511902067546e-02  4.3814155017482693e-03
-   22  3.9108118507976131e-03 -8.1159765340878515e-02 -1.0833146931204877e-02
+   22  3.0806866323392548e-03 -8.1893077433857112e-02 -1.1674668194295391e-02
-   23  4.9862133468538940e-02  1.2418637390189499e-01 -7.7818397268800285e-02
+   23  4.7291190912019797e-02  1.2321965162274764e-01 -8.0293981714821758e-02
-   24  1.2773306915414476e-01  9.4426377034667608e-02  8.4499929493330947e-02
+   24  1.2796380708349342e-01  9.4709252988459863e-02  8.3837086418314360e-02
-   25  7.0365782722834294e-02  4.4772437383421562e-03 -4.6793954837637514e-02
+   25  6.9978376175952553e-02  4.2426017561827088e-03 -4.6754324535236834e-02
-   26 -5.0367468327228382e-02 -1.4927976328251297e-01  1.2849283650241430e-01
+   26 -5.1719666902434014e-02 -1.5090737132817128e-01  1.2863915933326120e-01
-   27  4.6468158313960936e-02 -4.1893768988097574e-03 -1.3381219210924535e-03
+   27  4.6200161027657921e-02 -4.6572247814397581e-03 -3.2134778218044849e-04
-   28  1.1447648870047913e-02  5.8175458417239131e-02  7.3359281810092353e-02
+   28  1.1176499425351219e-02  5.7636543505236171e-02  7.3674923849034277e-02
-   29  4.7807507958107280e-02  1.0732101464030744e-01 -1.9887006822288077e-03
+   29  4.8792715040429396e-02  1.0735909128078319e-01 -3.0905737063130702e-03
-   30 -4.2515399306546596e-02 -2.9914522212438972e-02 -8.4055981768013960e-02
+   30 -4.2586902664599219e-02 -3.0035740191794790e-02 -8.4399528449889391e-02
-   31 -2.1955842603439347e-02 -1.1661294560481096e-01  7.4709136906302168e-02
+   31 -2.0779726081630163e-02 -1.1598584252757124e-01  7.4785159127376918e-02
-   32 -1.9494325864999937e-01 -6.5180990351917406e-02 -2.2830796309462689e-02
+   32 -1.9369116363838693e-01 -6.3486823863658212e-02 -2.2342308910825545e-02
 ...

unittest/force-styles/tests/atomic-pair-born.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Thu Jul 30 03:30:06 202
+date_generated: Tue Sep 15 09:44:21 202
 epsilon: 5e-13
 prerequisites: ! |
   pair born
@@ -49,41 +49,41 @@ init_forces: ! |2
    30 -1.2005631838887281e+01 -6.4092999695138637e+00 -1.9850411539058847e+01
    31 -5.5566952298732328e+00 -2.8420402803389738e+01  1.7818115115845121e+01
    32 -4.3603353069761802e+01 -1.4618745302080386e+01 -5.8614805227083417e+00
-run_vdwl: 808.581991307929
+run_vdwl: 836.525645079158
 run_coul: 0
 run_stress: ! |2-
-   2.1352577876164714e+03  2.1048336346087822e+03  2.0866093207888316e+03  1.6710708502154183e+01 -7.2805172515122214e+00 -5.1007546794256298e+00
+   2.1900813819406562e+03  2.1526856543612221e+03  2.1377858496227304e+03  3.1265932019331444e+01 -5.2753088928534844e+00 -1.2351730282986319e+01
 run_forces: ! |2
-    1  4.3996728759831116e+00  1.3617808952853350e+01  3.9365269387608910e+00
+    1  6.1120175911319183e+00  1.6586713534991279e+01  2.3427471869018115e+00
-    2 -5.8870109187129227e+00 -1.6653786974892565e+01  1.0458442718468866e+01
+    2 -7.1439990034527057e+00 -1.9616138162527818e+01  1.3366345408780326e+01
-    3 -2.5384607642764081e+00  2.7976453386304165e+01 -7.9538384346985778e+00
+    3 -8.3740792864283371e+00  4.5687695450585252e+01 -1.1329024829724993e+01
-    4  2.6011652570379979e+00  3.4444982822291809e-01 -1.4078044299688214e+01
+    4  6.5789906764567414e+00 -2.2428556454683433e+00 -1.4776284669722061e+01
-    5  6.2739400167978490e+00  2.3321353952206238e+01  9.8524679762955127e+00
+    5  8.7839850608305117e+00  3.1971267353669749e+01  1.0524231849791974e+01
-    6  9.7615972917437634e+00  9.8314066166309821e+00  9.1579317972042351e-01
+    6  1.0486825989898263e+01  9.4001289475307974e+00 -1.1575535043424319e+00
-    7 -8.4994423410616129e+00  1.7133945132359301e+01 -2.1335415687539081e+00
+    7 -1.4096800953831305e+01  2.1164975129644958e+01 -1.6614770040535538e+00
-    8 -1.4401879593786829e+01 -1.0717410919398073e+01  6.2772265942246497e+00
+    8 -1.6220633774875726e+01 -1.5735949365233726e+01  8.2398223640180497e+00
-    9  2.4581092844990748e+00 -1.5139809581001368e+01 -6.0486224458444502e+00
+    9  2.3098923219830225e+00 -1.5428849927742394e+01 -6.1389346271232608e+00
-   10  5.7295535185278368e-01 -2.2473696014663325e+01 -1.8469640259236243e+01
+   10 -5.4906970063424865e+00 -2.9882733840828749e+01 -2.8204614010656918e+01
-   11 -8.3438231201666824e+00 -1.1773385047512056e+01  8.0911869578298905e+00
+   11 -1.0767305870663957e+01 -1.4080960909838801e+01  1.0284449631079900e+01
-   12  5.6018202198927955e+00 -1.3190833667603776e+01  3.2425752936252150e-01
+   12  5.0243479900549461e+00 -2.0425009875474444e+01 -3.8396559672122210e-01
-   13 -5.1665403937031575e+00  3.8641569820964516e+00 -8.0278457568777704e+00
+   13 -3.8645991200819987e+00  5.8084482454221043e+00 -1.1731205472792510e+01
-   14  1.1059028830337486e+01 -3.5867141219142817e-01  8.3359673389637585e+00
+   14  1.2955990333388423e+01 -5.6679952716384214e+00  1.6211273423578991e+01
-   15 -7.0225257033738311e+00  3.4315031664638429e+00 -5.9505539807290697e+00
+   15 -7.5489305769447794e+00  7.5587533366304553e+00 -7.4693700053380105e+00
-   16  1.5086691796848593e+01 -1.7105542466895855e+01  6.8923022058483863e+00
+   16  2.7030144402533857e+01 -2.2088082849829568e+01  8.9608911928336603e+00
-   17  7.7552246185118392e+00  2.3712928096926632e+01 -1.1565629751691666e+00
+   17  9.6709219095905983e+00  3.1674400710139903e+01  1.7317262301062790e+00
-   18 -2.2415417000611026e+01 -5.6849910964810348e+00 -1.0167777125296530e+01
+   18 -3.3064330598597465e+01 -5.7398087567170855e+00 -1.6704698294614381e+01
-   19 -2.2914820778853272e+01 -9.2271207471412673e+00  6.1677237945523231e+00
+   19 -3.4229151436449555e+01 -1.6290459456739452e+01  9.4640103300869338e+00
-   20  6.5866441066676380e+00  6.2266458578595580e+00 -6.7918108679194686e+00
+   20  6.3444009547043976e+00  4.8548452372467823e+00 -7.0967526548233550e+00
-   21  2.5378769975471076e+01  6.5502175694342872e+00  2.7113928300966954e+00
+   21  3.7064108669504463e+01  1.0758788027720094e+01  4.2755449594794126e-01
-   22  1.4722121850540351e+00 -1.6174770388907241e+01 -3.6146790093186110e+00
+   22  4.3976646647373352e-01 -2.1774689122251147e+01 -1.5388504905174949e+00
-   23  3.9177677709068743e+00  1.6640247776368867e+01 -1.5217886244976798e+01
+   23  9.0095255114761343e+00  2.7540303709309974e+01 -1.8805498015616191e+01
-   24  1.6292888686152281e+01  1.6539457853286358e+01  1.3246494291709737e+01
+   24  2.7505559672112742e+01  2.1121378340214431e+01  1.9000798880974383e+01
-   25  1.2399183978889422e+01  2.2450939828300065e+00 -8.4542270100046313e+00
+   25  1.8164869529852325e+01  8.0286303069777165e-01 -1.1486181103319115e+01
-   26 -5.5487323330521612e+00 -2.0228255850187249e+01  1.8528693239502584e+01
+   26 -9.5982329526180870e+00 -3.3736457370921237e+01  2.9057109434205746e+01
-   27  7.5279483917695700e+00 -3.0072122179470506e+00  6.9304022265424459e-01
+   27  1.0219681844559718e+01  1.1476386614683189e+00  8.7304533304023835e-01
-   28 -3.8508457491974468e-01  9.5889969664907753e+00  1.3098728886480401e+01
+   28  5.6616279971128094e+00  1.2080546451715168e+01  1.6841588048699421e+01
-   29  5.7371217847825058e+00  1.5830079463104170e+01 -9.7700534543667272e-01
+   29  8.0427689832695837e+00  2.3893230899614760e+01 -1.0232661755760464e+00
-   30 -7.4069396659644475e+00 -5.7323481111133043e+00 -1.2021778057070120e+01
+   30 -1.1957061813322168e+01 -6.4025628148862097e+00 -1.9756908805016277e+01
-   31 -3.9192345419264893e+00 -2.1509286285601934e+01  1.3203747851309895e+01
+   31 -5.5613030897974003e+00 -2.8362852520634963e+01  1.7766507154200429e+01
-   32 -3.0432830692790130e+01 -7.8776248019003354e+00 -1.6701791747605144e+00
+   32 -4.3488300421528173e+01 -1.4576571175869466e+01 -5.8275157042882082e+00
 ...

unittest/force-styles/tests/atomic-pair-colloid.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Fri Aug  7 11:57:40 202
+date_generated: Tue Sep 15 09:44:21 202
 epsilon: 5e-14
 prerequisites: ! |
   pair colloid
@@ -53,36 +53,36 @@ init_forces: ! |2
    25 -1.1259499193288544e-01  1.6395143300644177e-02 -9.0439962448757879e-04
    26  1.0304882476745540e-01  7.8050496446500431e-03  1.9255643852370385e-02
    27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
-run_vdwl: 0.0367182211916192
+run_vdwl: 0.546631276624111
 run_coul: 0
 run_stress: ! |2-
-   3.2545234036053254e+00  1.2817594721674045e+01  2.9383804763809485e+00 -6.5738604535059864e+00  2.3065705273606478e+00  1.5121755374667603e+00
+   5.6665057159424279e+00  1.4285058934754080e+01  5.9048859060593220e+00 -8.4818814420023418e+00  5.2881315002023017e+00 -1.1970976964673827e+00
 run_forces: ! |2
-    1  4.1447236896055568e-02  8.4984633363665834e-03 -7.1565468520811443e-02
+    1  4.0537507872915053e-02  1.0013640201526583e-02 -7.4355259432510867e-02
-    2 -2.4451051586476304e-04 -5.7391827303752204e-05  1.6907428582411947e-05
+    2 -2.4485071669905174e-04 -5.6491959787860711e-05  1.5762341909211182e-05
-    3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02
+    3 -1.6525210356374609e-02 -1.0700896145717292e-02 -1.2466738605043475e-02
-    4  4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02
+    4  5.0895222294109008e-04 -3.7419904027191128e-02 -5.2521332284172585e-02
-    5  7.9841068285770012e-04  6.5880880038333371e-05  1.3840659114887740e-04
+    5  8.5578946640614008e-04  8.0514060368271155e-05  1.6089100898761868e-04
-    6  5.4775302106929926e+00 -3.3435741912382899e+00  5.8021270645808745e+00
+    6  1.0911859985057569e+01 -7.9829483219779931e+00  1.1645117315742233e+01
-    7 -3.4577504657755014e-03 -9.3349532033408413e-04 -1.5696706937008277e-03
+    7 -4.1062783933935344e-03 -1.1807936887044740e-03 -1.9906886909716232e-03
-    8  1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03
+    8  1.5636388167915602e-01 -2.6781130173509270e-02 -6.1357481353796735e-03
-    9 -1.7123469245219562e-02  1.5862013571050645e-02 -1.3049795876411903e-02
+    9 -1.5567285888326367e-02  1.4722366247268760e-02 -1.1953767152526074e-02
-   10  1.8544095678649998e-04  3.9928059116526140e-04  1.2197284521083842e-04
+   10  1.8805531793129058e-04  3.7820400166769451e-04  1.4614304834967826e-04
-   11  1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01
+   11 -1.4864493912733895e-03 -1.0424975640019393e-01 -1.0816074777358398e-01
-   12 -1.6489596487183065e+00  4.4215309402003911e+00  1.2758457405639687e+00
+   12 -1.4904584977612405e+00  4.2295428937341466e+00  1.1884379359045367e+00
-   13 -1.3347630087741680e-01  3.6628535027741112e-02 -5.6719354360201757e-02
+   13 -1.1886876552110640e-01  2.9541662205201557e-02 -4.8308607756837901e-02
-   14 -4.1553429683017021e-02 -1.1540368471833904e-02  1.5467778628554116e-01
+   14 -4.1308859452544304e-02 -1.3119548152383659e-02  1.5120405320455541e-01
-   15  1.7577484997124488e+00 -4.3805631271698307e+00 -1.2463135748050815e+00
+   15  1.5979084315924961e+00 -4.1789376696435214e+00 -1.1491971372792293e+00
-   16  1.0396685127639720e-03  7.5317296594891241e-04  4.1929174719427522e-05
+   16  9.0310163053403483e-04  6.6079222833706974e-04  3.6708366832548456e-05
-   17  1.1778403499163440e-03 -7.1238534940179336e-05  3.8035065505820104e-03
+   17  1.8715075729367309e-03  2.1147818438203045e-04  4.1547470949003821e-03
-   18 -3.3315903593767987e-02 -2.1130575404712599e-02  1.4962162894607431e-02
+   18 -3.0456290625962976e-02 -1.9427008524387373e-02  1.3856334852879893e-02
    19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04
+   20 -6.8134551323710407e-03 -9.2563232531751437e-04 -2.5011200860506922e-04
-   21  6.4422979624128504e-03  1.1468754348007283e-03  6.8525347184504311e-04
+   21  6.5798593112743053e-03  1.0885497409975236e-03  5.0300594748037915e-04
-   22 -7.5216145678175033e-04  1.1318396788931372e-04 -9.2834078115899713e-04
+   22 -7.0187004021510127e-04  1.0724877221923711e-04 -8.7584649012749057e-04
-   23 -5.5282158633416767e+00  3.3673691649465551e+00 -5.7944723588252627e+00
+   23 -1.0963098689741106e+01  8.0069723546503830e+00 -1.1637002224325435e+01
-   24  5.8210356160171874e-02  7.7028326238927733e-02  1.0457588922155152e-01
+   24  4.2791276882802251e-02  7.5413656281613797e-02  9.2510054641217462e-02
-   25 -1.4075156519665147e-01  1.8202248246942915e-02 -2.0674716237672891e-03
+   25 -1.6396876440827662e-01  1.5180752630598059e-02 -5.8364823335845528e-03
-   26  1.1435050190904306e-01  8.6100147519947955e-03  2.0290916519561587e-02
+   26  1.2677571346204658e-01  9.1980780160170368e-03  2.1458873742780715e-02
-   27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03
+   27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03
 ...

unittest/force-styles/tests/atomic-pair-colloid_multi.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Fri Aug  7 11:57:40 202
+date_generated: Tue Sep 15 09:44:21 202
 epsilon: 5e-14
 prerequisites: ! |
   pair colloid
@@ -53,36 +53,36 @@ init_forces: ! |2
    25 -1.1259499193288544e-01  1.6395143300644177e-02 -9.0439962448757879e-04
    26  1.0304882476745540e-01  7.8050496446500431e-03  1.9255643852370385e-02
    27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
-run_vdwl: 0.0367182211916192
+run_vdwl: 0.546631276624111
 run_coul: 0
 run_stress: ! |2-
-   3.2545234036053201e+00  1.2817594721674030e+01  2.9383804763809369e+00 -6.5738604535059864e+00  2.3065705273606469e+00  1.5121755374667567e+00
+   5.6665057159424261e+00  1.4285058934754046e+01  5.9048859060592864e+00 -8.4818814420023330e+00  5.2881315002022999e+00 -1.1970976964673721e+00
 run_forces: ! |2
-    1  4.1447236896055561e-02  8.4984633363665869e-03 -7.1565468520811457e-02
+    1  4.0537507872915053e-02  1.0013640201526581e-02 -7.4355259432510867e-02
-    2 -2.4451051586476304e-04 -5.7391827303752204e-05  1.6907428582411947e-05
+    2 -2.4485071669905174e-04 -5.6491959787860711e-05  1.5762341909211182e-05
-    3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02
+    3 -1.6525210356374609e-02 -1.0700896145717292e-02 -1.2466738605043475e-02
-    4  4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02
+    4  5.0895222294109008e-04 -3.7419904027191128e-02 -5.2521332284172585e-02
-    5  7.9841068285770055e-04  6.5880880038332991e-05  1.3840659114887751e-04
+    5  8.5578946640613943e-04  8.0514060368271588e-05  1.6089100898761854e-04
-    6  5.4775302106929935e+00 -3.3435741912382895e+00  5.8021270645808736e+00
+    6  1.0911859985057569e+01 -7.9829483219779931e+00  1.1645117315742235e+01
-    7 -3.4577504657755018e-03 -9.3349532033408424e-04 -1.5696706937008275e-03
+    7 -4.1062783933935344e-03 -1.1807936887044740e-03 -1.9906886909716228e-03
-    8  1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03
+    8  1.5636388167915602e-01 -2.6781130173509270e-02 -6.1357481353796735e-03
-    9 -1.7123469245219562e-02  1.5862013571050645e-02 -1.3049795876411903e-02
+    9 -1.5567285888326367e-02  1.4722366247268760e-02 -1.1953767152526074e-02
-   10  1.8544095678649998e-04  3.9928059116526140e-04  1.2197284521083842e-04
+   10  1.8805531793129058e-04  3.7820400166769451e-04  1.4614304834967826e-04
-   11  1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01
+   11 -1.4864493912733895e-03 -1.0424975640019393e-01 -1.0816074777358398e-01
-   12 -1.6489596487183067e+00  4.4215309402003902e+00  1.2758457405639687e+00
+   12 -1.4904584977612405e+00  4.2295428937341466e+00  1.1884379359045367e+00
-   13 -1.3347630087741644e-01  3.6628535027741022e-02 -5.6719354360201611e-02
+   13 -1.1886876552110689e-01  2.9541662205201678e-02 -4.8308607756838103e-02
-   14 -4.1553429683017021e-02 -1.1540368471833904e-02  1.5467778628554116e-01
+   14 -4.1308859452544304e-02 -1.3119548152383659e-02  1.5120405320455541e-01
-   15  1.7577484997124486e+00 -4.3805631271698307e+00 -1.2463135748050815e+00
+   15  1.5979084315924958e+00 -4.1789376696435205e+00 -1.1491971372792293e+00
-   16  1.0396685127639720e-03  7.5317296594891241e-04  4.1929174719427522e-05
+   16  9.0310163053403483e-04  6.6079222833706974e-04  3.6708366832548456e-05
-   17  1.1778403499163440e-03 -7.1238534940179363e-05  3.8035065505820104e-03
+   17  1.8715075729367327e-03  2.1147818438203180e-04  4.1547470949003804e-03
-   18 -3.3315903593767938e-02 -2.1130575404712564e-02  1.4962162894607408e-02
+   18 -3.0456290625962980e-02 -1.9427008524387373e-02  1.3856334852879893e-02
    19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04
+   20 -6.8134551323710407e-03 -9.2563232531751437e-04 -2.5011200860506922e-04
-   21  6.4422979624128504e-03  1.1468754348007283e-03  6.8525347184504311e-04
+   21  6.5798593112743053e-03  1.0885497409975236e-03  5.0300594748037915e-04
-   22 -7.5216145678175033e-04  1.1318396788931372e-04 -9.2834078115899713e-04
+   22 -7.0187004021510127e-04  1.0724877221923711e-04 -8.7584649012749057e-04
-   23 -5.5282158633416767e+00  3.3673691649465547e+00 -5.7944723588252627e+00
+   23 -1.0963098689741106e+01  8.0069723546503813e+00 -1.1637002224325434e+01
-   24  5.8210356160171492e-02  7.7028326238927844e-02  1.0457588922155134e-01
+   24  4.2791276882802765e-02  7.5413656281613686e-02  9.2510054641217671e-02
-   25 -1.4075156519665147e-01  1.8202248246942915e-02 -2.0674716237672891e-03
+   25 -1.6396876440827662e-01  1.5180752630598059e-02 -5.8364823335845528e-03
-   26  1.1435050190904306e-01  8.6100147519947955e-03  2.0290916519561587e-02
+   26  1.2677571346204658e-01  9.1980780160170368e-03  2.1458873742780715e-02
-   27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03
+   27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03
 ...

unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Fri Aug  7 11:57:40 202
+date_generated: Tue Sep 15 09:44:21 202
 epsilon: 5e-13
 prerequisites: ! |
   pair colloid
@@ -54,36 +54,36 @@ init_forces: ! |2
    25 -1.1259499193288525e-01  1.6395143300644142e-02 -9.0439962448757977e-04
    26  1.0304882476745569e-01  7.8050496446502114e-03  1.9255643852370365e-02
    27 -4.3346315050731436e-02 -2.2993111981455479e-02 -1.1392238078737104e-02
-run_vdwl: 0.0367182211916219
+run_vdwl: 0.546631276624125
 run_coul: 0
 run_stress: ! |2-
-   3.2545234036053388e+00  1.2817594721674228e+01  2.9383804763809755e+00 -6.5738604535060468e+00  2.3065705273606301e+00  1.5121755374668360e+00
+   5.6665057159425141e+00  1.4285058934754488e+01  5.9048859060595005e+00 -8.4818814420024662e+00  5.2881315002023204e+00 -1.1970976964672442e+00
 run_forces: ! |2
-    1  4.1447236896055638e-02  8.4984633363665851e-03 -7.1565468520811498e-02
+    1  4.0537507872915039e-02  1.0013640201526628e-02 -7.4355259432510909e-02
-    2 -2.4451051586476380e-04 -5.7391827303752326e-05  1.6907428582411937e-05
+    2 -2.4485071669905233e-04 -5.6491959787860793e-05  1.5762341909211158e-05
-    3 -1.6184661894786685e-02 -1.2047019655368075e-02 -1.2189740041384702e-02
+    3 -1.6525210356374626e-02 -1.0700896145717401e-02 -1.2466738605043531e-02
-    4  4.7049123492350683e-04 -3.0305522972901157e-02 -4.3609470856651830e-02
+    4  5.0895222294107621e-04 -3.7419904027191864e-02 -5.2521332284173328e-02
-    5  7.9841068285770012e-04  6.5880880038332612e-05  1.3840659114887713e-04
+    5  8.5578946640613932e-04  8.0514060368270612e-05  1.6089100898761840e-04
-    6  5.4775302106929926e+00 -3.3435741912382899e+00  5.8021270645808745e+00
+    6  1.0911859985057617e+01 -7.9829483219779238e+00  1.1645117315742368e+01
-    7 -3.4577504657755053e-03 -9.3349532033408424e-04 -1.5696706937008277e-03
+    7 -4.1062783933935310e-03 -1.1807936887044700e-03 -1.9906886909716232e-03
-    8  1.3392885595460410e-01 -2.9467417351771743e-02 -9.0902656642780511e-03
+    8  1.5636388167915585e-01 -2.6781130173509173e-02 -6.1357481353797629e-03
-    9 -1.7123469245219562e-02  1.5862013571050645e-02 -1.3049795876411906e-02
+    9 -1.5567285888326300e-02  1.4722366247268678e-02 -1.1953767152526006e-02
-   10  1.8544095678649792e-04  3.9928059116526535e-04  1.2197284521083560e-04
+   10  1.8805531793129020e-04  3.7820400166769380e-04  1.4614304834967978e-04
-   11  1.5450042897696470e-02 -1.0557539868014387e-01 -1.1539698970598380e-01
+   11 -1.4864493912745413e-03 -1.0424975640019400e-01 -1.0816074777358338e-01
-   12 -1.6489596487183285e+00  4.4215309402004559e+00  1.2758457405639874e+00
+   12 -1.4904584977612991e+00  4.2295428937343154e+00  1.1884379359045845e+00
-   13 -1.3347630087741638e-01  3.6628535027741001e-02 -5.6719354360201764e-02
+   13 -1.1886876552110487e-01  2.9541662205201210e-02 -4.8308607756837312e-02
-   14 -4.1553429683017180e-02 -1.1540368471833928e-02  1.5467778628554141e-01
+   14 -4.1308859452544325e-02 -1.3119548152383642e-02  1.5120405320455521e-01
-   15  1.7577484997124713e+00 -4.3805631271698946e+00 -1.2463135748050993e+00
+   15  1.5979084315925551e+00 -4.1789376696436884e+00 -1.1491971372792762e+00
-   16  1.0396685127639722e-03  7.5317296594891231e-04  4.1929174719427319e-05
+   16  9.0310163053403689e-04  6.6079222833707125e-04  3.6708366832548463e-05
-   17  1.1778403499163354e-03 -7.1238534940187549e-05  3.8035065505820221e-03
+   17  1.8715075729367286e-03  2.1147818438202660e-04  4.1547470949003795e-03
-   18 -3.3315903593768015e-02 -2.1130575404712623e-02  1.4962162894607469e-02
+   18 -3.0456290625963053e-02 -1.9427008524387408e-02  1.3856334852879930e-02
    19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   20 -6.6557683033616182e-03 -9.8089615075005370e-04 -4.5869764220629415e-04
+   20 -6.8134551323710381e-03 -9.2563232531751730e-04 -2.5011200860506922e-04
-   21  6.4422979624128504e-03  1.1468754348007311e-03  6.8525347184504181e-04
+   21  6.5798593112743045e-03  1.0885497409975256e-03  5.0300594748037633e-04
-   22 -7.5216145678175326e-04  1.1318396788931422e-04 -9.2834078115900081e-04
+   22 -7.0187004021510387e-04  1.0724877221923791e-04 -8.7584649012749393e-04
-   23 -5.5282158633416776e+00  3.3673691649465551e+00 -5.7944723588252627e+00
+   23 -1.0963098689741154e+01  8.0069723546503138e+00 -1.1637002224325569e+01
-   24  5.8210356160171721e-02  7.7028326238927830e-02  1.0457588922155144e-01
+   24  4.2791276882800683e-02  7.5413656281613561e-02  9.2510054641216644e-02
-   25 -1.4075156519665108e-01  1.8202248246942852e-02 -2.0674716237672969e-03
+   25 -1.6396876440827649e-01  1.5180752630597804e-02 -5.8364823335845511e-03
-   26  1.1435050190904378e-01  8.6100147519948857e-03  2.0290916519561344e-02
+   26  1.2677571346204791e-01  9.1980780160173560e-03  2.1458873742780590e-02
-   27 -3.8088820630047288e-02 -1.9961457381631711e-02 -9.8563367312924106e-03
+   27 -3.3538794640120474e-02 -1.7365037936021819e-02 -8.5471336286569739e-03
 ...

unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Fri Aug  7 11:57:40 202
+date_generated: Tue Sep 15 09:44:21 202
 epsilon: 5e-14
 prerequisites: ! |
   pair colloid
@@ -53,36 +53,36 @@ init_forces: ! |2
    25 -1.1259499193288544e-01  1.6395143300644177e-02 -9.0439962448757879e-04
    26  1.0304882476745540e-01  7.8050496446500431e-03  1.9255643852370385e-02
    27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
-run_vdwl: 0.0367182211916192
+run_vdwl: 0.546631276624111
 run_coul: 0
 run_stress: ! |2-
-   3.2545234036053201e+00  1.2817594721674030e+01  2.9383804763809369e+00 -6.5738604535059864e+00  2.3065705273606469e+00  1.5121755374667567e+00
+   5.6665057159424261e+00  1.4285058934754046e+01  5.9048859060592864e+00 -8.4818814420023330e+00  5.2881315002022999e+00 -1.1970976964673721e+00
 run_forces: ! |2
-    1  4.1447236896055561e-02  8.4984633363665869e-03 -7.1565468520811457e-02
+    1  4.0537507872915053e-02  1.0013640201526581e-02 -7.4355259432510867e-02
-    2 -2.4451051586476304e-04 -5.7391827303752204e-05  1.6907428582411947e-05
+    2 -2.4485071669905174e-04 -5.6491959787860711e-05  1.5762341909211182e-05
-    3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02
+    3 -1.6525210356374609e-02 -1.0700896145717292e-02 -1.2466738605043475e-02
-    4  4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02
+    4  5.0895222294109008e-04 -3.7419904027191128e-02 -5.2521332284172585e-02
-    5  7.9841068285770055e-04  6.5880880038332991e-05  1.3840659114887751e-04
+    5  8.5578946640613943e-04  8.0514060368271588e-05  1.6089100898761854e-04
-    6  5.4775302106929935e+00 -3.3435741912382895e+00  5.8021270645808736e+00
+    6  1.0911859985057569e+01 -7.9829483219779931e+00  1.1645117315742235e+01
-    7 -3.4577504657755018e-03 -9.3349532033408424e-04 -1.5696706937008275e-03
+    7 -4.1062783933935344e-03 -1.1807936887044740e-03 -1.9906886909716228e-03
-    8  1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03
+    8  1.5636388167915602e-01 -2.6781130173509270e-02 -6.1357481353796735e-03
-    9 -1.7123469245219562e-02  1.5862013571050645e-02 -1.3049795876411903e-02
+    9 -1.5567285888326367e-02  1.4722366247268760e-02 -1.1953767152526074e-02
-   10  1.8544095678649998e-04  3.9928059116526140e-04  1.2197284521083842e-04
+   10  1.8805531793129058e-04  3.7820400166769451e-04  1.4614304834967826e-04
-   11  1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01
+   11 -1.4864493912733895e-03 -1.0424975640019393e-01 -1.0816074777358398e-01
-   12 -1.6489596487183067e+00  4.4215309402003902e+00  1.2758457405639687e+00
+   12 -1.4904584977612405e+00  4.2295428937341466e+00  1.1884379359045367e+00
-   13 -1.3347630087741644e-01  3.6628535027741022e-02 -5.6719354360201611e-02
+   13 -1.1886876552110689e-01  2.9541662205201678e-02 -4.8308607756838103e-02
-   14 -4.1553429683017021e-02 -1.1540368471833904e-02  1.5467778628554116e-01
+   14 -4.1308859452544304e-02 -1.3119548152383659e-02  1.5120405320455541e-01
-   15  1.7577484997124486e+00 -4.3805631271698307e+00 -1.2463135748050815e+00
+   15  1.5979084315924958e+00 -4.1789376696435205e+00 -1.1491971372792293e+00
-   16  1.0396685127639720e-03  7.5317296594891241e-04  4.1929174719427522e-05
+   16  9.0310163053403483e-04  6.6079222833706974e-04  3.6708366832548456e-05
-   17  1.1778403499163440e-03 -7.1238534940179363e-05  3.8035065505820104e-03
+   17  1.8715075729367327e-03  2.1147818438203180e-04  4.1547470949003804e-03
-   18 -3.3315903593767938e-02 -2.1130575404712564e-02  1.4962162894607408e-02
+   18 -3.0456290625962980e-02 -1.9427008524387373e-02  1.3856334852879893e-02
    19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04
+   20 -6.8134551323710407e-03 -9.2563232531751437e-04 -2.5011200860506922e-04
-   21  6.4422979624128504e-03  1.1468754348007283e-03  6.8525347184504311e-04
+   21  6.5798593112743053e-03  1.0885497409975236e-03  5.0300594748037915e-04
-   22 -7.5216145678175033e-04  1.1318396788931372e-04 -9.2834078115899713e-04
+   22 -7.0187004021510127e-04  1.0724877221923711e-04 -8.7584649012749057e-04
-   23 -5.5282158633416767e+00  3.3673691649465547e+00 -5.7944723588252627e+00
+   23 -1.0963098689741106e+01  8.0069723546503813e+00 -1.1637002224325434e+01
-   24  5.8210356160171492e-02  7.7028326238927844e-02  1.0457588922155134e-01
+   24  4.2791276882802765e-02  7.5413656281613686e-02  9.2510054641217671e-02
-   25 -1.4075156519665147e-01  1.8202248246942915e-02 -2.0674716237672891e-03
+   25 -1.6396876440827662e-01  1.5180752630598059e-02 -5.8364823335845528e-03
-   26  1.1435050190904306e-01  8.6100147519947955e-03  2.0290916519561587e-02
+   26  1.2677571346204658e-01  9.1980780160170368e-03  2.1458873742780715e-02
-   27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03
+   27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03
 ...

unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Fri Aug  7 11:57:40 202
+date_generated: Tue Sep 15 09:44:21 202
 epsilon: 5e-13
 prerequisites: ! |
   pair colloid
@@ -54,36 +54,36 @@ init_forces: ! |2
    25 -1.1259499193288525e-01  1.6395143300644142e-02 -9.0439962448757977e-04
    26  1.0304882476745569e-01  7.8050496446502114e-03  1.9255643852370365e-02
    27 -4.3346315050731436e-02 -2.2993111981455479e-02 -1.1392238078737104e-02
-run_vdwl: 0.0367182211916219
+run_vdwl: 0.546631276624125
 run_coul: 0
 run_stress: ! |2-
-   3.2545234036053388e+00  1.2817594721674228e+01  2.9383804763809755e+00 -6.5738604535060468e+00  2.3065705273606301e+00  1.5121755374668360e+00
+   5.6665057159425141e+00  1.4285058934754488e+01  5.9048859060595005e+00 -8.4818814420024662e+00  5.2881315002023204e+00 -1.1970976964672442e+00
 run_forces: ! |2
-    1  4.1447236896055638e-02  8.4984633363665851e-03 -7.1565468520811498e-02
+    1  4.0537507872915039e-02  1.0013640201526628e-02 -7.4355259432510909e-02
-    2 -2.4451051586476380e-04 -5.7391827303752326e-05  1.6907428582411937e-05
+    2 -2.4485071669905233e-04 -5.6491959787860793e-05  1.5762341909211158e-05
-    3 -1.6184661894786685e-02 -1.2047019655368075e-02 -1.2189740041384702e-02
+    3 -1.6525210356374626e-02 -1.0700896145717401e-02 -1.2466738605043531e-02
-    4  4.7049123492350683e-04 -3.0305522972901157e-02 -4.3609470856651830e-02
+    4  5.0895222294107621e-04 -3.7419904027191864e-02 -5.2521332284173328e-02
-    5  7.9841068285770012e-04  6.5880880038332612e-05  1.3840659114887713e-04
+    5  8.5578946640613932e-04  8.0514060368270612e-05  1.6089100898761840e-04
-    6  5.4775302106929926e+00 -3.3435741912382899e+00  5.8021270645808745e+00
+    6  1.0911859985057617e+01 -7.9829483219779238e+00  1.1645117315742368e+01
-    7 -3.4577504657755053e-03 -9.3349532033408424e-04 -1.5696706937008277e-03
+    7 -4.1062783933935310e-03 -1.1807936887044700e-03 -1.9906886909716232e-03
-    8  1.3392885595460410e-01 -2.9467417351771743e-02 -9.0902656642780511e-03
+    8  1.5636388167915585e-01 -2.6781130173509173e-02 -6.1357481353797629e-03
-    9 -1.7123469245219562e-02  1.5862013571050645e-02 -1.3049795876411906e-02
+    9 -1.5567285888326300e-02  1.4722366247268678e-02 -1.1953767152526006e-02
-   10  1.8544095678649792e-04  3.9928059116526535e-04  1.2197284521083560e-04
+   10  1.8805531793129020e-04  3.7820400166769380e-04  1.4614304834967978e-04
-   11  1.5450042897696470e-02 -1.0557539868014387e-01 -1.1539698970598380e-01
+   11 -1.4864493912745413e-03 -1.0424975640019400e-01 -1.0816074777358338e-01
-   12 -1.6489596487183285e+00  4.4215309402004559e+00  1.2758457405639874e+00
+   12 -1.4904584977612991e+00  4.2295428937343154e+00  1.1884379359045845e+00
-   13 -1.3347630087741638e-01  3.6628535027741001e-02 -5.6719354360201764e-02
+   13 -1.1886876552110487e-01  2.9541662205201210e-02 -4.8308607756837312e-02
-   14 -4.1553429683017180e-02 -1.1540368471833928e-02  1.5467778628554141e-01
+   14 -4.1308859452544325e-02 -1.3119548152383642e-02  1.5120405320455521e-01
-   15  1.7577484997124713e+00 -4.3805631271698946e+00 -1.2463135748050993e+00
+   15  1.5979084315925551e+00 -4.1789376696436884e+00 -1.1491971372792762e+00
-   16  1.0396685127639722e-03  7.5317296594891231e-04  4.1929174719427319e-05
+   16  9.0310163053403689e-04  6.6079222833707125e-04  3.6708366832548463e-05
-   17  1.1778403499163354e-03 -7.1238534940187549e-05  3.8035065505820221e-03
+   17  1.8715075729367286e-03  2.1147818438202660e-04  4.1547470949003795e-03
-   18 -3.3315903593768015e-02 -2.1130575404712623e-02  1.4962162894607469e-02
+   18 -3.0456290625963053e-02 -1.9427008524387408e-02  1.3856334852879930e-02
    19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   20 -6.6557683033616182e-03 -9.8089615075005370e-04 -4.5869764220629415e-04
+   20 -6.8134551323710381e-03 -9.2563232531751730e-04 -2.5011200860506922e-04
-   21  6.4422979624128504e-03  1.1468754348007311e-03  6.8525347184504181e-04
+   21  6.5798593112743045e-03  1.0885497409975256e-03  5.0300594748037633e-04
-   22 -7.5216145678175326e-04  1.1318396788931422e-04 -9.2834078115900081e-04
+   22 -7.0187004021510387e-04  1.0724877221923791e-04 -8.7584649012749393e-04
-   23 -5.5282158633416776e+00  3.3673691649465551e+00 -5.7944723588252627e+00
+   23 -1.0963098689741154e+01  8.0069723546503138e+00 -1.1637002224325569e+01
-   24  5.8210356160171721e-02  7.7028326238927830e-02  1.0457588922155144e-01
+   24  4.2791276882800683e-02  7.5413656281613561e-02  9.2510054641216644e-02
-   25 -1.4075156519665108e-01  1.8202248246942852e-02 -2.0674716237672969e-03
+   25 -1.6396876440827649e-01  1.5180752630597804e-02 -5.8364823335845511e-03
-   26  1.1435050190904378e-01  8.6100147519948857e-03  2.0290916519561344e-02
+   26  1.2677571346204791e-01  9.1980780160173560e-03  2.1458873742780590e-02
-   27 -3.8088820630047288e-02 -1.9961457381631711e-02 -9.8563367312924106e-03
+   27 -3.3538794640120474e-02 -1.7365037936021819e-02 -8.5471336286569739e-03
 ...

unittest/force-styles/tests/atomic-pair-eam.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:21 202
+date_generated: Tue Sep 15 09:44:21 202
 epsilon: 6e-12
 prerequisites: ! |
   pair eam
@@ -51,41 +51,41 @@ init_forces: ! |2
    30 -3.1599376372206285e+00  1.2411259590817284e+01 -3.3705452712365678e+00
    31 -4.7553805255326385e+00  2.0807423151379889e+00  9.7968713347922520e+00
    32  4.7774045900241520e+00 -3.5862707137300642e+00 -3.6201646908068756e+00
-run_vdwl: -373.391968845895
+run_vdwl: -368.628082866892
 run_coul: 0
 run_stress: ! |-
-  -3.9486584521928921e+02 -4.6496789731503287e+02 -4.1710147439167230e+02  1.8213412417225918e+01  7.6724894655356990e-01  1.2094096020347751e+01
+  -3.9249694064943384e+02 -4.6446111054680068e+02 -4.1341521022304943e+02  1.9383267246544207e+01  1.1036774867522274e+00  1.2092041596769240e+01
 run_forces: ! |2
-    1  3.6065103849699045e+00  3.3850045614132207e+00 -3.2099404138932623e+00
+    1  3.8648745061436549e+00  3.2153530119060876e+00 -3.2776964378827809e+00
-    2  1.5272319527262948e+00  5.1159618338837785e+00  1.4386822600145812e+00
+    2  1.5395023772635832e+00  5.3728946493746328e+00  1.5705551331765530e+00
-    3  8.8889124738980918e-01 -1.2549265126891047e+01 -7.6286300397668594e-01
+    3  9.6439342910815462e-01 -1.3140554128998806e+01 -9.0381655603046884e-01
-    4 -2.5149887025850397e+00 -5.1630477798480570e+00 -5.7927560583462672e+00
+    4 -2.5080764903528223e+00 -5.2101455423737706e+00 -5.8901759169886310e+00
-    5 -2.7577319227244645e+00  7.7337372091604548e+00 -1.6161053768723057e+00
+    5 -2.8518529990906187e+00  7.6654911378431052e+00 -1.6110386516436834e+00
-    6  2.9829137219776214e-01  4.9518159754561530e+00 -6.3319133869644395e-01
+    6  2.0654307225844221e-01  5.1877283294983574e+00 -5.9100817552674811e-01
-    7 -8.7309179105045454e-01  3.7242971801707845e+00  3.1667500872406640e+00
+    7 -9.7192789771442745e-01  3.5326749404690498e+00  3.2261023355359058e+00
-    8  7.4988511941697533e-01 -5.2345536588071431e+00 -6.0694489025296816e+00
+    8  7.5059354130908207e-01 -5.2942992341744253e+00 -6.2390200883690241e+00
-    9 -5.6748652076462358e+00 -3.6155005353015071e+00 -3.8960205269341404e+00
+    9 -5.8494569092278610e+00 -3.7473000064784929e+00 -3.9401401772571027e+00
-   10 -1.6985487726686137e+00  3.3586465595355084e+00 -3.9313302972887927e+00
+   10 -1.7979370846789302e+00  3.6981920584497829e+00 -3.8889476404944059e+00
-   11  3.0645290480838572e-01 -1.1180223984570464e+01  6.5832137421123793e+00
+   11  3.5475565180840984e-01 -1.1327326310762574e+01  6.7138132245101128e+00
-   12 -4.4891921700259259e+00 -4.1479969157236125e+00  4.6314455848788976e+00
+   12 -4.4666682057995537e+00 -4.1277593874530858e+00  4.6909478963337934e+00
-   13  4.3217028924633798e+00 -3.6856204342215526e+00 -3.0397864454471007e-01
+   13  4.4719553517377983e+00 -3.8318369944181176e+00 -2.6779766300763541e-01
-   14 -2.5849914165064791e+00  7.5606403552492631e+00  2.3174690493052812e+00
+   14 -2.7302858919010604e+00  7.7804651786773276e+00  2.4955341765160828e+00
-   15  1.1796272962344825e-01  5.7288100295841273e+00 -9.7607016326974527e+00
+   15  1.8476110630581924e-01  5.9064091583222345e+00 -9.9139839508001106e+00
-   16  5.7880766878599035e+00 -2.4198072924487954e+00  3.0510124864169175e+00
+   16  5.8469269793993535e+00 -2.2621009546197075e+00  2.9856827293028521e+00
-   17  2.6948634470284509e+00  4.9491285704784609e+00  2.8470505948517495e+00
+   17  2.7553353171571593e+00  4.9217297032412874e+00  2.9074238621941570e+00
-   18 -1.3885896269096671e+00 -1.7319937370044067e+00 -1.4698594584041307e+00
+   18 -1.4802668189179600e+00 -1.7372348119855912e+00 -1.6045171198770904e+00
-   19  1.3993184597150856e+00 -1.1797240539240288e+01  4.4955145029417165e-01
+   19  1.4800740855771553e+00 -1.2239437648932398e+01  4.9816445821272770e-01
-   20 -3.6118153030813107e+00 -4.8252169436387415e+00  5.1301467326004531e+00
+   20 -3.6607569568202685e+00 -4.8715080450687225e+00  5.2576467666477402e+00
-   21 -1.3245618504865346e+00  1.0413638773882186e+01  2.6136063969881778e+00
+   21 -1.3492965780402633e+00  1.0609379062991749e+01  2.7008869206124682e+00
-   22 -3.6531531607884909e-01 -1.2221686471408978e+01  3.4297492050278428e-01
+   22 -3.5208582233992636e-01 -1.2268782932135997e+01  3.7986349777635808e-01
-   23  2.1591154306812275e+00 -8.2020156536692501e-01 -4.8505116467226950e+00
+   23  2.1310751326456043e+00 -9.7857014532091580e-01 -5.0655619672118393e+00
-   24  5.8317944566992397e+00 -3.8285931693700967e+00  7.1438153964941540e+00
+   24  6.0402733942654301e+00 -3.8590587466065021e+00  7.2720380032016676e+00
-   25  8.3117675961795374e+00  7.0110643410720712e+00 -3.1321086296778664e+00
+   25  8.4434130422863714e+00  7.0614902021934034e+00 -3.1805207683877694e+00
-   26 -2.9593072762046271e+00 -7.3717349777414354e-01  5.3317823136164080e+00
+   26 -3.0882278058556731e+00 -7.7065083250351485e-01  5.3318961108181098e+00
-   27 -2.8851089719213050e+00 -8.5425149524249200e+00 -6.6688154620289044e+00
+   27 -2.9654598223018827e+00 -8.6646399517253716e+00 -6.7850422987819936e+00
-   28  4.7313345552455530e+00  6.4894520960747961e+00  4.4358188230991802e+00
+   28  4.9355194061872822e+00  6.6281159364074878e+00  4.6428802157733715e+00
-   29 -6.6981970679986054e+00  1.1511660045027632e+01 -2.4612864290500908e-01
+   29 -6.7594523076675728e+00  1.1850266906155818e+01 -3.1882316602533856e-01
-   30 -2.9580050013088357e+00  1.2189750141569929e+01 -3.2455167441500277e+00
+   30 -3.1568872205983745e+00  1.2411929968707108e+01 -3.3715546239305563e+00
-   31 -4.5434783129378431e+00  1.9394948274115187e+00  9.6218495408601559e+00
+   31 -4.7548821693326886e+00  2.0782081646827288e+00  9.7950447665291271e+00
-   32  4.5945894731298269e+00 -3.5624658959292090e+00 -3.5158925996075792e+00
+   32  4.7735245871865910e+00 -3.5891227353621598e+00 -3.6188348949258478e+00
 ...

unittest/force-styles/tests/atomic-pair-eam_alloy.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:21 202
+date_generated: Tue Sep 15 09:44:22 202
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/alloy
@@ -49,41 +49,41 @@ init_forces: ! |2
    30 -7.7628811007199061e-01 -1.1864112261858684e+00 -1.7057845890523824e+00
    31 -5.5170344013648301e-02 -2.3455335239818620e+00  1.3686542848487442e+00
    32 -4.4069686170352860e+00 -9.2275646480965812e-01 -2.8237489589371051e-01
-run_vdwl: -119.01346314091
+run_vdwl: -118.721845820838
 run_coul: 0
 run_stress: ! |2-
-   5.0163665030040001e+01  4.7680228852249961e+01  4.6077773225979605e+01  3.3830790498090906e+00 -1.1731598776842909e+00 -2.6694718068658267e+00
+   5.1008838955726937e+01  4.8584006717520772e+01  4.7099721534677649e+01  3.5410070434379857e+00 -1.0820463688123025e+00 -2.7574764800554417e+00
 run_forces: ! |2
-    1  1.6656370951687224e-01  1.2668180632727586e+00  4.6512485297556683e-01
+    1  2.2192658266602311e-01  1.2875270717533405e+00  4.7868793143818650e-01
-    2 -4.6355934712710534e-01 -1.8865492277456797e+00  8.8559398025617497e-01
+    2 -4.6202241252919102e-01 -1.9111539745262807e+00  9.0087149806221845e-01
-    3 -9.4063094819583548e-01  3.9885554759284059e+00 -1.0651876560035394e+00
+    3 -9.9739093402473189e-01  4.2233685362072730e+00 -1.0727636906172522e+00
-    4  3.1809989421285695e-01 -1.5735553215512343e-03 -1.0739457289106022e+00
+    4  3.2501320003273498e-01 -2.3155498364564486e-02 -1.0815511271656340e+00
-    5  1.3107085701461587e+00  2.7000436252294420e+00  9.6663082860580274e-01
+    5  1.3537414481437227e+00  2.7984236239921430e+00  9.5292168906981378e-01
-    6  9.4560513816795355e-01  4.8856711744784481e-01 -1.4777906111423750e-01
+    6  9.4791088684668612e-01  4.8222508883366189e-01 -1.5076112557910848e-01
-    7 -1.2462601122119747e+00  1.8233940025762738e+00 -3.9005272587655360e-01
+    7 -1.2744330329859861e+00  1.8312828604449318e+00 -3.7376160068293307e-01
-    8 -1.5724236097150643e+00 -1.0326685877501389e+00  1.2613834765742475e+00
+    8 -1.5669798546973497e+00 -1.0512178414830131e+00  1.2898756648841769e+00
-    9  6.6499600201055986e-01 -1.2048800840156759e+00 -6.0041236575467516e-01
+    9  6.5261543966956259e-01 -1.1760207067444297e+00 -5.7912358305492573e-01
-   10 -4.2918690454462260e-01 -3.2102647210747581e+00 -2.2423530055534227e+00
+   10 -5.3281740358239493e-01 -3.3260478846662753e+00 -2.3676046954618970e+00
-   11 -8.9306521974511965e-01 -7.3609588764692946e-01  7.7858707603166932e-01
+   11 -9.1281874389827766e-01 -7.2223712608354740e-01  7.9972707230674500e-01
-   12  8.6395200517054016e-01 -1.5981432915146632e+00 -2.1679477568839745e-01
+   12  8.4656613151610360e-01 -1.6519677424198445e+00 -2.3251797243559619e-01
-   13 -6.4494400058042478e-01  6.2756955493634248e-01 -1.0012212508165597e+00
+   13 -6.2957763504845210e-01  6.7296465889236812e-01 -1.0458357260181776e+00
-   14  1.4121457183669881e+00 -3.8145518370890946e-01  1.4374334735700072e+00
+   14  1.4251189605838193e+00 -4.9728101200725983e-01  1.5254743318238351e+00
-   15 -8.0012105256118471e-01  3.3826645187577792e-01 -4.4188948688375512e-01
+   15 -8.1242855179559792e-01  3.5430972054101240e-01 -4.6017894732493059e-01
-   16  1.9512996642081428e+00 -1.8484269993310276e+00  7.6647387636667308e-01
+   16  2.1015126244981928e+00 -1.9108151804063827e+00  7.9183862922076376e-01
-   17  9.6847667918444036e-01  2.8004906783494139e+00 -3.0748007851388115e-01
+   17  9.8563480725719543e-01  2.8778103984484851e+00 -3.1035471800725700e-01
-   18 -2.8449746205170134e+00 -6.1824996554122424e-01 -1.3472806126411994e+00
+   18 -2.9476328637907891e+00 -6.4505338942118984e-01 -1.3892310952794205e+00
-   19 -3.2477430400820975e+00 -1.3687972228229346e+00  8.3236229178971677e-01
+   19 -3.3804834962128480e+00 -1.4401929962999240e+00  8.8110508676473287e-01
-   20  5.9315059333536402e-01  6.0128565847431148e-01 -9.1217508958587568e-01
+   20  5.9658819954869635e-01  5.8562697586314616e-01 -9.3301722230442219e-01
-   21  3.5879727016607603e+00  5.5038586867508599e-01  9.8753442724867704e-02
+   21  3.6994932537123466e+00  6.1650230331283096e-01  5.8971362009639372e-02
-   22  1.5511768770985568e-01 -1.4315503989159941e+00 -3.5655100825750630e-01
+   22  1.3844685029913997e-01 -1.4732999490314462e+00 -3.5844298830982746e-01
-   23  8.5405829958739810e-01  2.5896581671113488e+00 -1.5824438465222816e+00
+   23  8.6137551032010662e-01  2.6792173029184680e+00 -1.6497668769607996e+00
-   24  2.1822151145920117e+00  1.9809861442953116e+00  1.5846435537420727e+00
+   24  2.2889671664217670e+00  2.0463367980607261e+00  1.6421856852680501e+00
-   25  1.1642513964511370e+00  7.8654670449493508e-02 -9.5490964373690435e-01
+   25  1.1926018888018013e+00  6.6942192347533458e-02 -9.7581217297774292e-01
-   26 -8.8370436766026839e-01 -3.0720569678955640e+00  2.5586883908525340e+00
+   26 -9.5040327407173952e-01 -3.2454149716402760e+00  2.6649139048917272e+00
-   27  1.0905263045646054e+00 -9.2089563796464990e-02  9.5183608542272730e-02
+   27  1.1113561171604389e+00 -8.7057638492284095e-02  1.2120466161552276e-01
-   28 -2.2483303095995844e-01  1.1477992712823375e+00  1.4903422943362210e+00
+   28 -2.0701612494222044e-01  1.1598447258383562e+00  1.5296377847108658e+00
-   29  1.0962449966023380e+00  1.8651010391452665e+00 -2.5090548124359832e-02
+   29  1.1677638663315946e+00  1.9370791128310514e+00 -3.7309040310851985e-02
-   30 -7.5204116181154745e-01 -1.1523526863157827e+00 -1.6322014962960107e+00
+   30 -7.7600866508395150e-01 -1.1857738452823672e+00 -1.7044214878692550e+00
-   31 -9.0957260597904349e-02 -2.2978996297940468e+00  1.3386614339051799e+00
+   31 -5.8060137522569472e-02 -2.3464015355285261e+00  1.3683818828203740e+00
-   32 -4.2909397991778597e+00 -9.1452181585807046e-01 -2.6209419999324374e-01
+   32 -4.4085598036238327e+00 -9.2637007788771664e-01 -2.8334311452661692e-01
 ...

unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:21 202
+date_generated: Tue Sep 15 09:44:22 202
 epsilon: 7.5e-12
 prerequisites: ! |
   pair eam/alloy
@@ -50,41 +50,41 @@ init_forces: ! |2
    30 -1.7901630000432078e+01 -2.7359294215609122e+01 -3.9336329099287752e+01
    31 -1.2722584214742627e+00 -5.4089290760925913e+01  3.1561919199814835e+01
    32 -1.0162711573460497e+02 -2.1279270671809819e+01 -6.5117201231272759e+00
-run_vdwl: 13786.8231164129
+run_vdwl: -2737.72416936454
 run_coul: 0
 run_stress: ! |2-
-   1.5453045758769322e+04  1.4324564159674677e+04  2.0339719265203443e+04 -4.3703985097767946e+02 -2.4828700331963387e+03  2.6371860977250767e+03
+   1.1764787620345819e+03  1.1205547781193936e+03  1.0863293163772205e+03  8.1706260194005594e+01 -2.4940094344791824e+01 -6.3614824113069091e+01
 run_forces: ! |2
-    1 -4.1235070358044668e+03 -1.6712537087260520e+02  1.0285277274671405e+02
+    1  5.1163560414356368e+00  2.9694514911764713e+01  1.1036923724327968e+01
-    2 -1.7134569288200307e+03  5.6109874495911788e+02  1.5833880163322276e+03
+    2 -1.0656293921893143e+01 -4.4077421001912619e+01  2.0777446216903417e+01
-    3  7.0660491674313198e+02  1.9980947258588313e+02  3.5478310177110654e+02
+    3 -2.3018869404295653e+01  9.7437752282413427e+01 -2.4749986099525096e+01
-    4 -1.5805950092619483e+02 -6.3394860464941223e+02 -8.2522020103607667e+02
+    4  7.4997116028785911e+00 -5.3822960731896075e-01 -2.4941180239136909e+01
-    5  3.9405888405680421e+03 -3.4696561240376536e+03 -1.8565396295835046e+03
+    5  3.1228045485774874e+01  6.4550168040554269e+01  2.1975271933409303e+01
-    6  4.1907332132233353e+02  4.0962894944175650e+02  1.0986647025780062e+03
+    6  2.1862630554034030e+01  1.1116447411034340e+01 -3.4826674275829639e+00
-    7 -9.6645970600745250e+02 -3.5911787935573318e+02 -2.2384719111998045e+01
+    7 -2.9399549538119221e+01  4.2239580210433544e+01 -8.6210159090324563e+00
-    8  1.0265438581270096e+03  2.0808489842263421e+03  2.0164534268300017e+02
+    8 -3.6140150423510562e+01 -2.4249253807594148e+01  2.9754501676463814e+01
-    9  1.1337966507234950e+02 -5.0396233184210274e+02  3.8179698908837901e+02
+    9  1.5051101065384739e+01 -2.7118595631460462e+01 -1.3356081305308548e+01
-   10  1.2342073717320214e+02  9.5758334207235251e+01  6.8799216904596193e+01
+   10 -1.2301595828966398e+01 -7.6723267028163534e+01 -5.4616751251739139e+01
-   11 -1.5320242612327121e+02  7.0895437874334348e+01  2.8604566716136297e+00
+   11 -2.1053519025903988e+01 -1.6655560219629507e+01  1.8444105138289942e+01
-   12  8.6000100331177293e+02 -1.3442535831934202e+02 -6.4193775682228181e+02
+   12  1.9524280624568892e+01 -3.8108732767591192e+01 -5.3643070687403203e+00
-   13 -2.4471242994052943e+02 -5.4264102607261248e+02  5.7696771921238803e+02
+   13 -1.4517306552848233e+01  1.5524339212691846e+01 -2.4124614349629418e+01
-   14 -3.9018569969951250e+02  3.0656573620303152e+03  1.5177932576921341e+02
+   14  3.2869810918988343e+01 -1.1479700629105066e+01  3.5196071942383170e+01
-   15 -4.7634536416265757e+02 -1.2625516023855369e+03 -1.7806430239510260e+03
+   15 -1.8736516364405116e+01  8.1752295716530909e+00 -1.0611792110769416e+01
-   16 -2.8401490184979712e+03  1.5282109260061964e+03 -2.2214870113522188e+03
+   16  4.8484704018011023e+01 -4.4075612303436024e+01  1.8262164502672402e+01
-   17 -1.2156159328353722e+03 -4.3257815608069222e+02 -2.1345521131784184e+02
+   17  2.2736910766936550e+01  6.6381054543028227e+01 -7.1536985428936317e+00
-   18  3.0311750850899085e+02  3.4429089555337634e+02 -7.3709708806569211e+02
+   18 -6.7997051750314455e+01 -1.4876614368436783e+01 -3.2047784456421340e+01
-   19  1.2045122218993008e+03 -9.7593750646130115e+02  5.4415371253339413e+02
+   19 -7.7986251495199525e+01 -3.3230621033526660e+01  2.0326051958056802e+01
-   20 -1.1696081099778976e+02 -8.3225560965708397e+01 -7.0457470193503610e+01
+   20  1.3757182474823544e+01  1.3503788606458833e+01 -2.1516965847781236e+01
-   21  2.0598989260725048e+01  2.2356469079280600e+01 -7.9554177550794435e+01
+   21  8.5340963288906082e+01  1.4224649989147103e+01  1.3533645495561113e+00
-   22 -2.9312564165085789e+01 -5.9822361803207244e+01 -8.0777528003416975e+01
+   22  3.1918813078584041e+00 -3.3981741003314589e+01 -8.2633704276541522e+00
-   23  1.1532179753142128e+02  7.6103559438211857e+02 -5.6029347839975253e+02
+   23  1.9877430254014339e+01  6.1810423273894180e+01 -3.8049012439606280e+01
-   24 -1.3770034997569403e+03 -2.7507426940749690e+02  3.3464942960699618e+03
+   24  5.2812297164903235e+01  4.7203457045661935e+01  3.7884742288132436e+01
-   25  5.1243904877932528e+02 -2.7117746030266056e+02  3.9984232018061857e+02
+   25  2.7510773686545477e+01  1.5412717577193131e+00 -2.2507949490608922e+01
-   26  1.0172211816330166e+03 -9.5258495026630271e+02 -3.7013789400208348e+03
+   26 -2.1926819334710338e+01 -7.4876348493828488e+01  6.1480258633235259e+01
-   27 -9.3684148116058168e+02  4.9006556088962077e+02  4.5089073710681362e+02
+   27  2.5634970628871173e+01 -2.0037347996759354e+00  2.7955384049417535e+00
-   28  2.6547988549156607e+03  5.0325157403920798e+02  5.1846329264498172e+03
+   28 -4.7682426026975904e+00  2.6752103367898396e+01  3.5282720194883531e+01
-   29  1.3361686744155759e+03  2.5910193783558044e-01  1.0501345350932138e+03
+   29  2.6940168781514210e+01  4.4686979293815888e+01 -8.6087548761187205e-01
-   30  4.1083282961451374e+02  6.3716214702024570e+02 -3.1059177937091081e+03
+   30 -1.7901284649638569e+01 -2.7349739804895563e+01 -3.9321507127612932e+01
-   31  2.2436377537176998e+02 -5.0079917535823370e+02  6.8158392999295666e+02
+   31 -1.3377293698834705e+00 -5.4122684379020313e+01  3.1562239151932097e+01
-   32 -2.4717482535028950e+02 -1.4570181605226253e+02 -2.8412607206596545e+02
+   32 -1.0169803840306297e+02 -2.1373902639259313e+01 -6.5418407335334035e+00
 ...

