Merge branch 'develop' into collected-small-fixes

doc/src/fix_deposit.rst

@@ -17,12 +17,16 @@ Syntax
 * M = insert a single atom or molecule every M steps
 * seed = random # seed (positive integer)
 * one or more keyword/value pairs may be appended to args
-* keyword = *region* or *id* or *global* or *local* or *near* or *gaussian* or *attempt* or *rate* or *vx* or *vy* or *vz* or *target* or *mol* or *molfrac* or *rigid* or *shake* or *orient* or *units*
+* keyword = *region* or *var* or *set* or *id* or *global* or *local* or *near* or *gaussian* or *attempt* or *rate* or *vx* or *vy* or *vz* or *target* or *mol* or *molfrac* or *rigid* or *shake* or *orient* or *units*
 
   .. parsed-literal::
 
        *region* value = region-ID
          region-ID = ID of region to use as insertion volume
+       *var* value = name = variable name to evaluate for test of atom creation
+       *set* values = dim name
+         dim = *x* or *y* or *z*
+         name = name of variable to set with x, y, or z atom position
        *id* value = *max* or *next*
          max = atom ID for new atom(s) is max ID of all current atoms plus one
          next = atom ID for new atom(s) increments by one for every deposition
@@ -193,17 +197,19 @@ simulation that is "nearby" the chosen x,y position.  In this context,
 particles is less than the *delta* setting.
 
 Once a trial x,y,z position has been selected, the insertion is only
-performed if no current atom in the simulation is within a distance R
+performed if both the *near* and *var* keywords are satisfied (see below).
-of any atom in the new particle, including the effect of periodic
+If either the *near* or the *var* keyword is not satisfied, a new random
-boundary conditions if applicable.  R is defined by the *near*
+position within the insertion volume is chosen and another trial is made.
-keyword.  Note that the default value for R is 0.0, which will allow
+Up to Q attempts are made.  If one or more particle insertions are not
-atoms to strongly overlap if you are inserting where other atoms are
+successful, LAMMPS prints a warning message.
-present.  This distance test is performed independently for each atom
+
-in an inserted molecule, based on the randomly rotated configuration
+The *near* keyword ensures that no current atom in the simulation is within
-of the molecule.  If this test fails, a new random position within the
+a distance R of any atom in the new particle, including the effect of
-insertion volume is chosen and another trial is made.  Up to Q
+periodic boundary conditions if applicable.  Note that the default value
-attempts are made.  If the particle is not successfully inserted,
+for R is 0.0, which will allow atoms to strongly overlap if you are
-LAMMPS prints a warning message.
+inserting where other atoms are present.  This distance test is performed
+independently for each atom in an inserted molecule, based on the randomly
+rotated configuration of the molecule.
 
 .. note::
 
@@ -214,6 +220,24 @@ LAMMPS prints a warning message.
    existing particle.  LAMMPS will issue a warning if R is smaller than
    this value, based on the radii of existing and inserted particles.
 
+The *var* and *set* keywords can be used together to provide a criterion
+for accepting or rejecting the addition of an individual atom, based on its
+coordinates.  The *name* specified for the *var* keyword is the name of an
+:doc:`equal-style variable <variable>` that should evaluate to a zero or
+non-zero value based on one or two or three variables that will store the
+*x*, *y*, or *z* coordinates of an atom (one variable per coordinate).  If
+used, these other variables must be :doc:`internal-style variables
+<variable>` defined in the input script; their initial numeric value can be
+anything. They must be internal-style variables, because this command
+resets their values directly.  The *set* keyword is used to identify the
+names of these other variables, one variable for the *x*-coordinate of a
+created atom, one for *y*, and one for *z*.  When an atom is created, its
+:math:`(x,y,z)` coordinates become the values for any *set* variable that
+is defined.  The *var* variable is then evaluated.  If the returned value
+is 0.0, the atom is not created.  If it is non-zero, the atom is created.
+For an example of how to use these keywords, see the
+:doc:`create_atoms <create_atoms>`command.
+
 The *rate* option moves the insertion volume in the z direction (3d)
 or y direction (2d).  This enables particles to be inserted from a
 successively higher height over time.  Note that this parameter is

python/lammps/core.py

@@ -379,8 +379,9 @@ class lammps(object):
           for i in range(narg):
             if type(cmdargs[i]) is str:
               cmdargs[i] = cmdargs[i].encode()
-          cargs = (c_char_p*narg)(*cmdargs)
+          cargs = (c_char_p*(narg+1))(*cmdargs)
-          self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, MPI_Comm, c_void_p]
+          cargs[narg] = None
+          self.lib.lammps_open.argtypes = [c_int, c_char_p*(narg+1), MPI_Comm, c_void_p]
         else:
           self.lib.lammps_open.argtypes = [c_int, c_char_p, MPI_Comm, c_void_p]
 
