rename USER-DPD to DPD-REACT

cmake/CMakeLists.txt

@@ -142,7 +142,7 @@ set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE
   GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC ML-IAP MOLECULE PERI POEMS
   PLUGIN QEQ REPLICA RIGID SHOCK SPIN ML-SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
   USER-ADIOS USER-ATC USER-AWPMD USER-BOCS CG-DNA USER-MESODPD CG-SDK
-  USER-COLVARS USER-DIELECTRIC USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP
+  USER-COLVARS USER-DIELECTRIC USER-DIFFRACTION DPD-REACT USER-DRUDE USER-EFF USER-FEP
   USER-H5MD ML-HDNNP LATBOLTZ USER-MANIFOLD USER-MDI MEAM USER-MESONT USER-MGPT
   USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB
   ML-RANN USER-REACTION REAXFF USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH

cmake/Modules/Packages/KOKKOS.cmake

@@ -116,7 +116,7 @@ RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)
 RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)
 RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.h)
 
-if(PKG_USER-DPD)
+if(PKG_DPD-REACT)
   get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
   list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp)
   RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h)

cmake/presets/all_off.cmake

@@ -6,7 +6,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
   MPIIO MSCG OPT PERI PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK ML-SNAP SPIN
   SRD VORONOI
   USER-ADIOS USER-ATC USER-AWPMD USER-BROWNIAN USER-BOCS CG-DNA CG-SDK
-  USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD
+  USER-COLVARS USER-DIFFRACTION DPD-REACT USER-DRUDE USER-EFF USER-FEP USER-H5MD
   ML-HDNNP USER-INTEL LATBOLTZ USER-MANIFOLD USER-MDI MEAM USER-MESODPD
   USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF OPENMP
   ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP ML-RANN

cmake/presets/all_on.cmake

@@ -8,7 +8,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
   MPIIO MSCG OPT PERI PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK ML-SNAP SPIN
   SRD VORONOI
   USER-ADIOS USER-ATC USER-AWPMD USER-BROWNIAN USER-BOCS CG-DNA CG-SDK
-  USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD
+  USER-COLVARS USER-DIFFRACTION DPD-REACT USER-DRUDE USER-EFF USER-FEP USER-H5MD
   ML-HDNNP USER-INTEL LATBOLTZ USER-MANIFOLD USER-MDI MEAM USER-MESODPD
   USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF OPENMP
   ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP ML-RANN

cmake/presets/mingw-cross.cmake

@@ -2,7 +2,7 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
                  GRANULAR KSPACE LATTE MANYBODY MC MISC ML-IAP MOLECULE OPT
                  PERI POEMS QEQ REPLICA RIGID SHOCK ML-SNAP SPIN SRD VORONOI
                  USER-ATC USER-AWPMD USER-BOCS USER-BROWNIAN CG-DNA CG-SDK
-                 USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP
+                 USER-COLVARS USER-DIFFRACTION DPD-REACT USER-DRUDE USER-EFF USER-FEP
                  ML-HDNNP USER-INTEL USER-MANIFOLD USER-MDI MEAM USER-MESODPD
                  USER-MESONT USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE OPENMP
                  USER-PHONON USER-PTM USER-QTB USER-REACTION REAXFF

cmake/presets/most.cmake

@@ -6,7 +6,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
         GRANULAR KSPACE MANYBODY MC MISC ML-IAP MOLECULE OPT PERI
         PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK ML-SNAP SPIN SRD VORONOI
         USER-BROWNIAN USER-BOCS CG-DNA CG-SDK USER-COLVARS
-        USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP MEAM
+        USER-DIFFRACTION DPD-REACT USER-DRUDE USER-EFF USER-FEP MEAM
         USER-MESODPD USER-MISC USER-MOFFF OPENMP USER-PHONON USER-REACTION
         REAXFF USER-SDPD USER-SPH MACHDYN USER-UEF USER-YAFF USER-DIELECTRIC)
 

doc/src/Build_basics.rst

@@ -130,7 +130,7 @@ package can be compiled to include OpenMP threading.
 