unittest/force-styles/tests/atomic-pair-eam_cd.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:21 202
+date_generated: Tue Sep 15 09:44:22 202
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/cd
@@ -50,41 +50,41 @@ init_forces: ! |2
    30 -4.8386802956274799e-01  6.7845093285518510e-01 -7.2822185494105651e-01
    31 -8.5629870279800413e-01 -1.3626475979016444e+00  2.4555267483126282e+00
    32 -2.6135587355983043e+00 -1.5330500443455732e+00 -6.7557011932914857e-01
-run_vdwl: -77.65496555698
+run_vdwl: -77.4214727154924
 run_coul: 0
 run_stress: ! |2-
-   2.8585743222299783e+01  2.8300763599883620e+01  2.1800410375921810e+01  7.4500400291680950e+00 -1.0636039604288940e+00  8.4740666819864296e-01
+   2.9493005554949598e+01  2.9172864836203829e+01  2.2312049668403862e+01  7.8487811034540371e+00 -9.4002654430986221e-01  8.4333891294706553e-01
 run_forces: ! |2
-    1  3.4169448683529990e-01 -3.1004791972686529e-02 -2.4769580345365880e-01
+    1  3.7480735346154664e-01 -1.8643720194102729e-02 -2.3069598493510354e-01
-    2 -8.5490517434075847e-02 -2.1659172685616215e-01  5.0142370520318835e-01
+    2 -9.3063213508892476e-02 -2.0943525263831045e-01  5.1418332142915046e-01
-    3 -9.4063283702315814e-01  1.0775755551349597e+00 -5.9775647301115542e-01
+    3 -9.4174637538704542e-01  1.1067903956345688e+00 -6.0583856060193098e-01
-    4  4.0807816914053147e-01 -9.4566550283660311e-01 -9.5348608946481239e-01
+    4  4.2518836600597681e-01 -9.7225735217006137e-01 -9.7096803434435552e-01
-    5 -7.2493198432645400e-01  5.4807444983935638e-01  4.8889246609771136e-01
+    5 -7.4473824294582336e-01  5.6412777829498040e-01  5.0761588777114730e-01
-    6 -5.5245666180980457e-01  6.4138882034278044e-01 -4.8007835354561723e-01
+    6 -5.6207213872800210e-01  6.4697180722698033e-01 -5.0413554727898069e-01
-    7 -1.0741108869644040e+00  1.2831430885766124e+00 -5.4667017037232546e-01
+    7 -1.1020698643418605e+00  1.2952330657009610e+00 -5.4879818176128237e-01
-    8 -2.7151053004591208e-01 -1.5287399675025755e+00 -5.4534089864381885e-01
+    8 -2.5146754077012379e-01 -1.5314223283789183e+00 -5.6180884487275307e-01
-    9 -4.1823699825935307e-01 -3.0754071802614963e-01 -1.1183696132595670e-01
+    9 -4.2065026415648299e-01 -3.0012653666354494e-01 -9.5398795450643878e-02
-   10 -2.5002184738752448e-01 -1.0198477234944650e-01 -6.6684588027858072e-01
+   10 -2.7926186237834588e-01 -1.1038019019167825e-01 -7.1505472329715114e-01
-   11 -7.6679766845686814e-01 -6.3322365651311130e-01  4.7728049772552503e-02
+   11 -7.8414686105650222e-01 -6.3084581051386290e-01  6.2722171718795280e-02
-   12  1.5816856488010231e+00 -9.1902882640923744e-01 -5.6535909175480059e-01
+   12  1.6042803500198315e+00 -9.5194576608419590e-01 -5.8160109224202705e-01
-   13  5.0939531182086928e-01  6.8413494991310242e-01 -4.2098815476105311e-01
+   13  5.1925885949851280e-01  6.7785482820868648e-01 -4.2199669927323469e-01
-   14  5.0573882893138455e-01 -3.8622187936633440e-01  1.3985322998607304e+00
+   14  4.9632983592170749e-01 -4.1009971270040230e-01  1.3869678137500503e+00
-   15 -7.2508155408548902e-01  1.5144677531296626e+00 -1.0864955300224399e+00
+   15 -7.6956669350889784e-01  1.5445811342149824e+00 -1.1151791103577440e+00
-   16  2.2898405388879040e+00 -1.1378953314614961e+00 -8.4272711131861044e-01
+   16  2.3747530411383115e+00 -1.1516721831955303e+00 -8.5704463787631124e-01
-   17  4.7161383076462332e-01  1.9565174525684229e-01  9.3819195032752134e-01
+   17  4.6563659191327150e-01  1.9859819319218000e-01  9.4706624039981713e-01
-   18 -3.6892936686513820e+00 -1.4556828938869788e+00 -1.8103278324839420e+00
+   18 -3.9269243711753541e+00 -1.5587662665761899e+00 -1.9177849326264931e+00
-   19 -2.3085159711941969e+00 -2.9612141261464395e+00  3.7188702337674601e-01
+   19 -2.4644648543759655e+00 -3.1409373246448427e+00  3.7058401077037761e-01
-   20  5.3179718158105560e-01 -4.7602396117212981e-01  3.0623145836571120e-01
+   20  5.4232644123583562e-01 -4.8103762797043198e-01  3.1771610541229584e-01
-   21  1.4790878931837190e+00  1.7136887929621036e+00  1.1269633038157936e+00
+   21  1.5529077159259050e+00  1.8152703450049612e+00  1.1502984261761080e+00
-   22 -2.2054525313872317e-01 -1.9984312218234146e+00  7.1900794989121525e-02
+   22 -2.8226102272893133e-01 -2.0644971613909169e+00  8.6917712249102400e-02
-   23  1.2244927661586273e+00  1.8328418245722449e+00 -3.2381249699480508e-01
+   23  1.2431189511123264e+00  1.8632749105674307e+00 -3.5386487610514034e-01
-   24  4.2941840668820070e+00  1.9468832898802828e+00  2.2380972699887196e+00
+   24  4.6088730019813458e+00  2.0903958045539706e+00  2.3394009342678275e+00
-   25  2.4910528464915269e+00  1.4658890698067975e+00 -1.3869148162687062e-01
+   25  2.5705812790338722e+00  1.5005389379107170e+00 -1.3066543303878558e-01
-   26 -1.4106451720861932e+00 -1.5618537601149505e+00  9.7574227521752288e-01
+   26 -1.5154308638545686e+00 -1.6741386775347213e+00  1.0389133412368403e+00
-   27  2.0890840531702448e-01  3.5786474239715432e-01  6.2130307644364287e-02
+   27  1.9849560670453528e-01  3.7153404234395843e-01  7.7439462825639876e-02
-   28 -3.7176754911744125e-01  2.5654240520686689e-01  1.3306741973778954e-01
+   28 -3.6543031917768992e-01  2.5751811596051138e-01  1.2617229327865076e-01
-   29  1.3407876110200074e+00  3.3111406589372017e+00 -3.3732975630652123e-01
+   29  1.4842316157731708e+00  3.4938912113011065e+00 -3.6602806750883499e-01
-   30 -4.5762456300468696e-01  6.6407205464735841e-01 -6.9428727830465098e-01
+   30 -4.8361802726671183e-01  6.8017187848086791e-01 -7.2852708973001534e-01
-   31 -8.1236514734795273e-01 -1.3407493053805772e+00  2.3754011704155875e+00
+   31 -8.5705889766178311e-01 -1.3646134086814514e+00  2.4555907661446867e+00
-   32 -2.5983287754819857e+00 -1.4915067587850344e+00 -6.6646013114343972e-01
+   32 -2.6168175967031684e+00 -1.5359331290677014e+00 -6.7619787612970073e-01
 ...

unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:21 202
+date_generated: Tue Sep 15 09:44:22 202
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/cd/old
@@ -50,41 +50,41 @@ init_forces: ! |2
    30 -4.8103274177570204e-01  6.7765823339012321e-01 -7.2776907743413610e-01
    31 -8.5335875768564051e-01 -1.3518208677019026e+00  2.4663641279666662e+00
    32 -2.6142628689137353e+00 -1.5189868845729886e+00 -6.7390297673000232e-01
-run_vdwl: -77.5908146669562
+run_vdwl: -77.3586232494724
 run_coul: 0
 run_stress: ! |2-
-   2.8485191578893058e+01  2.8198695634641155e+01  2.1600480977108983e+01  7.4831961344053015e+00 -1.0657036014691093e+00  8.1083296213634959e-01
+   2.9392159617306476e+01  2.9067390891336895e+01  2.2108618910688079e+01  7.8809332873995865e+00 -9.4254846573098539e-01  8.0805977962507369e-01
 run_forces: ! |2
-    1  3.4051925606376454e-01 -2.6258862226114895e-02 -2.5087755767694686e-01
+    1  3.7348311164252801e-01 -1.4033433919998620e-02 -2.3386852217572451e-01
-    2 -8.8659229971455075e-02 -2.1347769705954714e-01  5.0057777700323369e-01
+    2 -9.6247240745287857e-02 -2.0626094475237694e-01  5.1330682725402832e-01
-    3 -9.0534014592010392e-01  1.0332760987936294e+00 -5.7650969402625052e-01
+    3 -9.0668915609970957e-01  1.0605950959305914e+00 -5.8412873519573139e-01
-    4  4.0729758180114273e-01 -9.4491662268062182e-01 -9.5450134374689677e-01
+    4  4.2440030668674272e-01 -9.7152149236359708e-01 -9.7203276023952911e-01
-    5 -7.2603632278983410e-01  5.5101408460680934e-01  4.8498734148834588e-01
+    5 -7.4578452592475319e-01  5.6698832989519810e-01  5.0364229948636619e-01
-    6 -5.4727635910881256e-01  6.3807859667675315e-01 -4.7985870047603307e-01
+    6 -5.5680726913527290e-01  6.4360843999878714e-01 -5.0377105499986208e-01
-    7 -1.0726809843117340e+00  1.2799606830754382e+00 -5.4314026901401546e-01
+    7 -1.1004504399427040e+00  1.2920541310582350e+00 -5.4522047736985335e-01
-    8 -2.6687662328951439e-01 -1.5323983128806480e+00 -5.3650003340444363e-01
+    8 -2.4672898361960902e-01 -1.5349217321816389e+00 -5.5289483232744185e-01
-    9 -4.1599974909284382e-01 -3.0446259231679634e-01 -1.1153295601432243e-01
+    9 -4.1840591312181830e-01 -2.9704030763913042e-01 -9.5126359430470667e-02
-   10 -2.4598170004171149e-01 -9.1061063106574108e-02 -6.4286211566594620e-01
+   10 -2.7519038647454508e-01 -9.8503204588900023e-02 -6.8990373455511533e-01
-   11 -7.6894416406912669e-01 -6.3558503412677736e-01  3.8197957557271150e-02
+   11 -7.8641160332266336e-01 -6.3346572870871598e-01  5.2905243155403965e-02
-   12  1.5850988167998827e+00 -9.1572194416915975e-01 -5.6882585734207169e-01
+   12  1.6077198962653116e+00 -9.4850015739123383e-01 -5.8505034770569087e-01
-   13  5.0470405196269419e-01  6.8947168162484451e-01 -4.2691120946149397e-01
+   13  5.1452191230083666e-01  6.8307121314152219e-01 -4.2797039997991737e-01
-   14  5.0915603335540283e-01 -4.0999165632064422e-01  1.3825486730786496e+00
+   14  4.9988366613996021e-01 -4.3379020859390205e-01  1.3707645110610869e+00
-   15 -7.2971570976124900e-01  1.5042763436302977e+00 -1.0747802112135652e+00
+   15 -7.7437585424851463e-01  1.5341621955688391e+00 -1.1032344451330065e+00
-   16  2.2585093380006076e+00 -1.1168061549089283e+00 -8.4057202310250323e-01
+   16  2.3436600694609440e+00 -1.1310169989460754e+00 -8.5454400102328054e-01
-   17  4.7006057082843539e-01  1.9337850521959463e-01  9.3772077301591306e-01
+   17  4.6405876806232244e-01  1.9631748376715549e-01  9.4654225167483574e-01
-   18 -3.6854522670425158e+00 -1.4559988082140753e+00 -1.8074005610504837e+00
+   18 -3.9227826129022816e+00 -1.5589524492466571e+00 -1.9147996797215652e+00
-   19 -2.3079714228833410e+00 -2.9608093698018987e+00  3.7108228042443869e-01
+   19 -2.4639076382108960e+00 -3.1405055406605653e+00  3.6978113694169001e-01
-   20  5.2623598439294483e-01 -4.7516744794791216e-01  3.0914307217963943e-01
+   20  5.3680618084786547e-01 -4.8020114527314689e-01  3.2061960959035052e-01
-   21  1.4601582272558056e+00  1.7066533856947079e+00  1.1129911037189397e+00
+   21  1.5334781879131403e+00  1.8075942933826259e+00  1.1362896811848890e+00
-   22 -2.2250198294686541e-01 -1.9965841181629400e+00  7.1747050733221227e-02
+   22 -2.8446349643183494e-01 -2.0625982414769140e+00  8.6617423257035864e-02
-   23  1.2240069186776739e+00  1.8337840117671826e+00 -3.2452205560407349e-01
+   23  1.2425466308608755e+00  1.8640612377600028e+00 -3.5454468256892469e-01
-   24  4.2950019630782688e+00  1.9475688188592346e+00  2.2351682655037335e+00
+   24  4.6095191299871425e+00  2.0910370520912451e+00  2.3361701267661661e+00
-   25  2.4950084662696983e+00  1.4707797579395552e+00 -1.3594695871930362e-01
+   25  2.5746012625531431e+00  1.5054836785640557e+00 -1.2800581093603744e-01
-   26 -1.4181737451422176e+00 -1.5291168458460618e+00  9.5602794273735947e-01
+   26 -1.5223104973930786e+00 -1.6390812220867064e+00  1.0171495764705401e+00
-   27  1.7749931668796490e-01  3.8675424964670363e-01  5.9748810010048489e-02
+   27  1.6678015738184618e-01  4.0053606104379830e-01  7.5317898695952762e-02
-   28 -3.4089135725955205e-01  2.2341523534112284e-01  1.2257324449666285e-01
+   28 -3.3457606148676128e-01  2.2428550821961282e-01  1.1598496491497567e-01
-   29  1.3524738452403593e+00  3.2946498298818288e+00 -3.3499173170850133e-01
+   29  1.4961049242501856e+00  3.4768707544037496e+00 -3.6381109815491136e-01
-   30 -4.5467752591799759e-01  6.6316947806197213e-01 -6.9376708110580343e-01
+   30 -4.8077950891165194e-01  6.7938904298741087e-01 -7.2807334814722402e-01
-   31 -8.0935941564949265e-01 -1.3301958218136074e+00  2.3859777045237114e+00
+   31 -8.5412100611225217e-01 -1.3537897416138192e+00  2.4664269976020421e+00
-   32 -2.5991916652162788e+00 -1.4776784092373672e+00 -6.6499163713851406e-01
+   32 -2.6175320102692088e+00 -1.5218719683694502e+00 -6.7453825839107562e-01
 ...

unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:21 202
+date_generated: Tue Sep 15 09:44:22 202
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/cd
@@ -51,41 +51,41 @@ init_forces: ! |2
    30 -1.1158262405262278e+01  1.5645450981201224e+01 -1.6793195768740453e+01
    31 -1.9746718194509157e+01 -3.1423401701143103e+01  5.6625794900273171e+01
    32 -6.0270099286644076e+01 -3.5352975667087023e+01 -1.5579017839726909e+01
-run_vdwl: 50833.2095623296
+run_vdwl: -1785.32443012494
 run_coul: 0
 run_stress: ! |2-
-   1.1422757276809535e+06  6.4698538309370563e+05  4.1051148563743685e+05  9.5363304679863315e+04 -1.8362039585635814e+05 -1.1661012466179531e+05
+   6.8033307307183838e+02  6.7295080184729852e+02  5.1465049023351878e+02  1.8108364252022736e+02 -2.1656087785470721e+01  1.9438707865457804e+01
 run_forces: ! |2
-    1 -6.8825417922686768e+02 -6.9446834170851105e+01 -8.7132365430256675e+02
+    1  8.6426612188042267e+00 -4.2968301463703457e-01 -5.3199186588320311e+00
-    2 -7.6357102464059423e+01  1.1233035238477735e+03 -6.8826275473684734e+02
+    2 -2.1467811497373863e+00 -4.8270038148443453e+00  1.1859520060861293e+01
-    3 -3.9919676312365674e+05 -2.9469092131577787e+05  4.7182000013219702e+04
+    3 -2.1716065799298011e+01  2.5527833997156343e+01 -1.3974546651012330e+01
-    4  8.2866585144562814e+03  2.1987889627894288e+03 -7.3269584596262494e+03
+    4  9.8093031543274520e+00 -2.2427811949220480e+01 -2.2395409615316531e+01
-    5  4.6327746018426421e+02 -4.2009134275606988e+02 -2.3788165159758432e+03
+    5 -1.7177730277386701e+01  1.3012053735978336e+01  1.1709927434466163e+01
-    6 -8.7269440254898623e+00 -4.2871068258170464e+00 -2.8071174977249292e+01
+    6 -1.2964380870217468e+01  1.4921355739606131e+01 -1.1631291728928117e+01
-    7 -4.4527084366606331e+01  1.2083311421562198e+02  1.4090365320304448e+02
+    7 -2.5426169715050303e+01  2.9877684865108133e+01 -1.2657792057357108e+01
-    8 -7.4661838460394392e+03 -1.1211419092422277e+03 -9.9785680647352146e+03
+    8 -5.8004178326958673e+00 -3.5320315935875676e+01 -1.2961129217809127e+01
-    9 -4.6751202227701106e+04 -4.5455389599126021e+04  6.9310666457731480e+04
+    9 -9.7001978919774103e+00 -6.9206100816628631e+00 -2.1989686831596766e+00
-   10  1.7089467526999974e+03  1.5998419382683530e+03  3.7660701226776137e+03
+   10 -6.4426870970421612e+00 -2.5455557423026414e+00 -1.6494349718824544e+01
-   11 -1.2156739748086090e+03 -2.5965260670035136e+03  1.0931787195989884e+03
+   11 -1.8085718545391252e+01 -1.4548964940670663e+01  1.4475333756164674e+00
-   12 -9.1471177123677103e+02  8.8769239275792152e+03  2.4590954021189071e+02
+   12  3.7005784706479012e+01 -2.1964295566058219e+01 -1.3414655175940847e+01
-   13  1.8896681608363186e+00  4.8691607259253598e+00 -1.2350445460363511e+00
+   13  1.1975427422552627e+01  1.5631029586746266e+01 -9.7306415677117393e+00
-   14  3.2489354130384342e+01 -1.8199012589513384e+00 -1.2103425811994835e+01
+   14  1.1445242526928594e+01 -9.4593889597527170e+00  3.1982303564901798e+01
-   15 -1.7479956445491289e+03 -1.6324715355756241e+03 -3.8088738011660262e+03
+   15 -1.7753961544659674e+01  3.5630164934394323e+01 -2.5723510132857481e+01
-   16 -6.0049578751180659e+05  6.0547722741760830e+04  2.7117954880042735e+05
+   16  5.4775368058105755e+01 -2.6561435081659944e+01 -1.9769702322012346e+01
-   17  1.0955176820986504e+06 -7.3097457868151064e+05  3.0732902700087085e+05
+   17  1.0738493944332602e+01  4.5817981361271150e+00  2.1843652023568254e+01
-   18  9.6833281561496960e+01  2.3040573196963862e+02 -5.8045206738908939e+02
+   18 -9.0614436392010290e+01 -3.5967561219443716e+01 -4.4255898030991133e+01
-   19  1.7252084357421229e+03 -1.1971214382248465e+03  9.6479329686047492e+01
+   19 -5.6869494739254222e+01 -7.2475529736181386e+01  8.5468473313466848e+00
-   20  1.3147736477952492e+04  4.5528169367928685e+03  1.4550409304372291e+04
+   20  1.2507311554872821e+01 -1.1094362879068422e+01  7.3288657391176493e+00
-   21 -6.4190745440347182e+03 -5.4746193210828221e+02  9.9912667127815548e+03
+   21  3.5823671538621468e+01  4.1878649277746923e+01  2.6530450330697072e+01
-   22  5.9705595976766385e+05 -7.3498559170154767e+04 -2.8830207944910158e+05
+   22 -6.5198245556583236e+00 -4.7621968107610357e+01  2.0118481319047308e+00
-   23  9.7820842419642599e+02 -3.4289927091667382e+03  1.0679111325906649e+03
+   23  2.8682406311851242e+01  4.2980463065222622e+01 -8.1614048713182470e+00
-   24 -9.4115440774054550e+03  1.4868082917729362e+04  9.5344712883688589e+03
+   24  1.0636048284757098e+02  4.8240449975585648e+01  5.3976159533253629e+01
-   25 -6.2964336519821582e+05  1.0487031227925373e+06 -4.2163928496549878e+05
+   25  5.9300509546032004e+01  3.4609951856445953e+01 -3.0144470814625772e+00
-   26 -1.2400361710263704e+02 -1.6482646184110337e+02 -1.3181023673232635e+03
+   26 -3.4964514832186644e+01 -3.8627782680337909e+01  2.3971762126672754e+01
-   27 -2.0206241875051242e+03  8.9736344917421536e+02  2.7371544379914650e+02
+   27  4.5783157240688315e+00  8.5718442911961006e+00  1.7876837406773340e+00
-   28  1.2720985720833842e+02  1.6004798320652955e+02  1.3546485540637434e+03
+   28 -8.4260647171512666e+00  5.9387032928012662e+00  2.9085991174327255e+00
-   29 -1.1522875720670545e+04  2.1859177429597163e+04  6.6026924351739308e+03
+   29  3.4257714254483403e+01  8.0614532317621709e+01 -8.4411535953769139e+00
-   30 -8.8479117293965324e+00  3.9144652621120195e+00 -2.5741472917180985e+00
+   30 -1.1159009676254385e+01  1.5693385865352878e+01 -1.6810437188972131e+01
-   31  1.6062724190796649e+02 -3.5009702848199694e+01  1.5780906691469243e+01
+   31 -1.9777374262928600e+01 -3.1480195407933159e+01  5.6647953637063331e+01
-   32 -1.5462086679694005e+03 -9.9085693678646985e+03 -6.7979735229861662e+03
+   32 -6.0357862910131068e+01 -3.5437435819830199e+01 -1.5597849849696992e+01
 ...

unittest/force-styles/tests/atomic-pair-eam_fs.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:21 202
+date_generated: Tue Sep 15 09:44:22 202
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/fs
@@ -49,41 +49,41 @@ init_forces: ! |2
    30 -1.0374660230195671e+00 -1.1402475422746554e+00 -1.7211546087860548e+00
    31 -1.0712777798403222e-01 -2.4507774686205819e+00  1.0846841028356100e+00
    32 -4.7946208495149687e+00 -2.9144866547588686e+00 -1.3852412930860005e+00
-run_vdwl: -109.421760327124
+run_vdwl: -108.277148649431
 run_coul: 0
 run_stress: ! |2-
-   9.7321790151683032e+01  8.9726181847598752e+01  8.5108697468923864e+01  5.4985923819753797e+00 -2.2363627964466568e+00  4.7695776857019978e-01
+   9.9846864346759972e+01  9.1717939805174794e+01  8.7564501381757196e+01  5.9037090269161174e+00 -2.1310430207577928e+00  3.4797921426392381e-01
 run_forces: ! |2
-    1  1.2679194886054646e+00  2.6787268858296414e+00  9.7023827299581675e-03
+    1  1.4118121813562743e+00  2.7986160003269456e+00 -9.3260847771264879e-02
-    2 -5.5815898277144038e-01 -2.3090914306107573e+00  7.7129085256173746e-01
+    2 -5.5717737760628028e-01 -2.3640743642322706e+00  7.8881993406836970e-01
-    3 -9.0701490664425277e-01  3.9988150514788630e+00 -9.0008377838410702e-01
+    3 -1.0777447884744453e+00  4.5488322661135800e+00 -1.0128934564625112e+00
-    4  2.1760036877107486e-01 -3.5592028900505723e-02 -1.3241879269726802e+00
+    4  2.3473230761964739e-01 -8.2164840352704160e-02 -1.3320723631276825e+00
-    5  8.7191382908658766e-01  5.5025947096510439e+00  1.2269578107092691e+00
+    5  9.9007151763533541e-01  5.9857914499694154e+00  1.2063707380594624e+00
-    6  1.4320309112831469e+00  2.0271259799586265e+00 -4.5496868330302566e-03
+    6  1.4318147451955585e+00  2.0530489140488286e+00  1.5568098970824121e-02
-    7 -2.0055825566447965e+00  3.2691589608305760e+00  1.0134836971121294e-01
+    7 -2.3030294879424265e+00  3.4316222649339982e+00  1.3937259903212837e-01
-    8 -1.4686427349869116e+00 -1.2816756190774403e+00  1.2930511003067942e+00
+    8 -1.4663997682134280e+00 -1.3824732158974693e+00  1.3530805383190514e+00
-    9 -6.4120552539828712e-01 -2.4385069051766362e+00 -1.6951251844611397e+00
+    9 -6.9724160685188674e-01 -2.4357341484747024e+00 -1.7265124936079355e+00
-   10 -6.2209257619918201e-01 -3.4962227672673376e+00 -3.7799754582118790e+00
+   10 -1.0058380156890632e+00 -3.7362570600338296e+00 -4.2121882653061897e+00
-   11 -1.5341640045915756e+00 -3.6794922955899305e+00  2.3169074025641407e+00
+   11 -1.6389165441835272e+00 -3.8672006761881446e+00  2.4953485079765985e+00
-   12  1.0716306131848929e-01 -3.1612337564358306e+00  5.4689025366733734e-01
+   12  1.3324394765894429e-01 -3.5078419702328660e+00  5.7247106736549036e-01
-   13 -3.4865083527509999e-02  6.2163633221569436e-01 -1.2767015747690553e+00
+   13  5.8583900109228662e-02  7.0297195144726221e-01 -1.4106576262128416e+00
-   14  1.4759289180607154e+00 -1.9983903928235117e-01  1.3165181136760309e+00
+   14  1.4811154538749478e+00 -4.2307273997134404e-01  1.5193314258369979e+00
-   15 -1.0859468934837868e+00  5.7512146638833528e-01 -1.9208548742570955e-01
+   15 -1.0960041767237623e+00  6.2507705459227547e-01 -1.9790318879884575e-01
-   16  4.2650302076169417e+00 -3.3898349033764879e+00  1.5150959333645790e+00
+   16  4.9063993377433022e+00 -3.5594426873146578e+00  1.5936706061296859e+00
-   17  1.7075552543987051e+00  4.2197797415562528e+00  6.8658143676544903e-01
+   17  1.7202136962702290e+00  4.4805555958776253e+00  8.6776379895854638e-01
-   18 -2.9282428817784707e+00 -8.1722879256446568e-01 -1.2768017170708874e+00
+   18 -3.0419270606045186e+00 -8.3965741580737929e-01 -1.3483920894511952e+00
-   19 -3.3028429922142437e+00 -1.4969402957853979e+00  6.6796170315879078e-01
+   19 -3.4717725029664961e+00 -1.5698255768701301e+00  7.3711675437913382e-01
-   20  8.2458362952654385e-01  8.3101411589898766e-01 -1.1162304568819137e+00
+   20  8.2737286375422359e-01  7.8345209522539283e-01 -1.1127312014225026e+00
-   21  4.1973022930400949e+00  3.2131020492334490e+00  9.9992489898285064e-01
+   21  4.6260148102967378e+00  3.6395301181010957e+00  1.0938168857714456e+00
-   22 -2.1782086247662638e-01 -1.8782889044649795e+00 -3.3002646429455057e-01
+   22 -2.6365252067707040e-01 -1.9873742030106365e+00 -3.3098269579777773e-01
-   23  1.3378055708885839e+00  2.8417725691838442e+00 -3.3299911840808853e+00
+   23  1.5597934707930348e+00  3.1541438064872769e+00 -3.6203823962121953e+00
-   24  2.3314022784432149e+00  2.1821654533604953e+00  1.6556156861679943e+00
+   24  2.4727270592891419e+00  2.1913204994493483e+00  1.7177018340794246e+00
-   25  1.4357165303696771e+00  4.2664400867737490e-01 -9.4597021021657834e-01
+   25  1.4960812556525822e+00  4.6175724908732491e-01 -9.8118175765415427e-01
-   26 -1.7463565218649646e+00 -4.0460118685059721e+00  4.3667870871022822e+00
+   26 -2.0772200044772369e+00 -4.6522349333382076e+00  4.8160935768516975e+00
-   27  4.1107143320055650e-01 -1.1331997756369530e+00 -7.2860925822132971e-01
+   27  4.9566614405043885e-01 -1.0495602573442182e+00 -7.1131628831198590e-01
-   28 -4.1072299435514803e-01  9.1485902771452987e-01  1.3319976358714796e+00
+   28 -3.5217104579348057e-01  8.9427626626089340e-01  1.3716365962495725e+00
-   29  1.1026069599653305e+00  2.0767178601615672e+00 -1.4719919616790900e-01
+   29  1.1451243738963464e+00  2.2120108290119522e+00 -1.7722503796478367e-01
-   30 -9.3823645826167124e-01 -1.0624295742838414e+00 -1.6161620718496021e+00
+   30 -1.0364532175666108e+00 -1.1392089954246218e+00 -1.7196347450675755e+00
-   31 -1.4173053658599111e-01 -2.3849422802844553e+00  1.0354387068087780e+00
+   31 -1.0939966656230753e-01 -2.4511423539380761e+00  1.0840435685265570e+00
-   32 -4.4420042227902661e+00 -2.5687039748959393e+00 -1.1783697183074275e+00
+   32 -4.7958192808634355e+00 -2.9157409225019530e+00 -1.3848720774055419e+00
 ...

unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:21 202
+date_generated: Tue Sep 15 09:44:22 202
 epsilon: 7.5e-12
 prerequisites: ! |
   pair eam/fs
@@ -50,41 +50,41 @@ init_forces: ! |2
    30 -2.3924536059675400e+01 -2.6294734320753790e+01 -3.9690770192486177e+01
    31 -2.4704253734659591e+00 -5.6516273903225319e+01  2.5013410902965866e+01
    32 -1.1056658903666084e+02 -6.7209662311916517e+01 -3.1944424716035719e+01
-run_vdwl: 40769.6664263018
+run_vdwl: -2496.65480914656
 run_coul: 0
 run_stress: ! |2-
-   4.7822449917559134e+04  3.8552602066321786e+04  1.0546475946402676e+05 -4.7097209744559623e+03 -1.9235871974749352e+04  2.4588761490847905e+03
+   2.3031173686359612e+03  2.1155351475115854e+03  2.0198681219493476e+03  1.3623771207922428e+02 -4.9117004849463832e+01  7.9864065254956884e+00
 run_forces: ! |2
-    1 -1.9097605102340876e+04  2.7546194107359679e+03  8.3909985474393779e+03
+    1  3.2571820842868540e+01  6.4564472909827458e+01 -2.1805579963844424e+00
-    2 -3.5418672604851145e+03  1.1917117809026861e+03  2.9638609715427833e+03
+    2 -1.2850620596514712e+01 -5.4529147804065360e+01  1.8195427793023548e+01
-    3  1.4645939207616050e+03  1.8470227268076071e+03  9.0546066503789025e+03
+    3 -2.4899975102996386e+01  1.0502420071554535e+02 -2.3393921432737876e+01
-    4  1.5171875398835630e+02  2.3348543217680691e+00  8.5754083947283647e+01
+    4  5.4197475045289050e+00 -1.9041878273798041e+00 -3.0718286109266266e+01
-    5  1.5255670556575809e+04 -9.9590105126576509e+03 -1.0489498857223583e+04
+    5  2.2858783485996106e+01  1.3814304249999100e+02  2.7815643186768863e+01
-    6  2.7818209314372571e+03 -8.6014157651658352e+03 -1.2889694687248734e+03
+    6  3.3020705341923559e+01  4.7346477722622730e+01  3.5811723521401995e-01
-    7 -8.8128660207679713e+03  1.1138472916663044e+04 -2.0399367408221206e+04
+    7 -5.3186173256699178e+01  7.9184104921676592e+01  3.2120872879859879e+00
-    8  3.5529460324478478e+03  5.5566000158231727e+03 -1.8769853546434602e+04
+    8 -3.3819329845408610e+01 -3.1906204250613413e+01  3.1219098218781959e+01
-    9  4.8136177248634124e+02 -1.1761544007856508e+03 -2.7017533689434504e+02
+    9 -1.6086714153034208e+01 -5.6176815823080503e+01 -3.9828269524078436e+01
-   10  1.6535310540000421e+02  1.3432168572002630e+02  1.1963005448873372e+02
+   10 -2.3273240092055929e+01 -8.6214111375032672e+01 -9.7225360308965037e+01
-   11 -1.5594213178911821e+02  1.2778619884218517e+02  1.4189480288863157e+01
+   11 -3.7816675788116811e+01 -8.9231662911312540e+01  5.7578476935799621e+01
-   12  7.3411513010215776e+02  1.4480425185203373e+02 -4.6079278035525209e+02
+   12  3.0856986318812885e+00 -8.0975333083054522e+01  1.3207170299853335e+01
-   13 -6.0663163395445554e+02 -4.8726527419798191e+02  7.3735693469165005e+02
+   13  1.3702508573345376e+00  1.6225687847545554e+01 -3.2556257720122098e+01
-   14 -4.5176376406929248e+03  6.1391055620710958e+03 -4.1085739464471732e+02
+   14  3.4161705243252797e+01 -9.7969884741449818e+00  3.5082043056771475e+01
-   15  1.1925775244418553e+03  1.1292242217643995e+03 -1.5125109545593780e+03
+   15 -2.5275717394638498e+01  1.4428352491679195e+01 -4.5628717421968359e+00
-   16 -7.2703161457282818e+01  8.3339390002660116e+02  1.9248938430088270e+02
+   16  1.1327897511754696e+02 -8.2122546962557806e+01  3.6764980531755675e+01
-   17 -1.7348561999524920e+03 -7.2757358517490627e+02 -3.8426231743638226e+02
+   17  3.9679974943078840e+01  1.0338584932956742e+02  2.0061477235656774e+01
-   18  4.1035400691422149e+02  6.4564583234883332e+02 -1.4428957831119492e+03
+   18 -7.0177537808807003e+01 -1.9363155430964056e+01 -3.1116913560967106e+01
-   19  1.9940148697028285e+03 -1.7448505231999184e+03  1.0608439981184874e+03
+   19 -8.0098564293756880e+01 -3.6218855580268176e+01  1.7009221616051786e+01
-   20 -1.2838394344544719e+02 -8.5097194257359575e+01 -4.9610165903646248e+01
+   20  1.9076369898542829e+01  1.8057163700786500e+01 -2.5658161986033857e+01
-   21  3.8616135702957799e+01  1.0718282306569954e+01 -1.3278179744237363e+02
+   21  1.0678283938612479e+02  8.4022934877580440e+01  2.5248530407182631e+01
-   22 -2.4718543372784740e+01 -6.0165634334582258e+01 -7.0468964014221868e+01
+   22 -6.0868751844758631e+00 -4.5850531809441222e+01 -7.6282845791248119e+00
-   23  9.0747440529575016e+01  8.5311078702804366e+02 -6.4721686266288384e+02
+   23  3.6040978056239744e+01  7.2820968679513342e+01 -8.3539510493759352e+01
-   24 -7.7063686156537779e+03 -9.4345142528368035e+02  1.9053020187898852e+04
+   24  5.7056803223005502e+01  5.0533733448004192e+01  3.9630743790206864e+01
-   25  1.1857089833982548e+03 -1.5931029976787677e+03  6.4196001788861088e+02
+   25  3.4515575576493816e+01  1.0657358165653907e+01 -2.2635372128143057e+01
-   26  1.2336392110886525e+03 -5.8839681071745563e+03 -1.3144430058576259e+04
+   26 -4.7973060166543547e+01 -1.0742327881604575e+02  1.1117370266838988e+02
-   27 -1.5957637891150082e+03  3.9143843166375348e+02  1.1708001522772015e+03
+   27  1.1452773088205037e+01 -2.4180697169794875e+01 -1.6407214808730604e+01
-   28  8.2009942698864488e+03 -4.3380266610719063e+03  3.2623123387196545e+04
+   28 -8.1077036388585810e+00  2.0620415596267065e+01  3.1640150014059049e+01
-   29  3.1967940813545983e+03  2.8352472875148283e+03  1.8573222150564936e+04
+   29  2.6413243946213541e+01  5.1042610869194839e+01 -4.0866120602412455e+00
-   30  5.4696070166385871e+03  4.6916524743136716e+02 -2.5807628896134262e+04
+   30 -2.3924926108542316e+01 -2.6288718680413279e+01 -3.9678812806142645e+01
-   31  5.3597116724412365e+02 -5.7446986383631292e+02  7.3443567691357464e+02
+   31 -2.5196925544356281e+00 -5.6542809722040715e+01  2.5009669024617558e+01
-   32 -1.4126086707422229e+02 -3.0171449004869864e+01 -1.3497108559673748e+02
+   32 -1.1068943915835271e+02 -6.7332328055245668e+01 -3.1990132045225433e+01
 ...

unittest/force-styles/tests/atomic-pair-eam_real.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:21 202
+date_generated: Tue Sep 15 09:44:22 202
 epsilon: 5e-12
 prerequisites: ! |
   pair eam
@@ -51,41 +51,41 @@ init_forces: ! |2
    30 -7.2869896720070074e+01  2.8621045994576787e+02 -7.7726624384065360e+01
    31 -1.0966168562269873e+02  4.7983060114616165e+01  2.2592123146266928e+02
    32  1.1016957264107174e+02 -8.2701371521245974e+01 -8.3482985240425492e+01
-run_vdwl: 36279.0101522507
+run_vdwl: -8499.63392113313
 run_coul: 0
-run_stress: ! |2-
+run_stress: ! |-
-   6.8617284985816106e+04  5.8840338251294685e+04  4.9173412724151516e+04 -8.7320720548069312e+03 -1.4804674260124837e+04  1.4286081929041897e+04
+  -9.0505794012029874e+03 -1.0710658449701059e+04 -9.5327589626093231e+03  4.4723194233718323e+02  2.5525028652344783e+01  2.7889354001643403e+02
 run_forces: ! |2
-    1 -1.8801881199148458e+04 -2.2952295535469352e+03  7.7538322152247383e+03
+    1  8.9181493585528116e+01  7.4117765098455848e+01 -7.5600659996080566e+01
-    2 -4.1204309984197334e+03  3.9974180085520161e+03  4.3473920721632112e+03
+    2  3.5504007708258285e+01  1.2395985493188439e+02  3.6243818449130380e+01
-    3 -5.3203316436748594e+02 -2.0904013776411184e+03 -2.1889617008631431e+03
+    3  2.2253459706761106e+01 -3.0317376449423625e+02 -2.0882708187945472e+01
-    4  4.2748949639633173e+02 -9.0574308491181478e+02 -3.1452289507637914e+02
+    4 -5.7837267461257376e+01 -1.2016560222021364e+02 -1.3585360042999787e+02
-    5  9.6209046948317446e+03 -8.2581113904264603e+03 -1.0446350545429854e+04
+    5 -6.5790980281186037e+01  1.7674880032412040e+02 -3.7139959463496005e+01
-    6  8.9357703719184319e+03 -2.1627075238994184e+03 -2.7910760895156991e+03
+    6  4.7442314036159647e+00  1.1969071216631691e+02 -1.3612255539195237e+01
-    7 -1.6771483557857369e+04  1.6311574435610341e+04  2.9013646076183682e+03
+    7 -2.2439921981442854e+01  8.1424499125082036e+01  7.4405667127915095e+01
-    8  4.9281165530365621e+02 -1.9418868071714874e+03 -1.6251488823913426e+03
+    8  1.7302172336293147e+01 -1.2210695328947413e+02 -1.4391658640168856e+02
-    9 -5.8575452704640873e+02  6.4867039915368377e+02 -1.1994332775825942e+03
+    9 -1.3493564056733933e+02 -8.6449795959426410e+01 -9.0870671611458121e+01
-   10 -7.5002177028345614e+00  1.3371970267937689e+02  1.7086029496424061e+02
+   10 -4.1472909083960104e+01  8.5363874611644903e+01 -8.9664340998876526e+01
-   11 -7.4112330774615361e+02  4.9496307880222332e+02 -2.7399350083368324e+02
+   11  8.1970691805861975e+00 -2.6124787268827475e+02  1.5484618662330888e+02
-   12  9.4442081296443791e+02  5.5726294596565708e+02 -4.7445042822601414e+02
+   12 -1.0299712371160859e+02 -9.5182904370617919e+01  1.0818729012565038e+02
-   13 -2.9823453070252062e+03 -1.1243383556731740e+03  2.0393260589681911e+03
+   13  1.0316223479666986e+02 -8.8402126601426176e+01 -6.1616519032366988e+00
-   14  1.4690379110332547e+03  6.8718012562597742e+03  7.4104265907921035e+02
+   14 -6.2992364020111701e+01  1.7947646260581158e+02  5.7590134363666778e+01
-   15  2.9352021540988142e+02 -6.8464019908234192e+01 -1.5697867591334168e+03
+   15  4.2789673620527653e+00  1.3625119475329782e+02 -2.2865741173238334e+02
-   16 -1.1187452835505010e+03 -5.0942719099583314e+02  6.1184598184253332e+02
+   16  1.3484241992375871e+02 -5.2133721761864336e+01  6.8832151659618120e+01
-   17 -1.7474509810876184e+03 -6.0457148035538985e+03 -1.6485264046696857e+03
+   17  6.3552670260663930e+01  1.1349251249511239e+02  6.7062763432674402e+01
-   18  4.4607104164218839e+02  3.4893057128797358e+02 -1.0683802675857785e+03
+   18 -3.4160192448448946e+01 -4.0058193525461121e+01 -3.7035088818831817e+01
-   19  2.6846560299595858e+03 -1.9604404111237598e+03  7.5179155996229490e+00
+   19  3.4151012336087774e+01 -2.8234873032154206e+02  1.1502139136993751e+01
-   20  3.1467440677839100e+01 -1.9394341540596773e+02 -1.5452870297451892e+02
+   20 -8.4429795069155304e+01 -1.1234690713845150e+02  1.2127204891217914e+02
-   21 -4.8572604737843825e+01 -5.2368368433832586e+01  5.2006926244005250e+01
+   21 -3.1116054664800796e+01  2.4470255852116972e+02  6.2302333283627725e+01
-   22 -3.1057917866565498e+02 -3.6203364410569316e+02 -1.9818927476283139e+02
+   22 -8.1125389338242684e+00 -2.8294233716657050e+02  8.7686967195184895e+00
-   23 -3.2519516257161484e+02  1.7981634008567814e+03 -1.0689607287024155e+03
+   23  4.9145179958297966e+01 -2.2599978277214525e+01 -1.1685674410494640e+02
-   24  3.7024818762006720e+02 -1.0714406761271687e+03 -4.7575775136767851e+02
+   24  1.3933797756566020e+02 -8.8998440962988582e+01  1.6773113853318230e+02
-   25  1.5037085122622909e+03  6.9844106766958512e+03  3.2093828527254800e+03
+   25  1.9473997782227215e+02  1.6285198139119129e+02 -7.3357308528016176e+01
-   26  1.3948771623560078e+04 -1.2357848450183492e+04 -1.9266918517779883e+04
+   26 -7.1244747524647366e+01 -1.7775723762156744e+01  1.2295332984918392e+02
-   27 -2.3736463612226107e+03  1.7097162179598649e+03  9.9541308990792004e+02
+   27 -6.8405861813729643e+01 -1.9983927193638254e+02 -1.5649352966281651e+02
-   28  8.2302550220349567e+03 -1.5285255401371560e+03  1.6767520845541123e+04
+   28  1.1386449403331237e+02  1.5288111033473280e+02  1.0711344911207628e+02
-   29  1.2644427071474988e+03  3.0966783186225189e+03  1.2562218506756606e+03
+   29 -1.5589095737875238e+02  2.7334995635119134e+02 -7.3713509299717632e+00
-   30 -6.1186918063634471e+02  3.2678985634374203e+02  3.1389427530948551e+03
+   30 -7.2844115618518089e+01  2.8628454877870684e+02 -7.7785434951246415e+01
-   31  3.6223572246865859e+02 -3.9937104153443727e+02  7.4861364047401298e+02
+   31 -1.0970292619122833e+02  4.7953049036282430e+01  2.2592160548062182e+02
-   32  5.2799586554932908e+01  4.7896785990086244e+01  2.3701962771751898e+01
+   32  1.1011602877019264e+02 -8.2776556048699192e+01 -8.3473449549160065e+01
 ...

unittest/force-styles/tests/atomic-pair-edip.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Fri Aug  7 16:11:57 202
+date_generated: Tue Sep 15 09:44:22 202
 epsilon: 2e-14
 prerequisites: ! |
   pair edip

unittest/force-styles/tests/atomic-pair-eim.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:22 202
+date_generated: Tue Sep 15 09:44:22 202
 epsilon: 1e-11
 prerequisites: ! |
   pair eim
@@ -50,41 +50,41 @@ init_forces: ! |2
    30 -4.4268691057672088e-01  1.8614184084637593e+00 -3.0635131466682086e+00
    31  3.1796191004214864e+00 -2.9038638862283421e+00  1.3534160908852291e+01
    32 -1.5023162437974118e+01 -1.0281185077172976e+00  1.4167924044403386e+00
-run_vdwl: 122.202735196696
+run_vdwl: 156.543907523153
 run_coul: 0
 run_stress: ! |2-
-   3.4380556379381511e+02  3.4108042955292865e+02  3.6400846317693936e+02  4.9614126800758174e-01 -9.9439839758416682e+00 -1.1841677419289216e+01
+   3.9785327522503184e+02  3.9895469050745766e+02  4.2324893277634811e+02  1.1324454072042596e+00 -1.0273666048004785e+01 -1.2969144723625490e+01
 run_forces: ! |2
-    1  6.0857607918334917e+00  2.1218203466742889e+00  2.6856606282317652e+00
+    1  7.9770908685557238e+00  3.1263300438461248e+00  3.4298306629489352e+00
-    2 -4.1577550735915674e+00 -5.7865744963177157e-01  1.1523121453859590e+01
+    2 -4.5981402288021949e+00 -1.8240547079225344e-01  1.2821780779427138e+01
-    3 -7.8053297493962726e+00  1.1887214267198683e+01 -3.2460992289834332e+00
+    3 -1.1058455694457628e+01  1.6920750764628039e+01 -4.2883307666893185e+00
-    4  8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00
+    4  9.3228785785100676e+00 -1.2765736619920528e+01 -7.6378488510350104e+00
-    5 -5.9977109572586702e+00  5.0829170695584294e+00  4.3252899456557543e+00
+    5 -8.7717517521930546e+00  6.8708334356754959e+00  5.7661388984023052e+00
-    6 -1.1774871337125217e+00 -1.2770796219367506e+00  7.4518654076934867e+00
+    6 -1.9723436585046707e+00 -1.4676891696652483e+00  8.3745768534950926e+00
-    7 -2.8549810374112694e-01  8.2282626857675218e+00 -6.4305323521837856e+00
+    7 -2.1751047816181259e+00  1.0686284055133276e+01 -8.9602611062623279e+00
-    8 -2.7659955642929752e+00 -1.3971135305951176e+01 -7.8342515967184339e+00
+    8 -2.8721942770681776e+00 -1.6737458721292807e+01 -8.1480386494636541e+00
-    9  2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00
+    9  3.4184829314194909e+00 -2.2433510744562818e-01 -9.0079910760629911e+00
-   10 -3.3257144845831861e+00 -5.8510594418036477e-01 -9.2686733430468120e+00
+   10 -4.8319622283505490e+00 -1.3639853492797738e+00 -1.3124330569508336e+01
-   11 -8.3892766023939860e+00 -3.0246878402629132e+00 -2.9027093347714379e+00
+   11 -1.0950198962021313e+01 -5.0788871686341110e+00 -2.5864664170496283e+00
-   12  8.4999192896356810e+00  2.4240920506421961e+00 -4.3101637900279632e+00
+   12  1.1233713336459465e+01  1.3977065246458587e+00 -6.2565049222114544e+00
-   13  9.0226620749142450e-01  1.0044404705860035e+00 -9.4069063946105551e+00
+   13  1.5760002345996491e+00  1.9116697062578412e+00 -1.1867001788972432e+01
-   14  2.1079055275251330e+00 -5.3042488908894585e+00  1.3182185305943696e+01
+   14  3.3641133388952702e+00 -9.1937759675270669e+00  1.7004771700949902e+01
-   15 -1.0208202060412843e+00  4.1422863614573080e+00 -9.0440067304128231e+00
+   15 -2.5835324436682519e+00  5.3321170248389276e+00 -1.0184854760698338e+01
-   16  4.0045475207907701e+00 -1.6120893712409301e-01 -4.7527492142657453e+00
+   16  9.6997621371687952e+00 -1.5440938818861500e+00 -6.6462697652263643e+00
-   17  7.9617411834294964e+00  5.6302197041026689e+00  2.0734601036697562e+00
+   17  1.0437058529383513e+01  8.1236011923281044e+00  3.9816473111608621e+00
-   18 -1.5811894747868804e+01 -5.7642264133192471e+00 -7.6690034686865598e+00
+   18 -1.8747496811817019e+01 -6.6495428181472249e+00 -1.0168991828169643e+01
-   19 -6.9307071966841525e+00 -1.4663516993961514e+01  1.0223899016280067e+00
+   19 -8.3413033313900335e+00 -1.7152615979901213e+01  1.1265270137056755e+00
-   20  1.0207174804826836e+01 -6.3154531879982176e+00  5.0243823168161867e+00
+   20  1.1666811935973637e+01 -6.7788726903708127e+00  5.1630846848771714e+00
-   21  1.3382393279924647e+00  9.1670844574857036e+00  4.6483601255583356e+00
+   21  3.7911697402069993e+00  1.2850488581455391e+01  7.5762468691380898e+00
-   22  1.0600019847250368e+00 -1.5642060404695211e+01 -1.0267971561794753e+00
+   22  1.5172187070013729e-01 -1.8346236349383886e+01 -3.4433235413200353e-01
-   23  5.9734107032207051e-01  1.0202156536638823e+01 -1.1235706443984697e+00
+   23  2.9367551963087539e+00  1.4785185581872371e+01 -3.6116402045049671e+00
-   24  8.2900528878653095e+00 -2.5851699687669250e+00  7.4423513246948509e+00
+   24  1.1663753077645714e+01 -2.4858818813513412e+00  8.7898945146238265e+00
-   25  1.7486205632839102e+01  6.2967785926326680e+00  2.4007943747602485e+00
+   25  2.0488011827749862e+01  7.3088221098894399e+00  3.2550190497327707e+00
-   26 -4.5801163729457857e+00 -1.3117973025687979e+00  1.8620718510196819e+00
+   26 -8.1421255051338672e+00 -4.8467061313644493e+00  7.4804751347983389e+00
-   27 -1.0168776045802588e+00  5.7619619612797357e-01  4.0239087026639924e+00
+   27 -8.4032933275332400e-01  2.6988984837613192e+00  4.1292255325764335e+00
-   28 -9.5036762856329151e+00  4.7848406477520644e+00  2.8493906400405771e+00
+   28 -8.6995438299892029e+00  4.9802675385607555e+00  2.1609082232123948e+00
-   29 -1.3627559888275171e+00  7.3299392964025669e+00 -9.1918490541258902e-01
+   29 -9.3495796316717272e-01  9.8347960818160072e+00 -1.1817559166977358e-01
-   30  7.3706368544374035e-01  3.7909839787461745e+00 -2.0812605330187393e+00
+   30 -4.2719921028107649e-01  1.8858294901816268e+00 -3.0511634200808597e+00
-   31  2.5225616441946235e+00 -1.6842946688758833e+00  1.1333524346595516e+01
+   31  3.1690334422304449e+00 -2.8911767107427706e+00  1.3510558335525166e+01
-   32 -8.4661754089193586e+00  1.4669428094812473e+00  2.6279654608994747e+00
+   32 -1.4949717034591869e+01 -1.0041805971853250e+00  1.4315165071629787e+00
 ...

unittest/force-styles/tests/atomic-pair-gauss.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Aug 2020
+lammps_version: 24 Aug 2020
-date_generated: Wed Aug 26 15:18:04 202
+date_generated: Tue Sep 15 09:44:22 202
 epsilon: 5e-12
 prerequisites: ! |
   pair gauss
@@ -16,75 +16,75 @@ natoms: 32
 init_vdwl: -0.563282655796335
 init_coul: 0
 init_stress: ! |-
-  -7.1147683670454420e-01 -6.1895022673299749e-01 -7.1191426374517874e-01 -1.3771409096139881e-03  8.9168242763715066e-05 -4.5069108788045121e-03
+  -7.1147683670454420e-01 -6.1895022673299749e-01 -7.1191426374517874e-01 -1.3771409096140666e-03  8.9168242763744339e-05 -4.5069108788046326e-03
 init_forces: ! |2
-    1 -3.6975091363322197e-03 -8.9166609180134377e-03  3.8707370816502317e-03
+    1 -3.6975091363322214e-03 -8.9166609180134412e-03  3.8707370816502321e-03
-    2  6.7664258073144642e-04  3.0285805489280921e-03  5.8246816035877568e-05
+    2  6.7664258073144663e-04  3.0285805489280917e-03  5.8246816035878157e-05
-    3  7.5183749069060923e-04 -5.9597015320580152e-03  2.9037917992728402e-04
+    3  7.5183749069060966e-04 -5.9597015320580170e-03  2.9037917992728271e-04
-    4 -1.0475839410519602e-03 -1.4148792698487741e-03 -1.2416950669482958e-03
+    4 -1.0475839410519602e-03 -1.4148792698487746e-03 -1.2416950669482958e-03
-    5  3.4659191685813421e-03 -1.0592557038465261e-02  1.7167649635640306e-03
+    5  3.4659191685813421e-03 -1.0592557038465265e-02  1.7167649635640315e-03
-    6 -2.0475405635241796e-03 -8.6989207608955711e-03  1.3418888653935538e-03
+    6 -2.0475405635241787e-03 -8.6989207608955711e-03  1.3418888653935538e-03
-    7 -1.2552853754846285e-03 -8.3218226106267883e-03 -6.0990521648894716e-03
+    7 -1.2552853754846287e-03 -8.3218226106267883e-03 -6.0990521648894716e-03
-    8  1.0360368053013332e-03 -8.3883339491666240e-04 -2.6138068672443950e-03
+    8  1.0360368053013323e-03 -8.3883339491666240e-04 -2.6138068672443941e-03
-    9  4.1082937587654349e-03  1.0388903548678087e-02  2.8242797697012609e-03
+    9  4.1082937587654331e-03  1.0388903548678087e-02  2.8242797697012626e-03
-   10  3.0365914074665344e-03 -2.2252705767044950e-03  5.4269465575813216e-03
+   10  3.0365914074665309e-03 -2.2252705767044959e-03  5.4269465575813268e-03
    11  1.3004025353227297e-03  1.5457051866805356e-02 -7.3429974982901578e-03
-   12  5.1312746351524271e-03  5.6154154320436234e-03 -6.1242911513773998e-03
+   12  5.1312746351524271e-03  5.6154154320436226e-03 -6.1242911513774024e-03
-   13 -4.1183232509029929e-03  9.4869050937663110e-03  1.7031346395223349e-03
+   13 -4.1183232509029938e-03  9.4869050937663145e-03  1.7031346395223351e-03
-   14 -1.3984473074106509e-03  2.3954677961721006e-03  6.8820150454989418e-05
+   14 -1.3984473074106509e-03  2.3954677961721014e-03  6.8820150454988754e-05
-   15  5.8013186047801459e-04  1.3665809850244893e-03 -2.9667523828888907e-03
+   15  5.8013186047801448e-04  1.3665809850244889e-03 -2.9667523828888907e-03
-   16 -5.5149323840025799e-03  3.9231523520377376e-03 -5.7838177614615953e-03
+   16 -5.5149323840025834e-03  3.9231523520377384e-03 -5.7838177614615953e-03
-   17 -1.0517085303787545e-03 -1.0325998256457721e-02 -2.9330828348634970e-03
+   17 -1.0517085303787547e-03 -1.0325998256457721e-02 -2.9330828348634970e-03
-   18  6.7213123017888297e-04 -1.3325061791941048e-04  9.7378305919517734e-05
+   18  6.7213123017888297e-04 -1.3325061791941048e-04  9.7378305919517625e-05
-   19  1.7419961411847631e-03 -3.0438907880170718e-03 -2.9361186595039862e-04
+   19  1.7419961411847635e-03 -3.0438907880170705e-03 -2.9361186595039981e-04
    20 -1.5166405967847016e-03 -1.6318347020119605e-03  2.0888288971545555e-03
-   21 -3.4554749816301331e-04 -1.2317433244469309e-02 -1.9376462742739437e-03
+   21 -3.4554749816301331e-04 -1.2317433244469309e-02 -1.9376462742739442e-03
-   22  1.9679936406251231e-05 -2.8622553443930811e-03  1.0199898126447986e-04
+   22  1.9679936406251191e-05 -2.8622553443930811e-03  1.0199898126447986e-04
-   23 -3.3388836800437929e-03 -5.6041781071079263e-03  6.6830063101126500e-03
+   23 -3.3388836800437929e-03 -5.6041781071079272e-03  6.6830063101126500e-03
-   24  1.0042783549230922e-03 -1.6856423379370820e-03  1.5876572173932921e-03
+   24  1.0042783549230922e-03 -1.6856423379370813e-03  1.5876572173932919e-03
-   25  2.0987440879636924e-03  1.8116243065802462e-03 -4.7113266062051416e-04
+   25  2.0987440879636924e-03  1.8116243065802462e-03 -4.7113266062051427e-04
-   26  2.2100060749557972e-03  3.7067639415198292e-03 -6.6249167381585480e-03
+   26  2.2100060749557972e-03  3.7067639415198296e-03 -6.6249167381585497e-03
-   27  2.8988173789132590e-03  1.1447286743003436e-02  7.5453222446118743e-03
+   27  2.8988173789132590e-03  1.1447286743003438e-02  7.5453222446118743e-03
-   28  1.7361574622116339e-03  1.3810057381998862e-03  8.1905302076125364e-04
+   28  1.7361574622116339e-03  1.3810057381998871e-03  8.1905302076125213e-04
-   29 -2.5747642276920109e-03  2.6563759975225766e-03  3.6250176235475764e-05
+   29 -2.5747642276920109e-03  2.6563759975225761e-03  3.6250176235476184e-05
-   30 -3.9857037525045701e-04  4.3697148126638332e-03 -3.1548156670274658e-04
+   30 -3.9857037525045750e-04  4.3697148126638340e-03 -3.1548156670274744e-04
-   31 -1.4904089957431151e-03  1.3032869676305749e-03  2.4501187901800996e-03
+   31 -1.4904089957431146e-03  1.3032869676305745e-03  2.4501187901800996e-03
-   32 -2.6727950464621665e-03  6.2350133692663928e-03  6.0374728662057706e-03
+   32 -2.6727950464621696e-03  6.2350133692663928e-03  6.0374728662057706e-03
-run_vdwl: -0.563233052239839
+run_vdwl: -0.563277392601751
 run_coul: 0
 run_stress: ! |-
-  -7.1157360661143920e-01 -6.1889049047247346e-01 -7.1192632204343109e-01 -1.3392830636186702e-03  7.5725029369861019e-05 -4.5413100211652135e-03
+  -7.1148627853396940e-01 -6.1894423210414351e-01 -7.1191515574790543e-01 -1.3731992304281122e-03  8.7962523442472685e-05 -4.5100872635451894e-03
 run_forces: ! |2
-    1 -3.6686124252972409e-03 -8.9350327372598876e-03  3.8810577661021793e-03
+    1 -3.6946151887502585e-03 -8.9184773862379385e-03  3.8717556851949114e-03
-    2  6.7979404886000334e-04  3.0233576690327163e-03  4.7456791294909121e-05
+    2  6.7696030416209210e-04  3.0280551406598982e-03  5.7169012144883129e-05
-    3  7.5633049559225857e-04 -5.9439939708244814e-03  2.9942817501032060e-04
+    3  7.5228077904151676e-04 -5.9581197493242134e-03  2.9128250222307353e-04
-    4 -1.0566057629555279e-03 -1.4272832374600697e-03 -1.2465554120747022e-03
+    4 -1.0484874761186288e-03 -1.4161173075930044e-03 -1.2421785613362514e-03
-    5  3.4542187442194961e-03 -1.0591862783855046e-02  1.7040547134995880e-03
+    5  3.4647493525140982e-03 -1.0592460345477860e-02  1.7154840312026264e-03
-    6 -2.0529624833974776e-03 -8.6908158450241454e-03  1.3521175576812769e-03
+    6 -2.0480515233024812e-03 -8.6980426248079203e-03  1.3429526417282395e-03
-    7 -1.2378100828156998e-03 -8.3153295469970030e-03 -6.0641028446522015e-03
+    7 -1.2535351595215297e-03 -8.3211584244285135e-03 -6.0955385544210440e-03
-    8  1.0356610384790247e-03 -8.3942251602866288e-04 -2.6205223928138476e-03
+    8  1.0359953401636941e-03 -8.3889152951949024e-04 -2.6144769411486335e-03
-    9  4.0956197516761146e-03  1.0415492737390893e-02  2.8270546765106733e-03
+    9  4.1070142100750997e-03  1.0391529941599897e-02  2.8245498675518385e-03
-   10  3.0232168440311631e-03 -2.2273991989069713e-03  5.4249070307556147e-03
+   10  3.0352480463850945e-03 -2.2254808930207040e-03  5.4267290170592133e-03
-   11  1.2869492019802285e-03  1.5467748882104244e-02 -7.3455140419333926e-03
+   11  1.2990288905117466e-03  1.5458041509200276e-02 -7.3432852252725521e-03
-   12  5.1024474988293966e-03  5.6045531136680602e-03 -6.1137045116280847e-03
+   12  5.1283777335971717e-03  5.6143315544539473e-03 -6.1232201573757153e-03
-   13 -4.1046942912707886e-03  9.4926542944429732e-03  1.7278248815632109e-03
+   13 -4.1169449960159537e-03  9.4874404140513346e-03  1.7056010894097935e-03
-   14 -1.4068857318857405e-03  2.3698562168476193e-03  7.6075486194014091e-05
+   14 -1.3992950307445348e-03  2.3928902460205880e-03  6.9546920079011231e-05
-   15  5.8330905021635436e-04  1.3702451769552081e-03 -2.9724575746321578e-03
+   15  5.8044921205682991e-04  1.3669457345750632e-03 -2.9673242325533099e-03
-   16 -5.4894080631135459e-03  3.9412646806737620e-03 -5.7807073622216203e-03
+   16 -5.5123812178895417e-03  3.9249717895225291e-03 -5.7834971642953615e-03
-   17 -1.0774240198883002e-03 -1.0330343194922521e-02 -2.9590053895634746e-03
+   17 -1.0542848617734947e-03 -1.0326415457917133e-02 -2.9356601579074051e-03
-   18  6.7606970063029646e-04 -1.3736892386880862e-04  1.0275184877993657e-04
+   18  6.7252619744020384e-04 -1.3366039627639762e-04  9.7916760068144737e-05
-   19  1.7410016436244188e-03 -3.0380040199797218e-03 -2.7388946751269005e-04
+   19  1.7418953605814495e-03 -3.0432961467650086e-03 -2.9163786232830823e-04
-   20 -1.5089015590401564e-03 -1.6333211201424390e-03  2.0862691007254492e-03
+   20 -1.5158667392487380e-03 -1.6319859967430799e-03  2.0885715950876801e-03
-   21 -3.2400255636498478e-04 -1.2320097592577971e-02 -1.9320929956516638e-03
+   21 -3.4338445125575191e-04 -1.2317683896328270e-02 -1.9370785218559288e-03
-   22  1.6985112307787755e-05 -2.8745852779696280e-03  9.5869218592076162e-05
+   22  1.9410998292166067e-05 -2.8634916121819303e-03  1.0138365175570916e-04
-   23 -3.3479692839997952e-03 -5.5977162642779129e-03  6.6458983350256295e-03
+   23 -3.3397816554642410e-03 -5.6035132808260092e-03  6.6792787585094604e-03
-   24  9.9831062174002673e-04 -1.6874402964014573e-03  1.5855571063953778e-03
+   24  1.0036806245278015e-03 -1.6858215562945572e-03  1.5874467384904131e-03
-   25  2.0924859292390380e-03  1.8078584507053310e-03 -4.7094963693244002e-04
+   25  2.0981212296029002e-03  1.8112473972760829e-03 -4.7111492666408348e-04
-   26  2.2052959022549438e-03  3.7218591686479260e-03 -6.6379106152103752e-03
+   26  2.2095387793713110e-03  3.7082733004562252e-03 -6.6261958695378832e-03
-   27  2.8965306485482399e-03  1.1432059569111147e-02  7.5653239310787893e-03
+   27  2.8985817934594517e-03  1.1445735288490789e-02  7.5473070941163012e-03
-   28  1.7376198455564126e-03  1.3763854610550673e-03  8.1538919655569893e-04
+   28  1.7363057776344274e-03  1.3805433349460053e-03  8.1868488804201934e-04
-   29 -2.5676548177329273e-03  2.6497909603554223e-03  1.8339177274955466e-05
+   29 -2.5740541153588055e-03  2.6557123013273873e-03  3.4455863603077852e-05
-   30 -3.9743098824430285e-04  4.3793350248157127e-03 -3.2444856851193303e-04
+   30 -3.9845494707871804e-04  4.3706730911735351e-03 -3.1637494366614687e-04
-   31 -1.4865980596656129e-03  1.3046725700242229e-03  2.4510790237550098e-03
+   31 -1.4900272871341423e-03  1.3034231532838684e-03  2.4502179338835176e-03
-   32 -2.6548859521130881e-03  6.2328825506664104e-03  6.0354067965438648e-03
+   32 -2.6709999797602173e-03  6.2348024067045947e-03  6.0372490682127312e-03
 ...

unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:22 202
+date_generated: Tue Sep 15 09:44:23 202
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/fs
@@ -50,41 +50,41 @@ init_forces: ! |2
    30 -8.7442364632334701e-01 -8.5922993943854902e+00 -3.1671240722317777e+00
    31  3.1880080741982892e+00 -5.0021160844369490e+00 -2.7083467494366831e-01
    32 -1.5986786450380142e+01 -5.5759911113046883e+00 -1.5504124024744577e+00
-run_vdwl: -2.66375379444636
+run_vdwl: 0.669352105052575
 run_coul: 0
 run_stress: ! |2-
-   2.5240789931255762e+02  2.5310341558939220e+02  2.3543185866992556e+02  3.5794743941279328e+00 -6.5594623433970316e+00 -1.2031941810791363e+01
+   2.6541041873586806e+02  2.6644256162479292e+02  2.4793398704069506e+02  5.9903981717659827e+00 -6.6045526000630410e+00 -1.4160943794248436e+01
 run_forces: ! |2
-    1 -7.3526208784876937e-02  4.6276320068176959e+00  1.3126264406665118e+00
+    1 -9.3229246728818882e-02  4.9673054384512847e+00  1.2591800125271964e+00
-    2 -1.5191460382260331e+00 -7.2498061177696114e+00  1.1823934281570776e+00
+    2 -1.5712882490726656e+00 -7.5510352806699625e+00  1.1807377474189060e+00
-    3 -3.2833567945495470e+00  1.5927553463956462e+01 -2.9194944379847763e+00
+    3 -4.2391661910450864e+00  1.9290035832965771e+01 -3.5667149434810357e+00
-    4  1.7820481436204219e+00  1.1974444662187944e+00 -2.4893842934590110e-01
+    4  1.8564945054981579e+00  1.1035150648268628e+00 -2.1866754129397797e-01
-    5  4.7368209750868262e+00  9.9036364584686591e+00  2.1027355832605523e+00
+    5  5.9567841366887722e+00  1.1709662054205069e+01  1.7546797355740575e+00
-    6  2.8161555194400765e+00  1.7961276852999983e+00 -5.7078753323633125e-01
+    6  3.0284906543622450e+00  1.5827618623804345e+00 -8.3522112551985872e-01
-    7 -4.5078427357513151e+00  6.2991186370729713e+00 -8.0377899842111500e-01
+    7 -5.3008735163343577e+00  7.0032666571155078e+00 -9.0197890466783903e-01
-    8 -4.4353940063558506e+00 -9.7188642407974235e-01  6.3230048169341826e+00
+    8 -4.6482788569644118e+00 -1.2524933886127729e+00  6.9095709734040991e+00
-    9  1.3321375236984641e+00 -3.7787257273939892e+00 -2.0434694926966208e+00
+    9  1.3040735871340510e+00 -3.5642048992102100e+00 -2.0667534475373666e+00
-   10 -1.9181848101178929e+00 -1.0676184991243765e+01 -7.1179944803771953e+00
+   10 -3.5083410023729744e+00 -1.2930228165539772e+01 -8.5371963051849953e+00
-   11 -2.4308670067274405e+00 -3.3248447289326091e+00  2.8133415240037296e+00
+   11 -2.6067502037817496e+00 -3.3037719522017839e+00  3.0049753967440878e+00
-   12  2.8237193303412664e+00 -5.9086614687477743e+00 -3.1342585243749416e-01
+   12  3.1330294329015982e+00 -6.9798706106839203e+00 -4.4429846383185584e-01
-   13 -1.6609055329084119e+00  1.1502077740387375e+00 -2.9812284538437752e+00
+   13 -1.5536708889499649e+00  1.5253391985090887e+00 -3.3085220343744384e+00
-   14  4.9864847833340420e+00 -3.1069456640509343e+00  2.6407894626498329e+00
+   14  5.3289889366992167e+00 -4.0717166315562405e+00  3.7249927679152983e+00
-   15 -2.3096659810862570e+00 -7.1889956555863266e-01  2.4005929790782683e+00
+   15 -2.3658082493887069e+00 -6.8746635212013441e-01  2.5334337175407442e+00
-   16  6.3388015605019676e+00 -5.9323183163022204e+00  2.5107086541588584e+00
+   16  8.0496233542823941e+00 -6.7781688824526087e+00  2.8141446774232248e+00
-   17  3.0224684980801002e+00  8.7577289282650828e+00 -7.8693201428206749e-01
+   17  3.4569034940410632e+00  9.8153873687314110e+00 -7.0461943097149038e-01
-   18 -4.6063549496955716e+00 -4.8952117895160330e-01 -1.7876069960758847e+00
+   18 -4.8258666981288343e+00 -4.4655093498639048e-01 -1.8624361695397951e+00
-   19 -7.6082515836661804e+00  1.7464009236580180e+00  1.7708127739610868e+00
+   19 -8.3503076626910211e+00  1.7177572838375239e+00  2.1371975036587791e+00
-   20  3.2358845256701860e+00  2.8607356592741970e+00 -4.0297737600168642e+00
+   20  3.2994877451206053e+00  2.8422235827548015e+00 -4.1214533278838914e+00
-   21  1.1010164765387213e+01  3.2330607311408555e+00  4.0042019178611621e-01
+   21  1.2884079592431274e+01  4.5277454441858049e+00  3.0590642298598097e-01
-   22  4.4781828869438857e-02  6.0719403319623344e-01 -5.5908241440452000e-01
+   22 -2.5266820634339783e-04  5.3949765100032665e-01 -5.7239112239455903e-01
-   23  3.5594522651794591e+00  8.5069620665211403e+00 -5.6129085441684339e+00
+   23  4.8100036911725974e+00  1.0567464692159545e+01 -6.0273184289658532e+00
-   24  1.3556306526283137e+00  4.1895383567136788e+00  8.5123633213127070e-01
+   24  1.5435347290494312e+00  4.2873737178397624e+00  9.4586764343865048e-01
-   25 -4.7747651793878743e-01 -1.0333245427318232e+00 -7.2474339551019717e-01
+   25 -5.1959668388628810e-01 -1.0509635356541467e+00 -7.8052654566208612e-01
-   26 -3.6774542022592964e+00 -9.7618611587187978e+00  8.5271212642003018e+00
+   26 -4.8684235685964916e+00 -1.2754410056317294e+01  1.0544415924463886e+01
-   27  3.4544370855467634e+00 -1.0186800522859873e+00 -2.8836655978984127e-01
+   27  3.8503266913828842e+00 -9.8505147145647087e-01 -2.3610017163980102e-01
-   28 -4.4586745068280216e+00  1.3021742871288211e-01  2.1159918887153317e+00
+   28 -4.5436204320865139e+00  2.3030036679871912e-02  2.3270999675191941e+00
-   29  4.0230480986379309e+00 -9.9978144037769612e-02 -2.3050698755072571e-01
+   29  4.1658618146103032e+00  2.0013729964932260e-02 -2.7898015670172888e-01
-   30 -6.1379468567831041e-01 -7.9222717952796513e+00 -2.6496750288296882e+00
+   30 -8.7108483787568580e-01 -8.5865605268375749e+00 -3.1592086269263318e+00
-   31  2.6518561367509244e+00 -4.5192458764555550e+00 -2.0974012823704041e-01
+   31  3.1759987103168621e+00 -4.9958059621308744e+00 -2.7028793394462020e-01
-   32 -1.3592996132199600e+01 -4.4204028668149364e+00 -1.0733218324946607e+00
+   32 -1.5977122119581539e+01 -5.5840809651778560e+00 -1.5495278100925964e+00
 ...

unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:22 202
+date_generated: Tue Sep 15 09:44:23 202
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/fs
@@ -50,41 +50,41 @@ init_forces: ! |2
    30 -2.0584055270338175e+00 -5.2207163606526530e+00 -4.6304543222177532e+00
    31  1.2014109675977875e+00 -6.5554529419137078e+00  2.1453874832093329e+00
    32 -1.5986786450380142e+01 -5.5759911113046883e+00 -1.5504124024744577e+00
-run_vdwl: 11.4858562707976
+run_vdwl: 15.6055369596825
 run_coul: 0
 run_stress: ! |2-
-   3.0206281119895192e+02  2.9839150289953903e+02  2.7908748751032857e+02  5.2322850515137054e+00 -4.4239479114146283e+00 -8.4608706993722507e+00
+   3.1739734448741643e+02  3.1467775824072135e+02  2.9494960877836593e+02  8.0575431550134713e+00 -4.6069278562709943e+00 -1.1484582135772436e+01
 run_forces: ! |2
-    1 -1.1849858890514021e-01  4.7242432545697088e+00  1.3265451237218602e+00
+    1 -9.3675363156649233e-02  4.9683156446820016e+00  1.2592861803639455e+00
-    2 -1.3250768345508559e+00 -5.3511603765145770e+00  2.1410052830224986e+00
+    2 -1.4455054034808144e+00 -5.9189881901789407e+00  2.3627598062298469e+00
-    3 -2.2700257027423225e+00  1.1882640655984687e+01 -2.6893578040536417e+00
+    3 -3.6335550819980176e+00  1.6640731043969986e+01 -3.7672515177668968e+00
-    4  9.2467426254256924e-01  4.7472136350787353e-01 -1.9054352365531899e+00
+    4  1.2975570285945408e+00  1.8327857642749620e-01 -1.9193696255475197e+00
-    5  4.7363491800017670e+00  9.8438006258188651e+00  1.9732492208585084e+00
+    5  5.9568697856339030e+00  1.1708970783386933e+01  1.7532839586937630e+00
-    6  2.7680034258340784e+00  1.8171614620504244e+00 -3.6035747489478603e-01
+    6  3.0278141744951594e+00  1.5830589911529696e+00 -8.3284968452150776e-01
-    7 -4.4919044715564649e+00  6.3872035608307183e+00 -8.2274250075750177e-01
+    7 -5.3006954485929567e+00  7.0042396399556131e+00 -9.0219807922867623e-01
-    8 -4.2041699436029045e+00 -2.4646139599222829e+00  4.0605229910239533e+00
+    8 -4.6631123965561505e+00 -2.9969007459425017e+00  4.9927024944694711e+00
-    9  1.4629904265694940e+00 -3.8814409140350206e+00 -2.0274374837861129e+00
+    9  1.3054237880899120e+00 -3.5652680276676558e+00 -2.0665850391465463e+00
-   10 -1.8917309349531379e+00 -1.0478812541228589e+01 -6.7381196596711090e+00
+   10 -3.5080353283325909e+00 -1.2927486696846113e+01 -8.5320931579561456e+00
-   11 -2.4118490286273033e+00 -3.3214814331743030e+00  2.7677127410903135e+00
+   11 -2.6065651041333546e+00 -3.3037337663667405e+00  3.0044925662679787e+00
-   12  3.0519151897635446e+00 -5.7757394077502502e+00 -3.0038765160829517e-01
+   12  3.1357316657204075e+00 -6.9783223880208380e+00 -4.4416054549053680e-01
-   13 -1.7057375614102981e+00  1.0854340974897752e+00 -2.8355940344663870e+00
+   13 -1.5542135347805459e+00  1.5243799219500502e+00 -3.3069161310970867e+00
-   14  4.0183527421571297e+00 -1.2067382913714841e+00  3.2102889327660686e+00
+   14  4.7225794772749721e+00 -2.2988597160813469e+00  4.7472269899120256e+00
-   15 -1.9580383412386364e+00  4.8390607508432104e-01 -7.5740122183371242e-02
+   15 -2.0525269660284549e+00  7.8364424619381789e-01 -8.7489818423437515e-03
-   16  6.0677348392979713e+00 -5.7378693262646001e+00  2.4974286052812276e+00
+   16  8.0459506159333838e+00 -6.7755805206443487e+00  2.8141775520134917e+00
-   17  2.8547982360336568e+00  8.5493890206088938e+00 -8.4565046086350093e-01
+   17  3.4548999326351066e+00  9.8129382920367796e+00 -7.0513006960941005e-01
-   18 -5.1749897015544475e+00 -4.7312180095976142e-01 -2.2371554847310056e+00
+   18 -5.8715051432797747e+00 -3.7461478979774360e-01 -2.6346856034674340e+00
-   19 -7.1675344296007797e+00 -1.0118502862174970e+00  1.7882195840126567e+00
+   19 -8.5760694586752884e+00 -1.2950255789915222e+00  2.3875585959907433e+00
-   20  2.0161347706407526e+00  1.8417839323791756e+00 -2.8671273527748875e+00
+   20  2.1625900384404382e+00  1.8469924616059621e+00 -3.0753883585114385e+00
-   21  1.0578411106115118e+01  3.3304963159644583e+00  7.3282301526571236e-01
+   21  1.2879001607192773e+01  4.5288402256391889e+00  3.0964156393048370e-01
-   22  1.7893814500606164e-01 -2.6448785628600362e+00 -6.3104856433780721e-01
+   22  7.6224940501632199e-02 -2.9118249197213286e+00 -5.4298234463173500e-01
-   23  3.5387062116822832e+00  8.2619934075188315e+00 -5.5800038194270147e+00
+   23  4.8097036272113423e+00  1.0564357455278760e+01 -6.0267754392739228e+00
-   24  3.1160414704593657e+00  3.8864959234902394e+00  2.4094721723738313e+00
+   24  3.7930654791968799e+00  4.2424438666033479e+00  2.8226927060731759e+00
-   25  2.0051152564142143e+00  1.7701772456340975e-01 -1.6642079255120197e+00
+   25  2.2443138532385505e+00  4.9339178560398766e-02 -1.7959968909032658e+00
-   26 -3.7855143773897071e+00 -9.1165837952426152e+00  7.9299986973321710e+00
+   26 -4.8698072194951072e+00 -1.2744779059473977e+01  1.0535074393757780e+01
-   27  3.3936982993989577e+00 -1.1159969847487432e+00 -1.9289487597647970e-01
+   27  3.8496845459574573e+00 -9.8613335415638581e-01 -2.3503707860353917e-01
-   28 -2.0849071615339776e+00  1.7673677200016646e+00  3.4512964427566213e+00
+   28 -2.0731303118863256e+00  1.8804322995270999e+00  3.9023872779217266e+00
-   29  2.0695057271768094e+00  2.6685623735706621e+00  5.1113802725358676e-03
+   29  2.3241703875241924e+00  3.0997097455004718e+00 -7.3743105303317708e-02
-   30 -1.6314063838809783e+00 -4.4318986602461869e+00 -3.6140235345662295e+00
+   30 -2.0532096386649950e+00 -5.2131374744224726e+00 -4.6170415615663405e+00
-   31  6.4100992367021226e-01 -5.6703633267329838e+00  2.0418124408970137e+00
+   31  1.1883020202007899e+00 -6.5458743547469167e+00  2.1436563939713538e+00
-   32 -1.3200995751217025e+01 -4.4996678461647708e+00 -9.4820264451162939e-01
+   32 -1.5972276568780419e+01 -5.5851427894120409e+00 -1.5479872651281312e+00
 ...

unittest/force-styles/tests/atomic-pair-kim_lj.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:03:08 202
+date_generated: Tue Sep 15 09:44:23 202
 epsilon: 5e-13
 prerequisites: ! |
   pair kim
@@ -53,41 +53,41 @@ init_forces: ! |2
    30 -3.0327485980861826e+02 -2.4995256045088931e+02 -7.3294648144296673e+02
    31 -1.4519981131932030e+02 -9.6219346984929757e+02  6.2610179331203506e+02
    32 -1.7547266233289331e+03 -6.1208925134474191e+02 -1.7225786789032620e+02
-run_vdwl: 8142.86347823301
+run_vdwl: 9544.77225671978
 run_coul: 0
 run_stress: ! |2-
-   3.6512836406529568e+04  3.5682959231644767e+04  3.4412688212733083e+04  5.6189168789619612e+02 -4.2481744530021876e+02 -2.7757612048066983e+02
+   4.2681476563591095e+04  4.1812793670721279e+04  3.9208204473290876e+04  2.5418452318429695e+03 -1.1545209608755380e+02 -1.1259694382235248e+03
 run_forces: ! |2
-    1  3.8311178201527490e+01  3.7585505820468717e+02  1.9757405602027183e+02
+    1  3.7588562383278673e-01  5.5033624900811310e+02  1.3757480542836151e+02
-    2 -1.1844938311612088e+02 -4.8043072698138155e+02  2.6367640059751051e+02
+    2 -1.4260078405859608e+02 -5.7915683530143963e+02  3.5917194854621164e+02
-    3  1.6394272961661102e+01  5.1459709359786723e+02 -2.2410940390911816e+02
+    3 -3.6202916814614576e+02  1.6691284792404499e+03 -4.4107621286123560e+02
-    4 -1.2123576871167595e+01  5.7230471179062107e+01 -3.6755163706867410e+02
+    4  1.4022222046056294e+02 -8.2480607484978606e+01 -3.5994248835552867e+02
-    5  1.9019221167642178e+02  5.9188097374321762e+02  2.5937000791455858e+02
+    5  6.4625891579526331e+02  1.2892459613739691e+03  1.9788858691726796e+02
-    6  2.7749005927676541e+02  2.7070305503307389e+02  5.4435429295621752e+01
+    6  3.3508367385107238e+02  1.8043256370646299e+02 -8.9568169341558175e+01
-    7 -2.3248100140275349e+02  4.8692460296490441e+02 -9.0300509228150020e+01
+    7 -5.8109386253887226e+02  7.7112262754974961e+02 -9.6949872382622303e+01
-    8 -4.6217800508481992e+02 -2.4728904225365955e+02  2.4932907579824641e+02
+    8 -5.5804831822585800e+02 -4.5631660658338217e+02  4.3037971913922007e+02
-    9  1.3410284012343629e+02 -4.5292826338971150e+02 -2.2837675291250582e+02
+    9  1.4088891990829663e+02 -3.9803215182572677e+02 -2.2626114395133104e+02
-   10  1.4530863161708237e+02 -6.1548549380597399e+02 -4.4351502319678036e+02
+   10 -3.8511963506304210e+02 -1.4164277808227780e+03 -9.4744048566906008e+02
-   11 -1.9905554659594321e+02 -3.4355930770064487e+02  2.6024953200842936e+02
+   11 -2.9088454212496379e+02 -3.6921144778600819e+02  3.3277577643490855e+02
-   12  2.1297433997392667e+02 -3.1511715502482247e+02 -3.7424526203262970e-01
+   12  3.3833253908496710e+02 -7.6889525190665017e+02 -4.8111655019585697e+01
-   13 -1.9858682569721589e+02  6.2921524082363248e+01 -1.8923705324648364e+02
+   13 -1.6932258479134043e+02  1.6943027018755748e+02 -3.6697011445085963e+02
-   14  3.4936578580200324e+02  1.4705518493498701e+02  1.4681698599118570e+02
+   14  4.6899348486522035e+02 -1.4553381520641443e+02  6.1215251846400008e+02
-   15 -2.0809244623647521e+02  8.8205393968163847e+01 -1.7752026872007139e+02
+   15 -2.4236192961921364e+02  2.4325395222849625e+02 -2.0624783120248259e+02
-   16  2.4667648947202227e+02 -4.3646506456558359e+02  1.9509665141012698e+02
+   16  8.9413123494669355e+02 -7.4999901046345406e+02  3.1166497197485421e+02
-   17  2.2933295377749576e+02  6.4104261620752254e+02 -1.5109148422048989e+02
+   17  3.7941297467792060e+02  1.0852886594325935e+03 -7.3393476125030915e+01
-   18 -5.3873169918198187e+02 -2.1414201422664937e+02 -2.2591007177963030e+02
+   18 -1.3705625293409923e+03 -4.0919203729189530e+02 -6.1451567343704528e+02
-   19 -5.6749230460543004e+02 -2.3262620380132645e+02  1.4653470321239266e+02
+   19 -1.4558839067656993e+03 -8.3359345533120495e+02  2.9587160203058738e+02
-   20  1.8566973366457043e+02  1.9886588256575220e+02 -2.5638815554492624e+02
+   20  1.7522692875288274e+02  1.4576446283459254e+02 -2.7885539601278447e+02
-   21  6.4315092325143962e+02  1.1769325522370647e+02  1.5604863509821035e+02
+   21  1.4183060839370312e+03  4.9871615972784684e+02  3.1831329285360649e+01
-   22  1.0456347574328095e+02 -3.8942876050459927e+02 -1.8071881199705481e+02
+   22  4.0905347626156860e+01 -5.9301531814597399e+02 -1.1490661869148970e+02
-   23  6.6909907479213516e+01  3.7541449768966930e+02 -4.8604534485921107e+02
+   23  5.2200779255919781e+02  1.1603423280101097e+03 -6.6705056605806942e+02
-   24  3.2350923515305857e+02  4.3061844958850605e+02  3.4567879113227229e+02
+   24  1.2501860737077111e+03  8.9819241281734560e+02  7.3921633155912718e+02
-   25  2.9838327588701031e+02  1.1949893200293532e+02 -2.0664284065675889e+02
+   25  5.4052464374878912e+02 -6.1252810216968889e+00 -3.8029531542737573e+02
-   26 -1.1939442342364089e+02 -4.2106384870953508e+02  4.7864310208661647e+02
+   26 -5.3254539256578278e+02 -1.4042399624664633e+03  1.1606879497016591e+03
-   27  2.3139600604144570e+02 -1.9507445898605204e+02 -5.7759462960585992e+01
+   27  4.2237133187884189e+02 -1.0399838526722216e+02 -2.3116899385300904e+01
-   28 -1.5102708891629663e+02  3.2948188463592419e+02  4.0741095434709365e+02
+   28  2.8524183184990079e+01  5.0568186638847976e+02  6.2770990579393822e+02
-   29  1.7422582608172320e+02  4.1663882828588106e+02  8.1276076778305784e-01
+   29  5.5191128262772963e+02  9.7352609801905567e+02 -2.3120022741566515e+01
-   30 -1.5395003064183584e+02 -1.7108751552799220e+02 -2.7454144789634552e+02
+   30 -3.0327479167188972e+02 -2.4995217488115551e+02 -7.3294627704592688e+02
-   31 -1.2523565393832922e+02 -5.7496227934489946e+02  3.8415001989069390e+02
+   31 -1.4520372559381914e+02 -9.6219550115395964e+02  6.2610222185535997e+02
-   32 -7.8115916047207691e+02 -1.3496756908539183e+02  1.4255407887805275e+01
+   32 -1.7547323467309429e+03 -6.1209646758442068e+02 -1.7225944897200438e+02
 ...