 In addition, there are a few commands in LAMMPS that have native OpenMP
 support included as well.  These are commands in the ``MPIIO``,
-``ML-SNAP``, ``USER-DIFFRACTION``, and ``USER-DPD`` packages.  In addition
+``ML-SNAP``, ``USER-DIFFRACTION``, and ``DPD-REACT`` packages.  In addition
 some packages support OpenMP threading indirectly through the libraries
 they interface to: e.g. ``LATTE``, ``KSPACE``, and ``USER-COLVARS``.
 See the :doc:`Packages details <Packages_details>` page for more

doc/src/Packages_details.rst

@@ -75,7 +75,7 @@ page gives those details.
    * :ref:`USER-COLVARS <PKG-USER-COLVARS>`
    * :ref:`USER-DIELECTRIC <PKG-USER-DIELECTRIC>`
    * :ref:`USER-DIFFRACTION <PKG-USER-DIFFRACTION>`
-   * :ref:`USER-DPD <PKG-USER-DPD>`
+   * :ref:`DPD-REACT <PKG-DPD-REACT>`
    * :ref:`USER-DRUDE <PKG-USER-DRUDE>`
    * :ref:`USER-EFF <PKG-USER-EFF>`
    * :ref:`USER-FEP <PKG-USER-FEP>`
@@ -1424,9 +1424,9 @@ intensities based on kinematic diffraction theory.
 
 ----------
 
-.. _PKG-USER-DPD:
+.. _PKG-DPD-REACT:
 
-USER-DPD package
+DPD-REACT package
 ----------------
 
 **Contents:**
@@ -1446,8 +1446,8 @@ Brennan (ARL).
 
 **Supporting info:**
 
-* src/USER-DPD: filenames -> commands
+* src/DPD-REACT: filenames -> commands
-* /src/USER-DPD/README
+* /src/DPD-REACT/README
 * :doc:`compute dpd <compute_dpd>`
 * :doc:`compute dpd/atom <compute_dpd_atom>`
 * :doc:`fix eos/cv <fix_eos_table>`

doc/src/Packages_user.rst

@@ -51,7 +51,7 @@ package:
 +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
 | :ref:`USER-DIFFRACTION <PKG-USER-DIFFRACTION>` | virtual x-ray and electron diffraction                          | :doc:`compute xrd <compute_xrd>`                                              | USER/diffraction                                     | no      |
 +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
-| :ref:`USER-DPD <PKG-USER-DPD>`                 | reactive dissipative particle dynamics                          | src/USER-DPD/README                                                           | USER/dpd                                             | no      |
+| :ref:`DPD-REACT <PKG-DPD-REACT>`                 | reactive dissipative particle dynamics                          | src/DPD-REACT/README                                                           | USER/dpd                                             | no      |
 +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
 | :ref:`USER-DRUDE <PKG-USER-DRUDE>`             | Drude oscillators                                               | :doc:`Howto drude <Howto_drude>`                                              | USER/drude                                           | no      |
 +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+

doc/src/atom_style.rst

@@ -194,7 +194,7 @@ For the *peri* style, the particles are spherical and each stores a
 per-particle mass and volume.
 
 The *dpd* style is for dissipative particle dynamics (DPD) particles.
-Note that it is part of the USER-DPD package, and is not for use with
+Note that it is part of the DPD-REACT package, and is not for use with
 the :doc:`pair_style dpd or dpd/stat <pair_dpd>` commands, which can
 simply use atom_style atomic.  Atom_style dpd extends DPD particle
 properties with internal temperature (dpdTheta), internal conductive
@@ -354,7 +354,7 @@ The *peri* style is part of the PERI package for Peridynamics.
 
 The *electron* style is part of the USER-EFF package for :doc:`electronic force fields <pair_eff>`.
 
-The *dpd* style is part of the USER-DPD package for dissipative
+The *dpd* style is part of the DPD-REACT package for dissipative
 particle dynamics (DPD).
 