unittest/force-styles/tests/atomic-pair-meam_c.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Thu Aug  6 23:07:41 202
+date_generated: Tue Sep 15 09:44:23 202
 epsilon: 1e-14
 prerequisites: ! |
   pair meam/c
@@ -52,41 +52,41 @@ init_forces: ! |2
    30  7.7479118765962562e-01 -2.0113378117527199e+00 -1.1752517279578472e+00
    31 -3.0187614250981643e-01 -1.9390174634551343e+00  1.0383705899546767e+00
    32 -1.2004071740323694e+00 -1.7334188099495886e+00 -2.1413667718607474e+00
-run_vdwl: -46.2140181358044
+run_vdwl: -45.2391567908444
 run_coul: 0
 run_stress: ! |2-
-   1.6157965789097213e+02  1.6428652881157308e+02  1.6336882710875963e+02  2.6492515508164325e+00  1.2241232984533445e+01  5.5190034161221986e+00
+   1.5974816998957081e+02  1.6797053429091017e+02  1.6585129043852777e+02  5.1231901045278549e+00  1.6504160483904446e+01  5.0433930663133388e+00
 run_forces: ! |2
-    1  1.4856594142247812e+00  1.3639636325981797e+00 -5.0378084014868607e+00
+    1  1.5522958093651915e+00  1.0615499655473433e+00 -4.8771821807418485e+00
-    2  1.8182339780431884e+00 -9.3557071728214447e-01 -2.4867456758182305e-02
+    2  1.8973724991949517e+00 -9.6465336157461035e-01  2.5916704629391041e-01
-    3  5.7250604322168730e-01  3.2882383721502992e+00 -3.7188062637281187e+00
+    3  3.8034122964525019e-01  3.5452884732563450e+00 -3.6139523730420851e+00
-    4 -6.8842242815074728e-01 -7.0037406395340751e-01  2.5760654039513100e+00
+    4 -1.1892033063776144e+00 -8.6893150111448980e-01  3.2303123556435636e+00
-    5 -1.9571913004063546e+00 -1.3233213413526190e-01 -2.2438965612657222e+00
+    5 -2.0069746736860914e+00 -2.1551866770104500e-01 -2.5800308573392057e+00
-    6 -1.8651742326227614e+00 -4.8468578333404022e-01 -2.7911772077644054e-01
+    6 -1.9262772641522954e+00 -6.5112124241466596e-01 -5.0650473098597582e-01
-    7 -4.9442152738943967e-01 -1.1681880069672819e+00 -2.5352798491056787e+00
+    7 -4.2887113032606522e-01 -1.0929393617614069e+00 -2.9716499095267266e+00
-    8  1.2592765155128149e+00  1.6750866848292199e+00  2.5314611372610711e+00
+    8  1.3272509935252343e+00  1.8075298869656615e+00  2.6876530868505122e+00
-    9 -2.2700899303104660e+00 -8.4610037647594505e-01 -8.2197247669596041e-01
+    9 -2.4863439559997147e+00 -5.8229036107332555e-01 -1.0184569767619536e+00
-   10 -5.2603756313602101e-01  6.2537262007466055e-01 -1.9938738261140956e+00
+   10 -4.9328393652926650e-01  6.0906915277191986e-01 -1.9720253397318523e+00
-   11  1.1059566338684506e+00 -2.2783517227894436e+00  1.0378519836841325e+00
+   11  1.1571995663004178e+00 -2.6004228250959609e+00  1.1844562933907317e+00
-   12  1.9951410121761808e+00 -8.4076225829238926e-01  2.5198765202805182e+00
+   12  1.9797530074668792e+00 -1.0759971829258270e+00  2.3843637536861060e+00
-   13 -1.2827079396195376e+00 -4.5345205763719831e-01  3.4438478269172363e+00
+   13 -1.2351306317703690e+00 -4.8946891762142453e-01  3.2699721216517554e+00
-   14 -4.0464108837820074e+00 -3.1923972207510523e+00 -7.0213605672060275e-01
+   14 -3.4969251749453769e+00 -2.9253406812100771e+00 -8.5880267585552172e-02
-   15  4.0025802133057873e+00 -1.1037617051241588e+00 -5.1588391805876399e-01
+   15  4.7595054404358699e+00 -1.3946859094207447e+00 -7.0577550403088818e-01
-   16  1.5914921042116810e+00  9.2030995037334684e-01 -2.6802819182474624e+00
+   16  1.6064644243575112e+00  1.0403003076596826e+00 -2.8835993747035298e+00
-   17 -1.8579518052232831e+00  1.8118983771861097e+00  5.0819971752277970e+00
+   17 -1.4424018061699417e+00  2.1565350201536018e+00  4.7035848736272214e+00
-   18 -4.0909796680192629e+00 -2.7591189183791348e-01 -1.0244288001425377e+00
+   18 -4.3776340389547483e+00 -6.0164554901304146e-01 -1.3176481609134063e+00
-   19  2.6751234596394475e+00  2.7609078952528736e+00  4.1514114372642821e+00
+   19  3.0032627207090075e+00  3.4652228503210889e+00  4.4659383717609629e+00
-   20  2.8481426512553898e+00  2.6986776328520237e+00  4.4898740316194086e-01
+   20  3.0109704796506285e+00  2.9243985271359469e+00  3.1112282185951651e-01
-   21 -1.9437192711372819e+00  1.4091280032018816e-01  2.2644003119896792e+00
+   21 -3.1124737723479008e+00 -6.0197145013086062e-01  2.9489316729846107e+00
-   22  1.8254191352777844e+00  3.0719235358584487e+00  4.5017211622441650e-01
+   22  2.3129005383095507e+00  4.1794011071000359e+00  1.0844810754934946e+00
-   23 -2.1601694180228566e+00  1.7902617251951618e+00  2.9533619495614762e+00
+   23 -2.1122780126283778e+00  1.4303835656135215e+00  2.3599538159734594e+00
-   24  2.7895842030434230e+00  3.1722014317841833e+00 -1.7741293715364701e+00
+   24  3.1292175201621695e+00  3.0814827648779497e+00 -2.4360779908374615e+00
-   25 -3.2638233897322499e+00 -3.4166001227605443e+00  1.3985431577184873e+00
+   25 -3.8993420842654669e+00 -3.7728747006486945e+00  1.5544438528411257e+00
-   26 -9.1990767101326454e-01 -9.5724178802139537e-01  1.7064137001271595e+00
+   26 -3.5928828751391539e-01 -9.4221235312628893e-01  1.2058127314018361e+00
-   27 -6.0383554598036171e-01 -1.4527794131550307e+00 -6.9700493107515060e-01
+   27 -5.4113410432517139e-01 -1.4473629388249933e+00 -6.7474700873946114e-01
-   28  2.7707447808728909e+00 -4.4730551568202004e-01 -3.0908506243192981e+00
+   28  2.3893959574061734e+00 -4.6586517285280549e-01 -3.3549876902305158e+00
-   29  1.1100695379735015e+00  9.1855343597532213e-01 -5.7797940973864115e-01
+   29  1.3227714518441580e+00  1.0846612642848170e+00 -3.5694184128593764e-01
-   30  9.7770736173486794e-01 -2.4773587643325179e+00 -1.2193288328217222e+00
+   30  7.7811759130183367e-01 -2.0243118267359028e+00 -1.1786433832619818e+00
-   31 -5.9510700882663636e-02 -1.7259733398300987e+00  1.0959471485608105e+00
+   31 -3.0383843912651598e-01 -1.9398913309613246e+00  1.0394092650479267e+00
-   32 -7.9728376893331943e-01 -1.3491612120881715e+00 -2.7226908533386083e+00
+   32 -1.1954186105559983e+00 -1.7283175514804292e+00 -2.1554995487883564e+00
 ...

unittest/force-styles/tests/atomic-pair-meam_spline.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Fri Aug  7 14:45:37 202
+date_generated: Tue Sep 15 09:44:23 202
 epsilon: 1e-14
 prerequisites: ! |
   pair meam/spline
@@ -51,41 +51,41 @@ init_forces: ! |2
    30  2.0771077210589186e+00 -4.6709171948180614e+00  1.3782704353736193e+00
    31  1.4867111163388858e+00  2.4196890137058618e+00 -1.3329156106123738e+00
    32  4.0861876180074033e+00  5.5424831866167956e-01 -2.5681732500505770e+00
-run_vdwl: -136.927175193919
+run_vdwl: -135.569915239339
 run_coul: 0
 run_stress: ! |-
-  -1.3790554770531864e+02 -1.4796019532345704e+02 -1.2695822186179616e+02 -9.5340055843860583e+00 -2.3259375412442342e+01  3.8153285115911913e+01
+  -1.3297571706861984e+02 -1.4278817708715408e+02 -1.2149323096249972e+02 -9.2133160597589718e+00 -2.3180777117992285e+01  3.4338894527841632e+01
 run_forces: ! |2
-    1  3.5086034357051035e+00 -1.3832098977035816e+00 -2.9787172241828053e-01
+    1  3.4622686676410730e+00 -1.2649224073076546e+00 -3.3121203222176243e-01
-    2 -8.7858901832133629e-01  1.4730792686369756e+00  1.4153652084673130e+00
+    2 -8.7178434879687383e-01  1.6526186430041809e+00  1.4262951514108271e+00
-    3  6.8100489528455221e-01  7.2977966248387949e+00  3.5755634726044123e+00
+    3  6.4908634016554478e-01  7.3393143331459134e+00  3.7438039754644121e+00
-    4  1.4894246482548736e+00  1.4837422363790622e+00 -4.8420669124828430e-01
+    4  1.4613573821476731e+00  1.3728058714659175e+00 -4.5616699418782725e-01
-    5 -2.7311699606192517e+00 -3.0295874055286465e+00  1.1967774866963374e+00
+    5 -2.7145431009835552e+00 -2.9228339321156382e+00  1.1759197752984312e+00
-    6  9.0433413753708192e-01  1.5868295885240083e-01 -8.5209508637998099e-01
+    6  8.9024064814298964e-01  1.8839427035472422e-01 -8.3918470932323430e-01
-    7 -2.2159826213221945e-01 -4.5287706057643834e-01 -5.3889815621402271e-02
+    7 -9.1430345776695399e-02 -4.0773010786306618e-01 -5.7364781799506881e-02
-    8 -3.2299490267459032e+00  2.7823585498004735e+00  8.0777049450167071e-01
+    8 -3.2869889480487857e+00  2.6289139722549724e+00  8.1190437244355707e-01
-    9 -3.0584937569863331e+00 -9.6460940939188666e-01  1.6618649317157125e-01
+    9 -3.1449921734381538e+00 -1.1405842338590784e+00  1.7824798508888764e-01
-   10  5.4463521755389577e-01 -9.3292969426617631e+00  2.2564374299897118e+01
+   10  1.7097698589782406e-01 -7.6310006136719393e+00  1.9578608060298365e+01
-   11 -1.3821675333932457e+00  4.9814974894668262e+00 -6.8153507629670305e+00
+   11 -1.2281006321822896e+00  3.0802313608203686e+00 -5.5281310042687126e+00
-   12 -5.5693958122685128e-02  1.2715998886193272e+00 -2.1630025905480759e+00
+   12 -5.9361397455084830e-01  1.2992105035943169e+00 -1.4717754118787600e+00
-   13  4.5968795792006079e+00 -5.1344654486065462e+00  3.9250553951483103e-01
+   13  4.4937100412216031e+00 -5.2862814368126072e+00  4.6356778630706585e-01
-   14  2.1392341081356485e+00 -1.1655861959252005e+00  5.4751786756477794e-01
+   14  2.3905631744402838e+00 -1.3793799080625624e+00  5.7426895046045834e-01
-   15  1.7341412670432161e+00  1.8141556098674534e+00  7.0431414285193017e-01
+   15  1.7246396055984641e+00  1.8160429266671745e+00  6.2809474474824634e-01
-   16 -8.3661133989893806e+00  2.3420276938987352e+00 -7.6016111470017300e+00
+   16 -7.5767875308849328e+00  2.5842725784325520e+00 -7.1159584988046563e+00
-   17  3.6529145482632686e-01  1.6607714094667467e-01 -1.6987229721114327e-01
+   17  3.6479438909911299e-01  1.2870091544904574e-01 -6.2715180822890293e-02
-   18  7.1136628052133144e-01 -4.3734709654417045e+00 -3.2252028703549707e-02
+   18  6.8923032382585570e-01 -4.5629057722893318e+00  1.3948825050359703e-01
-   19 -5.9370792180259202e-01  4.1384504925870580e+00 -5.7998200472271533e-01
+   19 -5.6567826153431777e-01  4.3768827702722737e+00 -6.4549221034261872e-01
-   20  2.6139308615581283e+00  1.0405203043498585e+00 -9.3957785224592849e-01
+   20  2.6207976008375073e+00  1.1287843258798875e+00 -1.0105367858840515e+00
-   21 -1.5592763831709282e+00  3.5863015093644302e-01 -1.0006375436715582e+00
+   21 -1.6360156626252302e+00  3.3683416357147966e-01 -9.8487700820392243e-01
-   22  5.6184017734039782e-01  4.0653913071954220e+00 -2.3860701609019110e+00
+   22  5.4962178844885012e-01  4.0041934057724333e+00 -2.4099736413866695e+00
-   23  1.4501358996036311e+00  6.0018801823265544e-01  1.2822873275571993e+00
+   23  1.4558916519768299e+00  6.4961037355101725e-01  1.1960691905495928e+00
-   24 -1.7390705727825817e+00 -1.3002893598605003e-01 -5.4124617185211998e-01
+   24 -1.7726134927308221e+00 -1.8199204832528593e-01 -5.6636713310295461e-01
-   25 -1.1116754512747864e+00  9.3582649044762345e-01 -9.5815952070152677e-01
+   25 -1.0796556253638707e+00  9.4549769617994861e-01 -7.9550097477574266e-01
-   26  1.1835123448107867e+00 -2.9187864345943404e-01  1.5069565888166874e+00
+   26  1.1691750269469272e+00 -2.9369663818367092e-01  1.2536063951768774e+00
-   27 -6.7062583941809095e-01 -3.2630956893194272e+00 -3.7144673843698044e+00
+   27 -7.0635872146582712e-01 -3.1701807298823463e+00 -3.5897091108865142e+00
-   28 -5.5537435362925693e+00 -2.5716494416180469e+00 -4.4918650660397241e-01
+   28 -5.7587592673895474e+00 -2.6868347143683855e+00 -5.5666191622674466e-01
-   29  1.4097795894076732e+00 -9.4764440427736352e-01 -2.3971019891811221e+00
+   29  1.2878195908085917e+00 -9.0624695596530269e-01 -2.2257426165959235e+00
-   30  1.9017154117916961e+00 -4.6838293532123672e+00  1.1080544795378526e+00
+   30  2.0779535720344127e+00 -4.6704338990675156e+00  1.3779919079770058e+00
-   31  1.5146769796445219e+00  2.2924358188600724e+00 -1.4564208222136106e+00
+   31  1.4868847556098141e+00  2.4204392559624290e+00 -1.3331491771980268e+00
-   32  3.8413683318324394e+00  5.1876974979260093e-01 -2.3746713026179731e+00
+   32  4.0823105409284093e+00  5.5227603139573811e-01 -2.5673473578168333e+00
 ...

unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Fri Aug  7 16:07:01 202
+date_generated: Tue Sep 15 09:44:23 202
 epsilon: 1e-14
 prerequisites: ! |
   pair meam/sw/spline

unittest/force-styles/tests/atomic-pair-momb.yaml

@@ -1,7 +1,7 @@
 ---
-lammps_version: 21 Aug 2020
+lammps_version: 24 Aug 2020
-date_generated: Sat Aug 22 23:12:52 202
+date_generated: Tue Sep 15 09:44:23 202
-epsilon: 7.5e-13
+epsilon: 2.5e-12
 prerequisites: ! |
   pair momb
 pre_commands: ! ""
@@ -49,41 +49,41 @@ init_forces: ! |2
    30 -1.2442109923751410e-01 -1.0770559238740045e+00  3.1395720300646190e-02
    31  9.2984933250948032e-02 -1.8228335119987582e+00  2.3781726323623342e-01
    32 -1.2461785964541576e+00 -5.4977549941894166e-01  8.3509737369560444e-01
-run_vdwl: -10465.8413515726
+run_vdwl: -10465.7423386717
 run_coul: 0
 run_stress: ! |-
-  -4.5989233668382385e+03 -4.6177593858915625e+03 -4.5916090651558889e+03 -1.2424092403563131e+01  1.7013964296464619e+00  6.0883467998381882e+00
+  -4.5988993884891906e+03 -4.6177101080149896e+03 -4.5915627861079975e+03 -1.2437349307689638e+01  1.7003970965698816e+00  6.1002478300203276e+00
 run_forces: ! |2
-    1  8.4198470261117553e-01  1.0153495574291247e+00  1.7109382518035801e-01
+    1  9.1196760787711062e-01  1.0618029966797256e+00  1.8497223590363041e-01
-    2 -7.5121877876583198e-02 -4.2599241104886904e-01 -8.6759570697158850e-01
+    2 -6.9327778325295242e-02 -4.2996763177217556e-01 -8.6490996161293765e-01
-    3  3.5109795430827972e-01  1.0554625279207510e+00 -9.3619509195423056e-02
+    3  3.9521261682771325e-01  1.1152337176930693e+00 -7.2806932546176206e-02
-    4  2.6603839528621798e-01  3.7705754918199963e-01 -1.3754693375524463e+00
+    4  2.4440120794567832e-01  3.6518442807328055e-01 -1.4299798956737853e+00
-    5 -3.0787081742576916e-01  8.8121003888242377e-01  1.9777634557418011e-01
+    5 -3.1494041267997019e-01  9.2737530123628797e-01  2.0595358644956363e-01
-    6  1.0754370880706272e+00  8.0221206313288329e-01  8.2390365792648668e-01
+    6  1.1044747975984253e+00  8.1636200155687433e-01  8.5489496270742693e-01
-    7 -1.4651008878030467e+00  1.0251960234129998e+00  1.3423583770802772e-01
+    7 -1.4902416492575252e+00  1.0118672808203828e+00  1.6760348735875075e-01
-    8  4.2434589944626921e-01  8.3345075328014406e-01  5.1695521054053040e-01
+    8  4.6736698947297839e-01  8.6961980158869423e-01  5.1111984107327113e-01
-    9 -7.1259951171871627e-01  1.3056481375742440e-01  9.0292748502409603e-01
+    9 -7.4199071293315821e-01  1.6905855541320808e-01  9.4993985583297424e-01
-   10 -6.5167477715725042e-01 -7.5857941464851120e-01 -4.8021121605168471e-01
+   10 -6.7858779406584446e-01 -7.7160209321143203e-01 -5.1778518243268135e-01
-   11  1.9524022840020550e-01 -5.7633411994189432e-01 -3.7973448238338792e-01
+   11  2.0128666246568017e-01 -5.5126319834522519e-01 -3.7387846966855243e-01
-   12 -1.5231933195347258e-01 -1.2979327896885220e+00  3.1453938186377167e-01
+   12 -1.6147724691444321e-01 -1.3244371432095576e+00  3.1544612621324519e-01
-   13  1.8666934031186244e-01  1.2455281419832276e-01 -2.4918431158046606e-01
+   13  1.9303413241916090e-01  1.3622349509996434e-01 -2.9018896660149407e-01
-   14  1.7288478568433234e+00 -6.6113176993529432e-01  5.3385579950234741e-01
+   14  1.7449943696942150e+00 -7.1803432032703907e-01  5.6460293792016802e-01
-   15 -2.1851787444122728e-01  8.6346309678063560e-02  1.7041477649682801e-01
+   15 -2.2473044632263672e-01  8.0444786280617131e-02  1.4328365798233045e-01
-   16 -5.9283560495212839e-01 -1.7629532546911051e+00  5.7747674641375735e-01
+   16 -5.5303772976991894e-01 -1.8099193154902946e+00  6.1863374529065007e-01
-   17  4.3813648675524464e-01  8.9656404881989582e-01 -1.8729024673962713e-01
+   17  4.1898022945089641e-01  9.1748334807805598e-01 -2.0396337063386055e-01
-   18 -5.3745774232159960e-01 -8.4673884619545414e-01 -4.9003012388987433e-01
+   18 -5.5293023039747524e-01 -8.6390570586034476e-01 -4.6178432247699330e-01
-   19 -6.0675027995629449e-01  1.1850584311977785e-01 -1.0446438035139618e+00
+   19 -6.3041852517104147e-01  1.4711856152516289e-01 -1.0266801526406457e+00
-   20 -4.5955083662432461e-01  1.1271366203863276e+00  8.7684749874699341e-01
+   20 -4.5478707065709534e-01  1.1343387732348016e+00  8.9286297100336498e-01
-   21  1.8475659619245270e+00  1.0215600467704133e+00 -2.3366290246952381e-01
+   21  1.8688420122356959e+00  1.0737300663923035e+00 -2.2929845883545408e-01
-   22  2.3634732874719688e-01 -7.5392745105157255e-01 -5.9560685383164857e-01
+   22  2.1280888577611812e-01 -8.0199928380277985e-01 -6.4594715784848722e-01
-   23 -1.8608799981202040e-01  2.0353606582114496e+00 -7.2750273667878607e-01
+   23 -2.1430575260977758e-01  2.0546423436260062e+00 -7.7931322217098842e-01
-   24 -3.2934621066742054e-01  3.5421377395063525e-01 -6.4513335361209467e-01
+   24 -3.2572260960853328e-01  3.6726771636950772e-01 -6.6887472125331104e-01
-   25  2.8068933312682143e-01 -3.8182835613705779e-01 -6.9205971304404967e-01
+   25  2.5830966853659554e-01 -4.1744612624086086e-01 -7.1400616034638764e-01
-   26 -1.1095562207158949e-01 -2.2358392051100626e+00  3.3344451201899439e-01
+   26 -1.4107704730754023e-01 -2.2934106752857870e+00  3.3607980121876668e-01
-   27 -1.2604476976770549e+00 -9.4591645833246396e-01  5.9136075442175340e-01
+   27 -1.3082236318217788e+00 -9.7973756238465093e-01  6.4017687341237917e-01
-   28  7.6604686124433385e-02  9.6346014894391985e-01  9.8202499581798364e-01
+   28  7.8633245676446251e-02  9.7396811755446500e-01  9.9141005939797822e-01
-   29  9.9823803412371959e-01  1.1727027000745527e+00 -1.6263664034530079e-01
+   29  1.0424349797127341e+00  1.1880178773005490e+00 -2.0234801119816881e-01
-   30 -1.1429934926123231e-01 -1.0192015638725889e+00  5.1995009168094408e-02
+   30 -1.2395311415688148e-01 -1.0730493544634545e+00  3.3112507537253255e-02
-   31  6.2732878272861115e-02 -1.7944772843437771e+00  2.2916661162999974e-01
+   31  9.0045304988793262e-02 -1.8231341288549574e+00  2.3742513074004279e-01
-   32 -1.2290397526330565e+00 -5.6005336615393952e-01  8.1636248982564741e-01
+   32 -1.2470409586792943e+00 -5.5183262927438381e-01  8.3424720589813095e-01
 ...

unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:22 202
+date_generated: Tue Sep 15 09:44:23 202
 epsilon: 1e-12
 prerequisites: ! |
   pair polymorphic
@@ -52,41 +52,41 @@ init_forces: ! |2
    30 -1.1772953098090733e+00  3.5197586410261525e+00 -3.5507225884796605e+00
    31  6.9641430977980212e-01 -2.4233846293906267e+00  1.1255702676228792e+01
    32 -8.7713084366180301e+00  3.3637284067716072e-01  5.2446663030603202e-01
-run_vdwl: -114.579218859094
+run_vdwl: -112.561397617355
 run_coul: 0
 run_stress: ! |2-
-   1.2682783976501629e+02  1.2273466726841482e+02  1.2679647640259789e+02  1.2775833963287322e+01 -1.1864416554153783e+00 -7.7826768849259231e+00
+   1.3369777615744354e+02  1.3004752994085680e+02  1.3320208526824615e+02  1.3747668586704531e+01 -5.2218775435270448e-01 -8.4749563526951750e+00
 run_forces: ! |2
-    1  4.3104820933110216e-01 -2.6368885400461839e-01  6.0881198145076927e-02
+    1  5.0396259885197514e-01 -2.2262529064903203e-01  8.2292633144598004e-02
-    2 -1.1289422736647199e+00 -8.0921577037559367e-01  1.8152658202464940e+00
+    2 -1.1752759366285856e+00 -7.4133184308735811e-01  1.9484764113292306e+00
-    3 -3.1621474806768193e+00  5.2930284092497768e+00 -1.7015133774218951e+00
+    3 -3.3972495220596737e+00  5.7563277011972032e+00 -1.7822230069833129e+00
-    4  3.3538324650551039e+00 -4.4992140684738446e+00 -3.4606966129033019e+00
+    4  3.5910497819252849e+00 -4.8514176759041856e+00 -3.7068971625102423e+00
-    5 -1.3177311901465094e+00  8.5257263853703158e-01  5.0228895435624199e-01
+    5 -1.3961136778694081e+00  9.0262473991038972e-01  5.1487266282865507e-01
-    6 -1.3876886373523303e+00  4.5387290626449639e-01  1.8317734815991413e+00
+    6 -1.4985650101945092e+00  4.6217012942283808e-01  1.7909021779056034e+00
-    7 -1.5987451653319409e+00  2.7413942248593166e+00 -2.1168147897998852e+00
+    7 -1.6534133639793331e+00  2.7335352397612032e+00 -2.1055074693428240e+00
-    8 -2.2254562718397524e+00 -7.0577940840175080e+00 -3.0962690738540943e+00
+    8 -2.2507003037921343e+00 -7.4039470389228352e+00 -3.3578370006998357e+00
-    9  7.1590051950955458e-01 -4.2103946884691956e-01 -1.1456141506066282e+00
+    9  6.5550227617588552e-01 -4.1113851667205570e-01 -1.0784562422333035e+00
-   10 -7.0101615323216615e-01 -1.3515941554175164e+00 -3.3293577876623597e+00
+   10 -7.5886296269476761e-01 -1.4840718417519412e+00 -3.5637965257517301e+00
-   11 -2.1929239154433446e+00 -5.3928826149999021e-01 -6.0654499237996318e-01
+   11 -2.2480872315317617e+00 -5.3309201200976641e-01 -5.8192884688055213e-01
-   12  3.5731246168602149e+00 -2.3462802672495844e-01 -1.8060184232978318e+00
+   12  3.6100527824238444e+00 -2.9376860991841258e-01 -1.8554573174458706e+00
-   13  5.3833905841821170e-02  1.8745491522866751e+00 -2.6359286367580852e+00
+   13  9.2670458556225799e-02  1.9423514628858551e+00 -2.7195451050286668e+00
-   14  1.4992490201053872e+00 -1.8390091571631242e+00  5.6335813085637065e+00
+   14  1.6070281856136417e+00 -2.1316378912186362e+00  5.9237471399162374e+00
-   15 -1.4629310401742095e+00  5.0304022223617570e+00 -7.3851813747064234e+00
+   15 -1.6573910458319150e+00  5.5248934252393420e+00 -8.0301993792534088e+00
-   16  3.2520318780195163e+00 -1.5996393571100542e+00 -1.5067493862673176e+00
+   16  3.5668085923229786e+00 -1.7579783014441719e+00 -1.5179125861386751e+00
-   17  2.8445091823292974e+00  2.0789765810758944e+00  1.3134516493575699e+00
+   17  2.8953712183402964e+00  2.1393480975687935e+00  1.3445486729725251e+00
-   18 -1.2358313574771616e+01 -3.6529012493973747e+00 -5.5079972779843223e+00
+   18 -1.3669143484635145e+01 -4.0225901086221505e+00 -6.2531347002727404e+00
-   19 -5.7274233665183294e+00 -7.3163054105423857e+00  1.5641743686962271e+00
+   19 -6.3222805686621069e+00 -8.1503642806153778e+00  1.6346314894193827e+00
-   20  3.4092304692375435e+00 -2.0427196989538072e+00  1.1275332681388128e+00
+   20  3.5391377485276072e+00 -2.1298379401591117e+00  1.2496083527576780e+00
-   21  2.4145324622622071e+00  2.5215587904387955e+00  2.8706167158401157e+00
+   21  2.5644796558264438e+00  2.6367403125774955e+00  2.9819408468845565e+00
-   22  1.0896911108801459e+00 -1.0787930676808893e+01 -8.1418001542183371e-01
+   22  9.2853188918867413e-01 -1.1755383944098975e+01 -6.4798643334796824e-01
-   23  1.2261863045347119e+00  5.2282462258487570e+00 -1.2811265120115127e+00
+   23  1.2991417881296388e+00  5.5083575602485970e+00 -1.4504181180347235e+00
-   24  8.5071019627289477e+00  1.8102333582834893e+00  7.9697162151700791e+00
+   24  9.8249057865497225e+00  2.0688913867109906e+00  8.7568532449126515e+00
-   25  1.1168485829416628e+01  4.7097483866175471e+00  4.4664623989799684e-01
+   25  1.2094080839504690e+01  5.0761908746485274e+00  5.5551465207235773e-01
-   26 -2.0718724043183725e+00 -3.5926178393787467e+00  3.8320270066646733e+00
+   26 -2.1574906400925413e+00 -3.9454098299655374e+00  4.1508275650315465e+00
-   27  1.1087347847647036e+00  7.6622506480526842e-01  5.3675592400142980e-01
+   27  1.0941632378663124e+00  8.6610996919432182e-01  5.7452859594600814e-01
-   28 -1.1362727186873163e-01  1.0342403636003235e+00 -6.9515254620422950e-01
+   28 -9.4213644131153060e-02  1.0518784799995187e+00 -7.1975755377961048e-01
-   29 -5.1151379646253270e-01  1.0538375334834587e+01 -2.8672542718355953e-01
+   29 -3.3454865188278154e-01  1.1743455262903380e+01 -3.6211982591997532e-01
-   30 -1.0980785799734369e+00  3.1399692933387495e+00 -3.0791049438024598e+00
+   30 -1.1769394280323107e+00  3.5180656708783040e+00 -3.5456714284917923e+00
-   31  7.4624042429388004e-01 -2.3900962747552450e+00  1.0373889218509238e+01
+   31  6.9233177584866690e-01 -2.4276408190309331e+00  1.1246670338253619e+01
-   32 -8.3353220233959657e+00  3.2428940106811888e-01  5.7637395907890621e-01
+   32 -8.7689431436337593e+00  3.3129563092370934e-01  5.2343391874058709e-01
 ...