 The *edpd*\ , *mdpd*\ , and *tdpd* styles are part of the USER-MESODPD package

doc/src/compute_dpd.rst

@@ -60,7 +60,7 @@ The vector values will be in energy and temperature :doc:`units <units>`.
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 This command also requires use of the :doc:`atom_style dpd <atom_style>`

doc/src/compute_dpd_atom.rst

@@ -50,7 +50,7 @@ and temperature (:math:`theta`) :doc:`units <units>`.
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 This command also requires use of the :doc:`atom_style dpd <atom_style>`

doc/src/fix_dpd_energy.rst

@@ -56,7 +56,7 @@ examples/PACKAGES/dpd directory.
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 This fix must be used with an additional fix that specifies time

doc/src/fix_eos_cv.rst

@@ -43,7 +43,7 @@ equation of state are possible.
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 This command also requires use of the :doc:`atom_style dpd <atom_style>`

doc/src/fix_eos_table.rst

@@ -102,7 +102,7 @@ one that matches the specified keyword.
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 This command also requires use of the :doc:`atom_style dpd <atom_style>`

doc/src/fix_eos_table_rx.rst

@@ -177,7 +177,7 @@ coefficient.  In this case, the format of the file is as follows:
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 This command also requires use of the :doc:`atom_style dpd <atom_style>`

doc/src/fix_rx.rst

@@ -206,7 +206,7 @@ read_data    data.dpd fix foo_SPECIES NULL Species
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 This command also requires use of the :doc:`atom_style dpd <atom_style>`

doc/src/fix_shardlow.rst

@@ -60,7 +60,7 @@ examples/PACKAGES/dpd directory.
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 This fix is currently limited to orthogonal simulation cell

doc/src/pair_dpd_fdt.rst

@@ -162,7 +162,7 @@ significantly larger timesteps to be taken.
 Restrictions
 """"""""""""
 
-These commands are part of the USER-DPD package.  They are only
+These commands are part of the DPD-REACT package.  They are only
 enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 Pair styles *dpd/fdt* and *dpd/fdt/energy* require use of the

doc/src/pair_exp6_rx.rst

@@ -178,7 +178,7 @@ pair interaction.
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 Related commands

doc/src/pair_multi_lucy.rst

@@ -193,7 +193,7 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 Related commands

doc/src/pair_multi_lucy_rx.rst

@@ -225,7 +225,7 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 Related commands

doc/src/pair_table_rx.rst

@@ -232,7 +232,7 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-This command is part of the USER-DPD package.  It is only enabled if
+This command is part of the DPD-REACT package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 Related commands

doc/src/set.rst

@@ -459,7 +459,7 @@ long range, nonlocal interactions, is set using the *diameter*
 keyword.
 
 Keyword *dpd/theta* sets the internal temperature of a DPD particle as
-defined by the USER-DPD package.  If the specified value is a number
+defined by the DPD-REACT package.  If the specified value is a number
 it must be >= 0.0.  If the specified value is NULL, then the kinetic
 temperature Tkin of each particle is computed as 3/2 k Tkin = KE = 1/2
 m v\^2 = 1/2 m (vx\*vx+vy\*vy+vz\*vz).  Each particle's internal

src/DPD-REACT/fix_shardlow.cpp

@@ -158,7 +158,7 @@ void FixShardlow::setup(int /*vflag*/)
   for (int i = 0; i < modify->nfix; i++)
     if (strstr(modify->fix[i]->style,"nvt") || strstr(modify->fix[i]->style,"npt") ||
         strstr(modify->fix[i]->style,"gle") || strstr(modify->fix[i]->style,"gld"))
-      error->all(FLERR,"Cannot use constant temperature integration routines with USER-DPD.");
+      error->all(FLERR,"Cannot use constant temperature integration routines with DPD-REACT.");
 
   for (int i = 0; i < modify->nfix; i++) {
     if (utils::strmatch(modify->fix[i]->style,"^shardlow")) fixShardlow = true;

src/Depend.sh

@@ -127,7 +127,7 @@ if (test $1 = "CG-SDK") then
   depend OPENMP
 fi
 
-if (test $1 = "USER-DPD") then
+if (test $1 = "DPD-REACT") then
   depend KOKKOS
 fi
 

src/KOKKOS/atom_kokkos.cpp

@@ -83,7 +83,7 @@ AtomKokkos::~AtomKokkos()
   memoryKK->destroy_kokkos(k_fm, fm);
   memoryKK->destroy_kokkos(k_fm_long, fm_long);
 
-  // USER-DPD package
+  // DPD-REACT package
   memoryKK->destroy_kokkos(k_uCond,uCond);
   memoryKK->destroy_kokkos(k_uMech,uMech);
   memoryKK->destroy_kokkos(k_uChem,uChem);

src/KOKKOS/atom_kokkos.h

@@ -61,7 +61,7 @@ class AtomKokkos : public Atom {
   DAT::tdual_f_array k_fm;
   DAT::tdual_f_array k_fm_long;
 
-// USER-DPD package
+// DPD-REACT package
   DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew,
                        k_rho,k_dpdTheta,k_duChem;
 

src/Makefile

@@ -52,7 +52,7 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
 	  python qeq replica rigid shock ml-snap spin srd voronoi
 
 PACKUSER = user-adios user-atc user-awpmd user-brownian user-bocs cg-dna \
-	   cg-sdk user-colvars user-dielectric user-diffraction user-dpd user-drude \
+	   cg-sdk user-colvars user-dielectric user-diffraction dpd-react user-drude \
 	   user-eff user-fep user-h5md ml-hdnnp user-intel latboltz user-manifold \
 	   user-mdi meam user-mesodpd user-mesont user-mgpt user-misc \
 	   user-mofff user-molfile user-netcdf openmp user-phonon \

src/atom.cpp

@@ -169,7 +169,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   cs = csforce = vforce = nullptr;
   etag = nullptr;
 
-  // USER-DPD package
+  // DPD-REACT package
 
   uCond = uMech = uChem = uCG = uCGnew = nullptr;
   duChem = dpdTheta = nullptr;
@@ -472,7 +472,7 @@ void Atom::peratom_create()
   add_peratom("ervelforce",&ervelforce,DOUBLE,0);
   add_peratom("etag",&etag,INT,0);
 
-  // USER-DPD package
+  // DPD-REACT package
 
   add_peratom("dpdTheta",&dpdTheta,DOUBLE,0);
   add_peratom("uCond",&uCond,DOUBLE,0);

src/atom.h

@@ -122,7 +122,7 @@ class Atom : protected Pointers {
   double **cs, **csforce, **vforce;
   int *etag;
 
-  // USER-DPD package
+  // DPD-REACT package
 
   double *uCond, *uMech, *uChem, *uCGnew, *uCG;
   double *duChem;

src/neigh_list.cpp

@@ -84,7 +84,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)
   kk2cpu = 0;
   execution_space = Host;
 
-  // USER-DPD package
+  // DPD-REACT package
 
   np = nullptr;
 

src/neigh_list.h

@@ -95,7 +95,7 @@ class NeighList : protected Pointers {
   int kokkos;    // 1 if list stores Kokkos data
   ExecutionSpace execution_space;
 
-  // USER-DPD package and Shardlow Splitting Algorithm (SSA) support
+  // DPD-REACT package and Shardlow Splitting Algorithm (SSA) support
 
   class NPair *np;    // ptr to NPair instance I depend on
 

src/neigh_request.h

@@ -70,7 +70,7 @@ class NeighRequest : protected Pointers {
   int intel;           // set by USER-INTEL package
   int kokkos_host;     // set by KOKKOS package
   int kokkos_device;
-  int ssa;          // set by USER-DPD package, for Shardlow lists
+  int ssa;          // set by DPD-REACT package, for Shardlow lists
   int cut;          // 1 if use a non-standard cutoff length
   double cutoff;    // special cutoff distance for this list
 

unittest/cplusplus/test_lammps_class.cpp

@@ -135,7 +135,7 @@ TEST_F(LAMMPS_plain, TestStyles)
     found = lmp->match_style("atom", "wavepacket");
     EXPECT_STREQ(found, "USER-AWPMD");
     found = lmp->match_style("atom", "dpd");
-    EXPECT_STREQ(found, "USER-DPD");
+    EXPECT_STREQ(found, "DPD-REACT");
     found = lmp->match_style("atom", "edpd");
     EXPECT_STREQ(found, "USER-MESODPD");
     found = lmp->match_style("atom", "mdpd");