unittest/force-styles/tests/atomic-pair-reax_c.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Aug 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Aug 23 06:35:54 202
+date_generated: Tue Sep 15 09:44:24 202
 epsilon: 7.5e-12
 prerequisites: ! |
   pair reax/c

unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Aug 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Aug 23 06:41:04 202
+date_generated: Tue Sep 15 09:44:25 202
 epsilon: 1e-10
 prerequisites: ! |
   pair reax/c

unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Aug 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Aug 23 06:30:19 202
+date_generated: Tue Sep 15 09:44:26 202
 epsilon: 5e-13
 prerequisites: ! |
   pair reax/c

unittest/force-styles/tests/atomic-pair-table_bitmap.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:22 202
+date_generated: Tue Sep 15 09:44:27 202
 epsilon: 5e-13
 prerequisites: ! |
   pair table
@@ -49,41 +49,41 @@ init_forces: ! |2
    30 -4.2584465166652936e-02 -3.0054615946788474e-02 -8.4428957096643942e-02
    31 -2.0649926244740491e-02 -1.1590442114762316e-01  7.4794527710849712e-02
    32 -1.9354598378544019e-01 -6.3287613853627508e-02 -2.2278111493111191e-02
-run_vdwl: 1.66741314145205
+run_vdwl: 1.66856268800034
 run_coul: 0
 run_stress: ! |2-
-   6.1931374572792954e+00  6.0579168006450157e+00  5.8831944925174655e+00  2.0546568651742717e-01 -2.2310825568610582e-02 -9.0786598388712531e-02
+   6.1952311663382620e+00  6.0614392437022566e+00  5.8875647278117054e+00  2.0717006197774884e-01 -2.1333105104445964e-02 -8.9586451595579902e-02
 run_forces: ! |2
-    1  1.0245582840443836e-02  6.5151854710940468e-02  1.3361955389177321e-02
+    1  1.3134249472550126e-02  6.5510201473625004e-02  1.4146036345890697e-02
-    2 -2.2314027604621318e-02 -7.7535528641419729e-02  4.9002169116395371e-02
+    2 -2.2039573344135470e-02 -7.7588485000158275e-02  4.8916315387578096e-02
-    3 -3.9051836443840873e-02  1.8729640241706769e-01 -5.0368800191922920e-02
+    3 -3.8439918128248318e-02  1.8977371534710236e-01 -4.8731849712923506e-02
-    4  2.1556848319449432e-02 -9.6560257281038397e-03 -5.2226270227499996e-02
+    4  2.0980362197831393e-02 -9.8846450988062749e-03 -5.2587039844588776e-02
-    5  5.5692513794487093e-02  1.4100131039803696e-01  3.6433829498680612e-02
+    5  5.5995177756368829e-02  1.4253279617531009e-01  3.5587395309304624e-02
-    6  4.2104114940438239e-02  2.9061099461956740e-02 -8.0757486645345530e-03
+    6  4.1613981768887615e-02  2.9579301520216102e-02 -7.0825553148169667e-03
-    7 -6.4974396400004103e-02  9.0834827653364231e-02 -1.1497303228903639e-02
+    7 -6.4258885949726355e-02  8.9476952054014833e-02 -1.0354781651553567e-02
-    8 -6.9891945210390563e-02 -6.1365585968288172e-02  4.5058971443054034e-02
+    8 -6.8729705700664737e-02 -6.0895260442125412e-02  4.4724892722415109e-02
-    9  1.5494788785065767e-02 -5.6313873741252601e-02 -2.9239516346795842e-02
+    9  1.4482225207595997e-02 -5.5309013657411511e-02 -2.8306731345116094e-02
-   10 -3.0025791257554668e-02 -1.4356984394446920e-01 -1.1248096343757182e-01
+   10 -3.2448326498501046e-02 -1.4464776854454503e-01 -1.1491399380071821e-01
-   11 -4.0162199915935268e-02 -5.1244062549941558e-02  4.2120428458812920e-02
+   11 -4.0384463132688363e-02 -5.0494511670038184e-02  4.2890457560861246e-02
-   12  3.2219067015055440e-02 -8.8023947653775636e-02 -4.0000605662452050e-03
+   12  3.1049715288197031e-02 -8.8136870143633181e-02 -3.9789632015512768e-03
-   13 -1.9322021317182518e-02  2.3705996957186400e-02 -4.6458078927757253e-02
+   13 -1.8662185074198423e-02  2.4491648446990373e-02 -4.7021210426121889e-02
-   14  5.7515188139881337e-02 -1.5720861856457415e-02  6.8903466211661560e-02
+   14  5.6766854832423948e-02 -1.8416605122597990e-02  7.0020951549122801e-02
-   15 -3.1550376834563972e-02  3.2004964657920229e-02 -2.7509931415147928e-02
+   15 -3.1889694541598082e-02  3.1684225421592001e-02 -2.8098680283054712e-02
-   16  1.0690614440695038e-01 -9.0850865144888507e-02  3.6425761956666795e-02
+   16  1.0976172812214702e-01 -9.1711892027847686e-02  3.7350137069033548e-02
-   17  4.4576246121271583e-02  1.3023640557355332e-01 -7.6587762084134013e-04
+   17  4.3953690408596112e-02  1.3057427889636417e-01 -1.5215047936603689e-03
-   18 -1.4790335009012934e-01 -3.4561193108141076e-02 -7.1476252590456105e-02
+   18 -1.4781241427028258e-01 -3.5551685051969963e-02 -7.0808497336688106e-02
-   19 -1.5517474793926253e-01 -8.1735148865468926e-02  3.6534263240961207e-02
+   19 -1.5577155608835769e-01 -8.1603182295195725e-02  3.7399093573260524e-02
-   20  2.3564800733902859e-02  2.0130469558539449e-02 -3.4093822740206496e-02
+   20  2.4195342043258416e-02  1.9797928495550812e-02 -3.4097656485428188e-02
-   21  1.6267868459547039e-01  4.8910520011812009e-02  4.9415963505101621e-03
+   21  1.6279125035813624e-01  5.0622556692516057e-02  4.3861767492901155e-03
-   22  3.9143651683370253e-03 -8.1172695145679000e-02 -1.0834230526190378e-02
+   22  3.0808005120638027e-03 -8.1905029973223478e-02 -1.1677185805045008e-02
-   23  4.9870311913370033e-02  1.2420611623040828e-01 -7.7833840076172459e-02
+   23  4.7300273656154787e-02  1.2323101758522344e-01 -8.0297816190661592e-02
-   24  1.2773385871506515e-01  9.4431969129075782e-02  8.4509868356579518e-02
+   24  1.2797846120677306e-01  9.4721543990869725e-02  8.3850172703102410e-02
-   25  7.0376169719190279e-02  4.4792786930559310e-03 -4.6803763947891978e-02
+   25  6.9983697210703494e-02  4.2428781832062334e-03 -4.6765270774152684e-02
-   26 -5.0364526911511179e-02 -1.4929711058338557e-01  1.2850817811267942e-01
+   26 -5.1734472982834054e-02 -1.5092905862202721e-01  1.2865570928769271e-01
-   27  4.6472580366719141e-02 -4.1923069078539394e-03 -1.3401923595724521e-03
+   27  4.6210267378730449e-02 -4.6579641317464181e-03 -3.2491754928932678e-04
-   28  1.1441857387906706e-02  5.8173904345736008e-02  7.3370361778840071e-02
+   28  1.1178316079450953e-02  5.7642375438101016e-02  7.3686481611428961e-02
-   29  4.7811159682183739e-02  1.0733827504367408e-01 -1.9879309433676450e-03
+   29  4.8801247801051863e-02  1.0737696991422141e-01 -3.0899403279808558e-03
-   30 -4.2511930547412778e-02 -2.9916695214642831e-02 -8.4066745720912481e-02
+   30 -4.2583729082310590e-02 -3.0042506111919103e-02 -8.4407719074041418e-02
-   31 -2.1952102296720562e-02 -1.1662029578060293e-01  7.4721379144302519e-02
+   31 -2.0782623030144873e-02 -1.1599033475742046e-01  7.4794873035509954e-02
-   32 -1.9497502987605872e-01 -6.5187354007956666e-02 -2.2832899526331281e-02
+   32 -1.9372009347723101e-01 -6.3493576984237618e-02 -2.2342378987097743e-02
 ...

unittest/force-styles/tests/atomic-pair-table_linear.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:22 202
+date_generated: Tue Sep 15 09:44:27 202
 epsilon: 5e-13
 prerequisites: ! |
   pair table
@@ -51,41 +51,41 @@ init_forces: ! |2
    30 -4.2587368463202192e-02 -3.0047436022746527e-02 -8.4421201266270535e-02
    31 -2.0646231349659299e-02 -1.1590205379082782e-01  7.4785818423894770e-02
    32 -1.9352068689594826e-01 -6.3282139756026798e-02 -2.2278655095207611e-02
-run_vdwl: 1.66727802356891
+run_vdwl: 1.66842874884356
 run_coul: 0
 run_stress: ! |2-
-   6.1925738027578641e+00  6.0573149352705613e+00  5.8826519662480035e+00  2.0544288354756310e-01 -2.2314569036134008e-02 -9.0767397150969681e-02
+   6.1946185356811014e+00  6.0608444906913288e+00  5.8870835095750591e+00  2.0713242742857005e-01 -2.1315300788911050e-02 -8.9580203233208117e-02
 run_forces: ! |2
-    1  1.0239417972012135e-02  6.5143936411888370e-02  1.3356763777998637e-02
+    1  1.3136405015519746e-02  6.5498536206097205e-02  1.4145214095606940e-02
-    2 -2.2314835701632570e-02 -7.7524477122967728e-02  4.8999346575662309e-02
+    2 -2.2034410423651667e-02 -7.7576693121538851e-02  4.8909358860435813e-02
-    3 -3.9043638693828556e-02  1.8727196361074283e-01 -5.0358906369839446e-02
+    3 -3.8436750474921857e-02  1.8975412237840655e-01 -4.8726187016363658e-02
-    4  2.1555046910191538e-02 -9.6562479880345862e-03 -5.2220025740068080e-02
+    4  2.0979009839150985e-02 -9.8856544954155391e-03 -5.2578884003490263e-02
-    5  5.5684458879600447e-02  1.4098102798381096e-01  3.6430504994586173e-02
+    5  5.5986385340335378e-02  1.4251676537479371e-01  3.5581722118314153e-02
-    6  4.2104147709418713e-02  2.9055058600247489e-02 -8.0778112152718948e-03
+    6  4.1609477912926705e-02  2.9580714336645355e-02 -7.0799595458764155e-03
-    7 -6.4963866924303920e-02  9.0824824870264262e-02 -1.1492621439859574e-02
+    7 -6.4248263419537974e-02  8.9463099871546339e-02 -1.0353167690937956e-02
-    8 -6.9888106386663568e-02 -6.1362238801327997e-02  4.5061669154972568e-02
+    8 -6.8721035685484169e-02 -6.0890353008273349e-02  4.4724377870025867e-02
-    9  1.5493057273285156e-02 -5.6307006366398599e-02 -2.9234755420043165e-02
+    9  1.4478794027632313e-02 -5.5303840190565834e-02 -2.8303449824621626e-02
-   10 -3.0006706586658188e-02 -1.4355133290296190e-01 -1.1246538976169368e-01
+   10 -3.2442225470238284e-02 -1.4462958347444255e-01 -1.1490636044802598e-01
-   11 -4.0156699765253455e-02 -5.1238883202820718e-02  4.2112202625462891e-02
+   11 -4.0380098198936315e-02 -5.0489237465722342e-02  4.2886366839783141e-02
-   12  3.2215165580774301e-02 -8.8013396380619557e-02 -4.0047290710007333e-03
+   12  3.1042573934613786e-02 -8.8124417892490550e-02 -3.9836223107036824e-03
-   13 -1.9322767417550984e-02  2.3711197649086194e-02 -4.6454058795633212e-02
+   13 -1.8662346594323406e-02  2.4488860531734036e-02 -4.7017569637503226e-02
-   14  5.7508424194302507e-02 -1.5717730349026085e-02  6.8892268883266869e-02
+   14  5.6758398737186001e-02 -1.8417013099939757e-02  7.0021208727040221e-02
-   15 -3.1552192265302363e-02  3.2002449140037137e-02 -2.7508481800674743e-02
+   15 -3.1890718750375871e-02  3.1680945160164634e-02 -2.8099007087897577e-02
-   16  1.0688955089657577e-01 -9.0842508916126788e-02  3.6418887829925486e-02
+   16  1.0974927295956437e-01 -9.1700581694579272e-02  3.7353604266666181e-02
-   17  4.4577236329712736e-02  1.3022532646095397e-01 -7.5825494000398793e-04
+   17  4.3949599290549167e-02  1.3056022082771249e-01 -1.5186533101522860e-03
-   18 -1.4789247023417521e-01 -3.4554869410601124e-02 -7.1472651306375229e-02
+   18 -1.4779065775094938e-01 -3.5545009034603448e-02 -7.0804115436467974e-02
-   19 -1.5516659799350990e-01 -8.1733259734237992e-02  3.6528023380248152e-02
+   19 -1.5575849273033265e-01 -8.1593798424580852e-02  3.7401403037003671e-02
-   20  2.3565292501585497e-02  2.0131963706666492e-02 -3.4090460756558867e-02
+   20  2.4191762324487637e-02  1.9797661050897725e-02 -3.4094421586452622e-02
-   21  1.6266349958385409e-01  4.8905943278807026e-02  4.9357951969207243e-03
+   21  1.6277689383944274e-01  5.0613904402710908e-02  4.3814046214179373e-03
-   22  3.9108463662172284e-03 -8.1159914942901146e-02 -1.0833213112554453e-02
+   22  3.0808529409187316e-03 -8.1893387158318190e-02 -1.1674778822049670e-02
-   23  4.9862761614696910e-02  1.2418695431753196e-01 -7.7818580582703634e-02
+   23  4.7291115645669610e-02  1.2321981673952434e-01 -8.0293924098566907e-02
-   24  1.2773299190190621e-01  9.4426552636226180e-02  8.4500013220674824e-02
+   24  1.2796476903734316e-01  9.4710000727985508e-02  8.3837701472172954e-02
-   25  7.0366190135544543e-02  4.4772942266913711e-03 -4.6793931216364631e-02
+   25  6.9978511690556522e-02  4.2426845623083206e-03 -4.6754249512428875e-02
-   26 -5.0367407305875939e-02 -1.4928033291926532e-01  1.2849353197675831e-01
+   26 -5.1719879565222809e-02 -1.5090772643136091e-01  1.2863958130289438e-01
-   27  4.6468146723438429e-02 -4.1892634838488693e-03 -1.3380548635599163e-03
+   27  4.6200315012573274e-02 -4.6570545961200031e-03 -3.2130512222193833e-04
-   28  1.1447706368862415e-02  5.8175438626723523e-02  7.3359635688296038e-02
+   28  1.1176722714214035e-02  5.7636649192569951e-02  7.3675147792124071e-02
-   29  4.7807434863290775e-02  1.0732112842460283e-01 -1.9886348252873588e-03
+   29  4.8792848254175826e-02  1.0735947043019201e-01 -3.0906432282771269e-03
-   30 -4.2515720470887731e-02 -2.9914625470396135e-02 -8.4056579797267661e-02
+   30 -4.2586878118599319e-02 -3.0035634149439758e-02 -8.4400036833510272e-02
-   31 -2.1956047762899965e-02 -1.1661348485300055e-01  7.4709459326432123e-02
+   31 -2.0779775688602325e-02 -1.1598657888745820e-01  7.4785567642976225e-02
-   32 -1.9494431829672756e-01 -6.5181487099745139e-02 -2.2830961616444944e-02
+   32 -1.9369217564568370e-01 -6.3486888668439864e-02 -2.2342323130913760e-02
 ...

unittest/force-styles/tests/atomic-pair-table_lookup.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:22 202
+date_generated: Tue Sep 15 09:44:27 202
 epsilon: 5e-13
 prerequisites: ! |
   pair table
@@ -51,41 +51,41 @@ init_forces: ! |2
    30 -4.2678491461167409e-02 -3.0167096740169222e-02 -8.4323491798094938e-02
    31 -2.0446963122925290e-02 -1.1577119295225209e-01  7.4834425292344492e-02
    32 -1.9338210089853922e-01 -6.2777766271189708e-02 -2.2198626823726184e-02
-run_vdwl: 1.66790120138923
+run_vdwl: 1.66836471086472
 run_coul: 0
 run_stress: ! |2-
-   6.1954399052539300e+00  6.0597796933663810e+00  5.8839846490596770e+00  2.0464958122047128e-01 -2.2990948428733799e-02 -9.0561388880444543e-02
+   6.1942043291654469e+00  6.0612653540830586e+00  5.8861497905111531e+00  2.0800105441755243e-01 -2.1762342247091705e-02 -9.1029111210449057e-02
 run_forces: ! |2
-    1  1.0357196419898495e-02  6.5372257333873959e-02  1.3514409758410917e-02
+    1  1.3125858531157650e-02  6.5334657113436528e-02  1.4305447006118053e-02
-    2 -2.2518946587964585e-02 -7.7700478129363010e-02  4.8980708027650338e-02
+    2 -2.2064446236710021e-02 -7.7531973689875092e-02  4.8939931405982184e-02
-    3 -3.9187350884245992e-02  1.8746598368586515e-01 -5.0095509280450985e-02
+    3 -3.8571993383925557e-02  1.8972343199734315e-01 -4.9423862365686633e-02
-    4  2.1505122391926864e-02 -9.8121998835355474e-03 -5.2197325168546041e-02
+    4  2.0909662472951264e-02 -9.7625770712553711e-03 -5.2580840511648574e-02
-    5  5.6368397082486393e-02  1.4115837375527868e-01  3.6749677569935905e-02
+    5  5.6476814434241865e-02  1.4263713150474955e-01  3.5297772378880717e-02
-    6  4.2042380520510882e-02  2.9049092654418140e-02 -8.0059207630978693e-03
+    6  4.1816112255632865e-02  2.9686492127625502e-02 -7.3652865935041976e-03
-    7 -6.5262053410956963e-02  9.1189712395790753e-02 -1.1162106417995799e-02
+    7 -6.4129866268728089e-02  8.9522632485992237e-02 -1.0372258842373494e-02
-    8 -6.9823982763573419e-02 -6.1642359327017858e-02  4.5148186601411129e-02
+    8 -6.8800424492617140e-02 -6.0755850681527328e-02  4.4703243061970876e-02
-    9  1.5581717631005403e-02 -5.6464988109373171e-02 -2.9179373549110328e-02
+    9  1.4533874066772938e-02 -5.5419441490201393e-02 -2.8189822511676507e-02
-   10 -2.9936010364121191e-02 -1.4403347574591194e-01 -1.1249323547874966e-01
+   10 -3.2945644101749050e-02 -1.4447439162489434e-01 -1.1471740848884845e-01
-   11 -4.0279718641423851e-02 -5.1267663186455890e-02  4.2308426648069226e-02
+   11 -4.0396464806283609e-02 -5.0812254424785971e-02  4.2663936608481730e-02
-   12  3.2548290765190446e-02 -8.8360090934889973e-02 -4.1059424850670304e-03
+   12  3.1122505066072836e-02 -8.8171665892914836e-02 -4.0449458290990883e-03
-   13 -1.9100876563736404e-02  2.3923943182546592e-02 -4.6654992572323889e-02
+   13 -1.8879372632517231e-02  2.4224147518479469e-02 -4.6718915912130246e-02
-   14  5.7003886104469645e-02 -1.5977942426948746e-02  6.9080947733147463e-02
+   14  5.6792736939185372e-02 -1.8423252581223553e-02  7.0093308225446516e-02
-   15 -3.1419200863690128e-02  3.2134894708585104e-02 -2.7460582419399034e-02
+   15 -3.1867795371328791e-02  3.1513995522282207e-02 -2.8193401412766612e-02
-   16  1.0678077169426231e-01 -9.0718758218836820e-02  3.6086450730476470e-02
+   16  1.0969067848948520e-01 -9.1639040565616670e-02  3.7136977622416557e-02
-   17  4.4432206292973897e-02  1.3053785119638170e-01 -8.8349832217821166e-04
+   17  4.4238792854823322e-02  1.3057053471200269e-01 -1.3054745127138911e-03
-   18 -1.4847693210486995e-01 -3.4770804844180284e-02 -7.1598050906370336e-02
+   18 -1.4743283464772453e-01 -3.5395591133668525e-02 -7.0839657916762708e-02
-   19 -1.5584406172770648e-01 -8.1902850262455335e-02  3.6401901739187829e-02
+   19 -1.5535213047507518e-01 -8.1537063829019915e-02  3.7403210171858610e-02
-   20  2.3632828687886766e-02  2.0210640568054113e-02 -3.3962375402201296e-02
+   20  2.4078471461330780e-02  1.9763078503192914e-02 -3.3872281369159353e-02
-   21  1.6251200328353549e-01  4.8509762572667509e-02  4.6262805117567836e-03
+   21  1.6238933804757652e-01  5.0633096416577358e-02  4.8831657768131902e-03
-   22  3.9297251786593766e-03 -8.1271664355599668e-02 -1.0814196256901271e-02
+   22  3.0648947350774567e-03 -8.1858939218718202e-02 -1.1643047214008162e-02
-   23  4.9681279655079395e-02  1.2435597457773782e-01 -7.8146336899556537e-02
+   23  4.7659402550802352e-02  1.2359142797466878e-01 -8.0372483404069897e-02
-   24  1.2830345267622284e-01  9.4849763681645619e-02  8.4755594763442382e-02
+   24  1.2788326733072664e-01  9.4579823744745189e-02  8.4096829892132768e-02
-   25  7.0574066259719931e-02  4.7738855789510749e-03 -4.6746928071330643e-02
+   25  7.0185493245522951e-02  4.4752222085328456e-03 -4.6901358516484450e-02
-   26 -5.0012323977413009e-02 -1.4919205052782003e-01  1.2835423785227032e-01
+   26 -5.1654800285098695e-02 -1.5109054038783262e-01  1.2888404719067126e-01
-   27  4.6693855278230161e-02 -4.3926905018267671e-03 -1.5097765818073844e-03
+   27  4.6414853397934795e-02 -4.7685797739764283e-03 -4.0107202128412955e-04
-   28  1.1103730609808571e-02  5.8020761280684265e-02  7.3177666578219974e-02
+   28  1.0852680565342138e-02  5.7772828842703537e-02  7.3314190424770456e-02
-   29  4.8063412527103180e-02  1.0769074559895483e-01 -1.8637969627234715e-03
+   29  4.8619098287556367e-02  1.0741954084999950e-01 -2.9315472237437462e-03
-   30 -4.2307197338881525e-02 -2.9602719505751475e-02 -8.4192072289735478e-02
+   30 -4.2684615979835673e-02 -3.0228709418647592e-02 -8.4336370707452285e-02
-   31 -2.2008710097816863e-02 -1.1651727431063712e-01  7.4819836125210509e-02
+   31 -2.0891266236869249e-02 -1.1595520073966126e-01  7.4868500319906064e-02
-   32 -1.9493695773256986e-01 -6.5615632500831411e-02 -2.2932304811643992e-02
+   32 -1.9418287981373036e-01 -6.3622968998512802e-02 -2.2380524732036357e-02
 ...

unittest/force-styles/tests/atomic-pair-table_spline.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:22 202
+date_generated: Tue Sep 15 09:44:27 202
 epsilon: 5e-13
 prerequisites: ! |
   pair table
@@ -51,41 +51,41 @@ init_forces: ! |2
    30 -4.2587398133307960e-02 -3.0047443784418228e-02 -8.4420705386072381e-02
    31 -2.0646215207926085e-02 -1.1590108886476506e-01  7.4785520470549566e-02
    32 -1.9351936740994052e-01 -6.3281923890906297e-02 -2.2278650628172247e-02
-run_vdwl: 1.667273130413
+run_vdwl: 1.66842322373739
 run_coul: 0
 run_stress: ! |2-
-   6.1925535687585693e+00  6.0572952105271769e+00  5.8826298841000604e+00  2.0544338949977917e-01 -2.2313078114848450e-02 -9.0766976514897041e-02
+   6.1945944680219887e+00  6.0608212867624980e+00  5.8870610546441418e+00  2.0713169827359051e-01 -2.1315981269016338e-02 -8.9579349983669246e-02
 run_forces: ! |2
-    1  1.0239633061502058e-02  6.5143827221595174e-02  1.3356826587515483e-02
+    1  1.3136442618358161e-02  6.5498227315221855e-02  1.4145078995418579e-02
-    2 -2.2314719792140746e-02 -7.7524048417887792e-02  4.8999119168703323e-02
+    2 -2.2034256567348511e-02 -7.7576337733228889e-02  4.8909118840101927e-02
-    3 -3.9043356307568236e-02  1.8727112901323323e-01 -5.0358319574288206e-02
+    3 -3.8436900073276270e-02  1.8975362788816072e-01 -4.8726243374650938e-02
-    4  2.1555031522153656e-02 -9.6560578347078038e-03 -5.2219714561247452e-02
+    4  2.0978949241700288e-02 -9.8857580828319962e-03 -5.2578609546318052e-02
-    5  5.5684799810960112e-02  1.4098076857747269e-01  3.6430385068854737e-02
+    5  5.5986284770654149e-02  1.4251627158654043e-01  3.5581774581604449e-02
-    6  4.2103921190025241e-02  2.9054969033758940e-02 -8.0777612807259296e-03
+    6  4.1609279569923184e-02  2.9580610890402377e-02 -7.0798904439686172e-03
-    7 -6.4964007703587665e-02  9.0824767825338215e-02 -1.1492723720965943e-02
+    7 -6.4247786974295090e-02  8.9462542236576847e-02 -1.0352978532861528e-02
-    8 -6.9887912879430303e-02 -6.1361831723537673e-02  4.5061147281770325e-02
+    8 -6.8720762724902296e-02 -6.0890051691569129e-02  4.4724106993147938e-02
-    9  1.5493100733112084e-02 -5.6306897360260899e-02 -2.9234346339233039e-02
+    9  1.4478842053986708e-02 -5.5303569073753112e-02 -2.8303411247561115e-02
-   10 -3.0007119234870205e-02 -1.4355108819988596e-01 -1.1246502096182201e-01
+   10 -3.2442332492131298e-02 -1.4462919679170583e-01 -1.1490578061003126e-01
-   11 -4.0156584042997157e-02 -5.1238608709860869e-02  4.2111943089822509e-02
+   11 -4.0380055415556892e-02 -5.0488836940528713e-02  4.2886305220519144e-02
-   12  3.2215137999640264e-02 -8.8013573068877235e-02 -4.0049314316609446e-03
+   12  3.1042227992224478e-02 -8.8123764355279618e-02 -3.9836069180612353e-03
-   13 -1.9322692643690253e-02  2.3710729865779583e-02 -4.6453771618837091e-02
+   13 -1.8662268997237452e-02  2.4488419187471220e-02 -4.7017343341322765e-02
-   14  5.7508119522746703e-02 -1.5717550954823703e-02  6.8891636524075137e-02
+   14  5.6758199788558089e-02 -1.8416862458127060e-02  7.0021194071001158e-02
-   15 -3.1551853579254628e-02  3.2002270904692251e-02 -2.7508263221790400e-02
+   15 -3.1890572826806143e-02  3.1680928999145423e-02 -2.8098679630362888e-02
-   16  1.0688913506500985e-01 -9.0842063672437995e-02  3.6419114766505958e-02
+   16  1.0974868640576729e-01 -9.1700220236871577e-02  3.7353142474932051e-02
-   17  4.4576981599750799e-02  1.3022472720372444e-01 -7.5802573483000615e-04
+   17  4.3949528805055281e-02  1.3055969003223247e-01 -1.5187491825980459e-03
-   18 -1.4789239369554841e-01 -3.4554795916705260e-02 -7.1472573328781749e-02
+   18 -1.4779000533887526e-01 -3.5544671045993903e-02 -7.0803577272391949e-02
-   19 -1.5516657008010420e-01 -8.1733453599869749e-02  3.6527707427395764e-02
+   19 -1.5575778158085732e-01 -8.1593083003148048e-02  3.7401415452051688e-02
-   20  2.3565108550513952e-02  2.0131835710028016e-02 -3.4090223278000355e-02
+   20  2.4191779948586647e-02  1.9797464684680625e-02 -3.4094272027510815e-02
-   21  1.6266310434046480e-01  4.8905845083266029e-02  4.9357148091662226e-03
+   21  1.6277653146417212e-01  5.0613511751031293e-02  4.3814156181018905e-03
-   22  3.9108125555495730e-03 -8.1159764595007206e-02 -1.0833146565530810e-02
+   22  3.0806866050182807e-03 -8.1893077377184098e-02 -1.1674669002377578e-02
-   23  4.9862133358188218e-02  1.2418637371342198e-01 -7.7818397024808514e-02
+   23  4.7291190714284087e-02  1.2321965137783808e-01 -8.0293981500818887e-02
-   24  1.2773306535829987e-01  9.4426378198700950e-02  8.4499926668801975e-02
+   24  1.2796380350177128e-01  9.4709254075356381e-02  8.3837083622034791e-02
-   25  7.0365780658878857e-02  4.4772437288752168e-03 -4.6793953502009267e-02
+   25  6.9978374487630321e-02  4.2426024253015776e-03 -4.6754323257751022e-02
-   26 -5.0367468278612715e-02 -1.4927976307827082e-01  1.2849283634143213e-01
+   26 -5.1719666836254230e-02 -1.5090737131881993e-01  1.2863915919640112e-01
-   27  4.6468158385616867e-02 -4.1893770730035470e-03 -1.3381218640924168e-03
+   27  4.6200160980032046e-02 -4.6572249711511141e-03 -3.2134775379477620e-04
-   28  1.1447647509745237e-02  5.8175457185785213e-02  7.3359279966104529e-02
+   28  1.1176498636291901e-02  5.7636542286366617e-02  7.3674921385797079e-02
-   29  4.7807504512594315e-02  1.0732100993527130e-01 -1.9887010850049803e-03
+   29  4.8792712387152257e-02  1.0735908674397694e-01 -3.0905743122255180e-03
-   30 -4.2515398596597830e-02 -2.9914524234883048e-02 -8.4055979568242525e-02
+   30 -4.2586901743155985e-02 -3.0035742375685015e-02 -8.4399525850689064e-02
-   31 -2.1955840630845491e-02 -1.1661294434426502e-01  7.4709133379083956e-02
+   31 -2.0779725307508403e-02 -1.1598584036368677e-01  7.4785156394731572e-02
-   32 -1.9494325826950429e-01 -6.5180990416658327e-02 -2.2830796417360581e-02
+   32 -1.9369116309296114e-01 -6.3486823660737712e-02 -2.2342309040547161e-02
 ...

unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Fri Aug  7 11:57:18 202
+date_generated: Tue Sep 15 09:44:27 202
 epsilon: 5e-14
 prerequisites: ! |
   atom sphere
@@ -55,36 +55,36 @@ init_forces: ! |2
    25  3.9091258782696285e+00 -3.5326654057532719e-01  4.7334165925855037e-01
    26 -6.0742511180270498e+01  2.1819250139897854e+01 -8.7460910512647203e+00
    27  5.1550993740012451e+01  2.7042786325070402e+01  1.3526090147715118e+01
-run_vdwl: 1575.69696944305
+run_vdwl: 1323.07868576666
 run_coul: 0
 run_stress: ! |2-
-   2.4310358996496175e+03  1.0611033965692919e+04  4.2344282495048510e+03 -5.6382618739022053e+02 -1.6935187027968664e+03  4.4593574140700639e+02
+   2.1967177306554954e+03  8.5663931752326953e+03  3.8861287529537371e+03 -4.2921958355450886e+02 -1.4997587809515621e+03  2.8001183019458591e+02
 run_forces: ! |2
-    1 -2.7762358875203591e+02 -3.3522704178453480e+01  4.7557590618231694e+02
+    1 -2.5249310877828921e+02 -2.4945770046973646e+01  4.3161147880883379e+02
-    2  2.4317913022941889e-01  1.7744056618982068e-01 -2.2528328998975972e-01
+    2  2.5794595107526141e-01  1.8755164976885333e-01 -2.3820213021106212e-01
-    3  1.9667784727966133e+01  1.5907025683392845e+01  2.0583766731676139e+01
+    3  2.2112042219233306e+01  1.4224822665127668e+01  2.3696724901469047e+01
-    4 -8.3875488981376929e+00 -6.0231217433137303e+00  2.1554309647434778e+01
+    4 -9.9726138437261440e+00 -4.6243998770870478e+00  2.6256472781056406e+01
-    5 -8.5152781963590918e-01 -1.1004305935986665e-01 -1.7275573908544040e-01
+    5 -1.0404007171235226e+00 -1.4462051946583487e-01 -2.0675009410223422e-01
-    6  1.8607854912608815e+01 -8.0690580489536075e+00  7.4115121376789652e+00
+    6  1.9140463719868137e+01 -9.4186960926009178e+00  8.1044346939074714e+00
-    7  1.0037842000566890e+00  3.0469001099466991e-01 -1.0195470002048487e-01
+    7  1.0237114585742528e+00  3.2874546446902542e-01 -5.3071333522891534e-02
-    8  1.4685549650889422e+00  1.7550536263328533e+00  2.7174655913954795e+00
+    8  6.3405180098392711e-01  1.5741657225855421e+00  2.5604883782175962e+00
-    9  2.4043671691288100e+01 -2.2058923465111938e+01  1.8266595927951585e+01
+    9  2.1725618911172706e+01 -2.0192716442293733e+01  1.6196399447149126e+01
-   10 -3.1657706731408702e-01 -6.9174072637663009e-01 -1.5895894278808675e-01
+   10 -3.5731179282367276e-01 -7.0614963500636108e-01 -2.5342046154241299e-01
-   11 -5.4611494262879383e+01  7.4128446442577001e+01  6.9631032221728688e+01
+   11 -3.9651629401382806e+01  6.6766373363073342e+01  4.8425165538202997e+01
-   12 -9.3695192031995276e+01  2.3124510064923135e+02  6.8667450914211102e+01
+   12 -7.6890300950610765e+01  1.8484032882931277e+02  5.6595657386931236e+01
-   13  1.4062295602526049e+02 -3.7432297151342027e+01  6.0494178049029969e+01
+   13  1.2589671618017137e+02 -2.7337021769775838e+01  5.3740137776718150e+01
-   14  3.4958061053466423e+01  1.0855839353901107e+01 -1.3021907727485785e+02
+   14  3.1095986991292310e+01  1.3684588519026317e+01 -1.1383098769404336e+02
-   15 -8.1926962376847030e+01  8.6656826606398010e+02  1.6051171760696974e+01
+   15 -8.1622112845551570e+01  4.6845904442913047e+02  4.1096429738368530e+00
-   16 -1.5215416696257074e+00 -1.1191680395224315e+00 -7.6881819686901345e-02
+   16 -1.3006854262157681e+00 -9.7151530756541304e-01 -7.6873396313466444e-02
-   17  2.3127260214746213e+00  1.6963005083714262e+00 -3.2413902935921133e+00
+   17  2.1456613651961907e+00  1.6761186329624558e+00 -3.0699395871280575e+00
-   18  4.1625898583800243e+01  2.6262688172974642e+01 -1.8790281538579794e+01
+   18  3.8962449077066637e+01  2.3823597716991934e+01 -1.7792685575035719e+01
-   19  7.9364878570280045e-02 -1.1055788876342093e-01 -7.7130870221545716e-02
+   19  8.4399250187231517e-02 -1.0941150172182573e-01 -8.5840974741715453e-02
-   20  3.5776346514385171e-01  6.8880229496094403e-02  1.4704372374891173e-01
+   20  3.5132577801247417e-01  6.1819274182332670e-02  1.2730939172922037e-01
-   21  3.9667534272591287e-02 -2.5273561236526559e-01 -6.6940380615943207e-01
+   21  1.1622935836838841e-01 -2.7106053369116795e-01 -7.9186553354537637e-01
-   22  9.8209497163560799e-01 -2.0865597746381209e-01  1.5215865207469648e+00
+   22  8.7904548187446330e-01 -2.0579352589160624e-01  1.3787559034080152e+00
-   23  4.7751961653513362e+01 -9.6614190202470525e+00 -5.3246818406878642e+00
+   23  4.2410540916742434e+01 -7.6501965295932157e+00 -5.9093527113343374e+00
-   24  1.9549892003142557e+02 -1.1565202031276392e+03 -6.0710783661211360e+02
+   24  1.6863893072044945e+02 -7.2208189472567165e+02 -5.3018457902472585e+02
-   25  4.4269874711416497e+00 -3.2992218538266360e-01  5.5249646592042012e-01
+   25  4.9960264722835275e+00 -2.6335862866906223e-01  6.6079280675528396e-01
-   26 -5.9394808300145769e+01  2.3498459979633388e+01 -8.7376036002029842e+00
+   26 -5.2213717178367361e+01  2.4028967934574769e+01 -1.0482783999543646e+01
-   27  4.4638009861673993e+01  2.3642358937219718e+01  1.1728724453449056e+01
+   27  3.5070735281538624e+01  1.9266480934801731e+01  9.5128917275750453e+00
 ...

unittest/force-styles/tests/bond-class2.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:27 202
+date_generated: Tue Sep 15 09:44:33 202
 epsilon: 1e-13
 prerequisites: ! |
   atom full
@@ -52,37 +52,37 @@ init_forces: ! |2
    27  2.2674229580362422e+00  3.6953663496240573e+01 -8.8003614900515856e+00
    28  2.1551008635816927e+01 -9.2616399704789991e+00  1.4581621559271095e+01
    29 -2.3818431593853170e+01 -2.7692023525761574e+01 -5.7812600692195097e+00
-run_energy: 11.0473171333048
+run_energy: 26.0946187265871
 run_stress: ! |-
-  -1.4852712504356052e+02 -1.9983434269203804e+02 -1.6958399346360650e+02  2.4915064894614105e+01  2.6429352567045122e+01  1.1402862872836554e+01
+  -2.9913778299462206e+02 -3.1023436598826180e+02 -2.6088287404513943e+02 -1.8712697455436544e+01 -1.1958498347651703e-01  1.3198910331468596e+01
 run_forces: ! |2
-    1 -3.5631641703490464e+00 -2.6651736992487173e+01 -2.0238295956108619e+01
+    1  1.3651918252402885e+01 -1.2356103962969076e+01 -4.0988012687927508e+01
-    2 -7.2376429946058520e+00 -6.1508458361605616e+00  8.1367348066584384e+00
+    2 -2.4714700314281977e+01 -2.0382220412157519e+01  2.8982796430200246e+01
-    3  4.5938955094915151e+01 -1.4876607602671008e+01 -2.0881097471003674e+01
+    3  7.7641944478829529e+01 -3.6450973687299566e+01 -4.8034172596556004e+01
-    4  1.0657056692901113e+01 -2.8987400139072070e+00  7.4380897526676470e+00
+    4  6.2493880797121193e+00 -1.7444044490472885e+00  4.4434648812435560e+00
-    5  1.2479840534608451e+00  1.7133652758827786e+00 -5.8796845220898595e+00
+    5 -1.5498436703822505e+00 -2.3814114705540157e+00  7.9088922505296928e+00
-    6 -4.2290686184681540e+01  4.2224824761005884e+01  1.8529188607548278e+01
+    6 -8.0576747259990071e+01  8.0438670299215460e+01  3.8273793347665396e+01
-    7 -8.7647510815200691e-01  3.4382971960812156e+00  1.5493615318132404e+01
+    7 -1.1193940113353786e-01  5.7290755713981600e-01  2.8474487417886873e+00
-    8  3.0477512143977243e+00 -2.3136645583767042e+00 -5.5160504880049643e-01
+    8  1.7274325373992504e+01 -4.5388997032465852e+00  2.9795912072065420e+01
-    9 -9.1772746647337811e-01 -9.6069468430258709e-01 -4.0536371195689593e+00
+    9 -5.4415341749959314e+00 -5.8341291394292192e+00 -2.4054768889603373e+01
-   10  5.1799901634548057e+01 -7.5345801673577899e+00  1.0355887001939042e+01
+   10  8.0969205693895219e+01 -6.9928232939051824e+00  2.7613829883548981e+01
-   11  2.8490552058403762e+00  6.4295335852166620e+00  1.0639003325745083e+01
+   11 -2.3137911347530332e-01 -5.7255217182175522e-01 -9.3929232944496677e-01
-   12 -2.6767357398146597e+01 -2.9041586107390195e+01  1.4798850320310191e+01
+   12 -3.7707135712752660e+01 -3.7908439899857925e+01  2.5195273585098981e+01
-   13 -1.2723199064464621e+01  4.6042668036810674e+00  2.8681948350869607e-01
+   13 -1.3527009209751405e+01  5.3215484950415082e+00  2.5218706400388341e-01
-   14  4.4351200917545039e+00 -8.7592876807178788e-01  1.1844986091191039e+01
+   14  3.8117790446633903e+00 -7.6288796592929686e-01  9.8864113907975746e+00
-   15  3.1074972597108347e-01 -8.3731012118651407e+00 -3.0761396502245972e+00
+   15  3.2369389733858400e-01 -1.1557583960521402e+01 -4.1412647038746844e+00
-   16 -3.1141292673296054e+01  4.4882099933939173e+01 -2.8367658133311600e+01
+   16 -4.2188259504974468e+01  5.9428415731321444e+01 -4.0775240830264750e+01
-   17  5.2309713463802394e+00 -3.6149016132166203e+00 -1.4475056806593008e+01
+   17  6.1262935409033714e+00 -4.2791119659794052e+00 -1.6267257609271145e+01
-   18  1.2970338177081336e+01  1.5269368987959455e+01 -1.4709441761879583e+01
+   18 -5.1130376757854812e+00  6.1242030749942238e+00 -4.7993614318224715e+01
-   19  3.7030996483351912e+00  2.4471642173460157e+00  4.3118693019952339e+00
+   19  2.7369111503100481e+01  1.7557504682808002e+01  3.3067260530489335e+01
-   20 -1.6673437825416528e+01 -1.7716533205305470e+01  1.0397572459884350e+01
+   20 -2.2256073827314999e+01 -2.3681707757802226e+01  1.4926353787735382e+01
-   21 -1.2939143040659487e+00 -1.6310318578056515e-01 -2.9670329043561345e+00
+   21  6.7142457894295688e+00  1.0665747710006226e+01 -3.7396325700282148e+01
-   22  1.8698597825995587e+00  4.9273673214457669e-01  2.8002381199733750e+00
+   22  1.8829913536987412e+01  4.5983773875349936e+00  2.9433273299897191e+01
-   23 -5.7594547853361000e-01 -3.2963354636401154e-01  1.6679478438275974e-01
+   23 -2.5544159326416981e+01 -1.5264125097541219e+01  7.9630524003849557e+00
-   24  4.1876740324734651e+00 -5.2749970947748643e+00  5.3300662359604090e+00
+   24 -1.2387897286000364e+01  2.9730813467321262e+01 -2.1363605478666756e+01
-   25 -6.8200185358534435e+00  8.9526747058374445e-01 -5.7340586378034830e+00
+   25  2.7498266413398671e+01 -4.3624038171550490e+00  2.3123041118162391e+01
-   26  2.6323445033799779e+00  4.3797296241911194e+00  4.0399240184307428e-01
+   26 -1.5110369127398307e+01 -2.5368409650166214e+01 -1.7594356394956356e+00
-   27  2.3146874422269574e+00  3.3337796720029980e+00  4.6938982241463839e-01
+   27  2.4547481013821049e+00  3.6129085664580643e+01 -8.3808641781037423e+00
-   28  4.0052153544933905e-01 -1.6613934988368023e-01  2.6451006164923158e-01
+   28  2.0888740304751369e+01 -8.9619893025623654e+00  1.4104324107743023e+01
-   29 -2.7152089776762964e+00 -3.1676403221193179e+00 -7.3389988406386997e-01
+   29 -2.3343488406133474e+01 -2.7167096362018281e+01 -5.7234599296392812e+00
 ...

unittest/force-styles/tests/bond-fene.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Tue Aug  4 01:02:57 202
+date_generated: Tue Sep 15 09:44:33 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -53,37 +53,37 @@ init_forces: ! |2
    27 -7.4105937747798123e+01  6.5722929360523858e+02 -2.2054278458154329e+02
    28  4.6683896868291521e+02 -2.0062608322401542e+02  3.1586777609755433e+02
    29 -3.9273303093511709e+02 -4.5660321038122316e+02 -9.5324991516011053e+01
-run_energy: 5895.10592527992
+run_energy: 7049.62378855647
-run_stress: ! |2-
+run_stress: ! |-
-   1.1088505355432175e+04  3.5546088807250653e+03  3.2557814341123790e+03  7.2697015624401502e+03  5.4631672295275903e+03  1.4581760347047191e+03
+  -4.9516947557536578e+03 -4.6967963286139684e+03 -6.7329756531097837e+03 -2.3212662371402772e+02 -6.5980197715716599e+02 -4.4431032503962462e+02
 run_forces: ! |2
-    1 -1.8918162240225552e+03 -2.4388259927986478e+03  1.2428342729121759e+03
+    1  1.4909836982129673e+02 -3.0502209380133127e+02 -6.2757420887309081e+02
-    2  1.7096002197927919e+03  1.9511234141048665e+03 -1.3725721715298373e+03
+    2 -3.5036334193686412e+02 -2.8953388111760341e+02  4.1024328781127394e+02
-    3  2.7313834789169664e+02  3.5422765758244850e+01 -1.1094964910147857e+02
+    3  1.0819346723185731e+02  2.2086227277904538e+02  1.4244032794811710e+02
-    4  2.1401194399739109e+02 -3.6777103788174806e+01  1.5669227887798993e+02
+    4  3.5352932284382962e+02 -9.8380767702886857e+01  2.5156348873496825e+02
-    5  5.3629985194030354e+01  8.1439316351700484e+01 -2.0956985423585593e+02
+    5  7.9367021771785701e+01  1.2219087915060807e+02 -4.0464013886328058e+02
-    6  6.2674742087151415e+01 -2.5967590880066624e+01  1.7984763969593359e+01
+    6  1.0120857209663754e+02 -1.8280110476059812e+02 -5.1025257203496358e+02
-    7 -9.5248521397931647e+00  1.1551743847716996e+02  6.2378465431559289e+02
+    7 -3.9678531740334371e+01  2.0469179505248601e+02  1.0191866091301292e+03
-    8 -3.8149362366999259e+02 -5.1575575737774238e+02 -2.3534731433259367e+03
+    8  1.2495908317245477e+02  2.2555509559631957e+01  1.4323990699506533e+02
-    9  3.5568858489555208e+02  4.2994067924873264e+02  1.8565803434051006e+03
+    9 -1.2669716494538783e+02 -1.3596208345878682e+02 -5.6058922752210958e+02
-   10  2.4500352533964872e+01  2.3865414593146343e+02  1.3571152956401585e+02
+   10  5.2784748715356955e+01  2.0609626265552507e+02 -1.0739308310384223e+02
-   11  5.5954132376702262e+01  1.4656975631105090e+02  2.0410359108303498e+02
+   11  8.9802287804868328e+01  2.2253033884705027e+02  3.6452820848227094e+02
-   12 -1.4338526173170575e+02 -1.1459273840299397e+02  7.7668777386394311e+01
+   12 -8.1163090102629852e+01 -2.4085005056664329e+01 -5.4584450610851491e+01
-   13 -2.4673916116616911e+02  8.4546345963916679e+01  1.0436889165915075e+00
+   13 -4.2021014133600022e+02  1.6530747049466868e+02  7.7408752901419140e+00
-   14  7.8938191353083695e+01 -1.6856068960303688e+01  2.2141061403549966e+02
+   14  1.6049833431259259e+02 -3.2113545411347935e+01  4.1630716135492906e+02
-   15  4.3611789176560203e+00 -2.3298539886534661e+02 -9.0757103956575861e+01
+   15  1.1793758165167171e+01 -4.2270753135865743e+02 -1.5156263478181276e+02
-   16 -2.8107598012312189e+02  3.5792138783125625e+02  6.5665942155710695e+01
+   16 -5.8019020996298377e+02  5.8240267455432263e+02  6.3786991940988253e+02
-   17  1.2153742381331742e+02 -5.9374598905125616e+01 -4.6615853447201522e+02
+   17  3.6706751408835351e+02 -2.5603119042546189e+02 -9.7652346936682727e+02
-   18  1.3993981705833403e+03  5.1766795224034945e+02  3.4778975684492984e+03
+   18  1.1002598237746213e+01  1.6524831606526834e+02 -6.9009900291133295e+02
-   19 -3.4385661364340335e+03 -2.5545468247867943e+03 -2.8293267196853612e+03
+   19  3.6425256198547049e+02  2.3386379416385125e+02  4.3923643305763704e+02
-   20  2.0391679658506932e+03  2.0368788725464449e+03 -6.4857084876393731e+02
+   20 -3.7525516022321671e+02 -3.9911211022911959e+02  2.5086256985369587e+02
-   21 -1.4666708084950656e+03 -1.3837988607988614e+03  4.2478287232452421e+03
+   21  1.7274245318398050e+02  2.1666447759640579e+02 -6.5579105233333291e+02
-   22 -3.7136423340535798e+03 -1.2988077068535936e+03 -3.8937522841854202e+03
+   22  3.2204240221829184e+02  7.8857798318403511e+01  5.0226813033253569e+02
-   23  5.1803131425486454e+03  2.6826065676524549e+03 -3.5407643905982195e+02
+   23 -4.9478485540227234e+02 -2.9552227591480931e+02  1.5352292200079725e+02
-   24  1.6167688018980316e+03 -4.2244379331940263e+03  2.8509543001632555e+03
+   24 -1.5401654351233009e+02  5.8204758952809107e+02 -3.4935119253475386e+02
-   25 -5.4920460574729777e+03 -5.7767130079019933e+02 -4.1476257918441115e+03
+   25  4.5838900310608358e+02 -7.2043230233849371e+01  3.8518953120516545e+02
-   26  3.8752772555749461e+03  4.8021092339842253e+03  1.2966714916808558e+03
+   26 -3.0437245959375349e+02 -5.1000435929424174e+02 -3.5838338670411581e+01
-   27  7.6070725632903213e+02 -4.2646888736392593e+03  1.3495821840825786e+03
+   27 -7.3768099571196956e+01  6.4897145587261957e+02 -2.1646364418266955e+02
-   28 -4.7134055707433517e+03  8.7271793467099371e+02 -2.7949802044610983e+03
+   28  4.6234806503086719e+02 -1.9763117462194543e+02  3.1198206154644862e+02
-   29  3.9526983144143196e+03  3.3919709389682653e+03  1.4453980203785197e+03
+   29 -3.8857996545967023e+02 -4.5134028125067408e+02 -9.5518417363779079e+01
 ...

unittest/force-styles/tests/bond-fene_expand.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 21 Jul 2020
+lammps_version: 24 Aug 2020
-date_generated: Tue Aug  4 01:30:26 202
+date_generated: Tue Sep 15 09:44:33 202
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -15,7 +15,7 @@ bond_coeff: ! |
   3 350 2.6 0.022 1.3 0.06
   4 650 2.4 0.015 1.2 0.15
   5 450 2   0.018 1   0.09
-equilibrium: 5 1.555 1.117 1.321 1.314 1.06
+equilibrium: 5 1.5550000000000002 1.117 1.321 1.3139999999999998 1.06
 extract: ! ""
 natoms: 29
 init_energy: 5926.02085912429
@@ -51,37 +51,37 @@ init_forces: ! |2
    27 -6.3329315340599010e+01  5.6398417998805996e+02 -1.8910602077885551e+02
    28  4.0041383936090841e+02 -1.7207959413995059e+02  2.7092388905417050e+02
    29 -3.3708452402030940e+02 -3.9190458584810938e+02 -8.1817868275314979e+01
-run_energy: 5970.39207741535
+run_energy: 5884.76273364903
-run_stress: ! |2-
+run_stress: ! |-
-   1.6208867736373519e+04  6.7948579600320027e+03  7.1305695826795391e+03  9.7633828322861664e+03  7.2600321463915925e+03  1.5447157157420643e+03
+  -4.3845231413255087e+03 -4.2028636554336808e+03 -5.8135612975015601e+03 -1.5544208427397948e+02 -6.2071051485646331e+02 -3.6919986493529041e+02
 run_forces: ! |2
-    1 -2.4528067899599305e+03 -2.9341498758694834e+03  1.8474502628810092e+03
+    1  1.1497587459548581e+02 -3.0134053639733486e+02 -5.5394326744544264e+02
-    2  2.2849953443131358e+03  2.4832132528641532e+03 -1.9734041065370207e+03
+    2 -3.0121516678697145e+02 -2.4887823122181376e+02  3.5273852242183267e+02
-    3  2.4645121926310981e+02  5.6107471210645315e+01 -8.6795186329367851e+01
+    3  8.8702756404430119e+01  2.1544824891360236e+02  1.3945007763329784e+02
-    4  1.9616286871603430e+02 -3.4646936665248838e+01  1.4521984946881906e+02
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-    5  4.4786043366163092e+01  7.0355159622163413e+01 -1.8206446229257014e+02
+    5  7.3556102367448545e+01  1.1326896233131724e+02 -3.7511797717665678e+02
-    6  6.3014259396422148e+01 -2.3443604305372531e+01  7.3335878209082523e+01
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-    7 -7.5439226250126969e+00  8.8159986346211809e+01  4.7619146069988375e+02
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-    8 -5.2794374027797267e+02 -6.7850905833180059e+02 -3.0044325103852425e+03
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-   10  2.2692333933019427e+01  2.2468607061589762e+02  1.0652917744563030e+02
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-   23  6.1554319539154876e+03  3.2756063002872793e+03 -7.8299620554927776e+02
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-   26  4.3390807500770652e+03  5.8342052760282922e+03  1.2578813635592610e+03
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-   27  6.4608153662309178e+02 -5.9696003016405839e+03  1.7149735844085783e+03
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-   29  4.9215950625135883e+03  4.6067428473642030e+03  1.6830502103698284e+03
+   29 -3.3383237101030039e+02 -3.8786432462866770e+02 -8.2029270861822354e+01
 ...

unittest/force-styles/tests/bond-gromos.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 30 Jun 2020
+lammps_version: 24 Aug 2020
-date_generated: Sun Jul 12 19:14:27 202
+date_generated: Tue Sep 15 09:44:33 202
 epsilon: 5e-13
 prerequisites: ! |
   atom full
@@ -53,37 +53,37 @@ init_forces: ! |2
    27  2.7144514843627896e+01  2.5934786050804597e+01  8.1210486636920063e+00
    28 -3.5319623664811428e+00  1.5178762340275660e+00 -2.3897600089130737e+00
    29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00
-run_energy: 13.1412074484263
+run_energy: 32.0991086197953
 run_stress: ! |-
-  -1.7712817307543553e+01  9.9186570536460863e+01 -6.3071147544166974e+00  1.4368089067985522e+02 -5.7606550682183347e+01  1.7616664326524693e+02
+  -4.8073464794278550e+02 -8.2777900460692445e+02 -5.9322822048461876e+02  4.4602479100490783e+01  1.0572617600226262e+02 -2.9197894291678909e+02
 run_forces: ! |2
-    1  2.0069180740097899e+01  9.4022485548754133e+01  5.3539525505764772e+01
+    1 -7.1818876902445538e+01 -2.9465569385050316e+02 -1.6462904135531033e+02
-    2  1.2872154456647905e+01  1.1728309670913815e+01 -1.3646438316538653e+01
+    2 -3.8341693925478921e+01 -3.1654435799965224e+01  4.4927135224300905e+01
-    3 -1.0851737454072588e+02 -9.0099644358626705e+01  2.4440973419201697e+01
+    3  2.8288555816424054e+02  1.4308376051288076e+02 -5.6136706859589694e+01
-    4  3.2220343473495070e+01 -7.1247780002486332e+00  2.1731536625773387e+01
+    4  2.5947430881561122e+01 -7.2229448128498932e+00  1.8436191785502796e+01
-    5  1.6306483804495421e+01  2.1846570781821811e+01 -6.6652071839457818e+01
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-   28  9.6689765005450079e-01 -4.0584177852906056e-01  6.4004063349765683e-01
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-   29  2.3611181852542057e+01  2.7836261815880384e+01  6.3025219705284492e+00
+   29 -2.1446922952522588e+01 -2.4962687231825470e+01 -5.2576913971849439e+00
 ...