@@ -399,8 +400,9 @@ class lammps(object):
           for i in range(narg):
             if type(cmdargs[i]) is str:
               cmdargs[i] = cmdargs[i].encode()
-          cargs = (c_char_p*narg)(*cmdargs)
+          cargs = (c_char_p*(narg+1))(*cmdargs)
-          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, c_void_p]
+          cargs[narg] = None
+          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*(narg+1), c_void_p]
           self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None))
         else:
           self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p, c_void_p]

src/KOKKOS/kokkos.cpp

@@ -34,46 +34,10 @@
 #endif
 
 #ifdef LMP_KOKKOS_GPU
-
+#if (OPEN_MPI) && (OMPI_MAJOR_VERSION >= 2)
-// for detecting GPU-aware MPI support:
-// the variable int have_gpu_aware
-// - is  1 if GPU-aware MPI support is available
-// - is  0 if GPU-aware MPI support is unavailable
-// - is -1 if GPU-aware MPI support is unknown
-
-#define GPU_AWARE_UNKNOWN static int have_gpu_aware = -1;
-
-// TODO HIP: implement HIP-aware MPI support (UCX) detection
-#if defined(KOKKOS_ENABLE_HIP) || defined(KOKKOS_ENABLE_SYCL) || defined(KOKKOS_ENABLE_OPENMPTARGET)
-GPU_AWARE_UNKNOWN
-#elif defined(KOKKOS_ENABLE_CUDA)
-
-// OpenMPI supports detecting GPU-aware MPI as of version 2.0.0
-
-#if (OPEN_MPI)
-#if (OMPI_MAJOR_VERSION >= 2)
-
 #include <mpi-ext.h>
-
+#endif
-#if defined(MPIX_CUDA_AWARE_SUPPORT) && MPIX_CUDA_AWARE_SUPPORT
+#endif
-static int have_gpu_aware = 1;
-#elif defined(MPIX_CUDA_AWARE_SUPPORT) && !MPIX_CUDA_AWARE_SUPPORT
-static int have_gpu_aware = 0;
-#else
-GPU_AWARE_UNKNOWN
-#endif // defined(MPIX_CUDA_AWARE_SUPPORT)
-
-#else // old OpenMPI
-GPU_AWARE_UNKNOWN
-#endif // (OMPI_MAJOR_VERSION >=2)
-
-#else // unknown MPI library
-GPU_AWARE_UNKNOWN
-#endif // OPEN_MPI
-
-#endif // KOKKOS_ENABLE_CUDA
-
-#endif // LMP_ENABLE_DEVICE
 
 using namespace LAMMPS_NS;
 
@@ -243,8 +207,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   // default settings for package kokkos command
 
   binsize = 0.0;
-#ifdef KOKKOS_ENABLE_CUDA
+#if defined(LMP_KOKKOS_GPU)
-  // TODO HIP: implement HIP-aware MPI testing
   gpu_aware_flag = 1;
 #else
   gpu_aware_flag = 0;
@@ -282,70 +245,111 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 #ifdef LMP_KOKKOS_GPU
 
   // check and warn about GPU-aware MPI availability when using multiple MPI tasks
-  // change default only if we can safely detect that GPU-aware MPI is not available
+  // change default only if we can detect that GPU-aware MPI is not available
 
   int nmpi = 0;
   MPI_Comm_size(world,&nmpi);
   if (nmpi > 1) {
 
-#if defined(MPI_VERSION) && (MPI_VERSION > 2)
+    // for detecting GPU-aware MPI support:
-    // Check for IBM Spectrum MPI
+    // the variable int have_gpu_aware
+    // - is  1 if GPU-aware MPI support is available
+    // - is  0 if GPU-aware MPI support is unavailable
+    // - is -1 if GPU-aware MPI support is unknown
 
-    int len;
+    int have_gpu_aware = -1;
-    char mpi_version[MPI_MAX_LIBRARY_VERSION_STRING];
-    MPI_Get_library_version(mpi_version, &len);
-    if (strstr(&mpi_version[0], "Spectrum") != nullptr) {
-      gpu_aware_flag = 0;
-      char* str;
-      if ((str = getenv("OMPI_MCA_pml_pami_enable_cuda")))
-        if ((strcmp(str,"1") == 0)) {
-          have_gpu_aware = 1;
-          gpu_aware_flag = 1;
-        }
 
-      if (!gpu_aware_flag)
+    // OpenMPI
-        if (me == 0)
+
-          error->warning(FLERR,"The Spectrum MPI '-gpu' flag is not set. Disabling GPU-aware MPI");
+#if (OPEN_MPI)
-    }
+#if (OMPI_MAJOR_VERSION >= 2)
+
+#if defined(KOKKOS_ENABLE_CUDA)
+#if defined(OMPI_HAVE_MPI_EXT_CUDA) && OMPI_HAVE_MPI_EXT_CUDA
+    have_gpu_aware = MPIX_Query_cuda_support();
 #endif
+#endif
+
+#if defined(KOKKOS_ENABLE_HIP)
+#if defined(OMPI_HAVE_MPI_EXT_ROCM) && OMPI_HAVE_MPI_EXT_ROCM
+    have_gpu_aware = MPIX_Query_rocm_support();
+#elif (OMPI_MAJOR_VERSION < 5)
+    have_gpu_aware = 0;
+#endif
+#endif
+
+#else
+    have_gpu_aware = 0;
+#endif // OMPI_MAJOR_VERSION >= 2
 
     if (gpu_aware_flag == 1 && have_gpu_aware == 0) {
       if (me == 0)
         error->warning(FLERR,"Turning off GPU-aware MPI since it is not detected, "
                        "use '-pk kokkos gpu/aware on' to override");
       gpu_aware_flag = 0;
-    } else if (have_gpu_aware == -1) { // maybe we are dealing with MPICH, MVAPICH2 or some derivative?
+    }
+
+#endif // OPEN_MPI
+
+    // IBM Spectrum MPI
+
+#if defined(MPI_VERSION) && (MPI_VERSION > 2)
+
+    int len;
+    char mpi_version[MPI_MAX_LIBRARY_VERSION_STRING];
+    MPI_Get_library_version(mpi_version, &len);
+    if (strstr(&mpi_version[0], "Spectrum") != nullptr) {
+      char* str;
+      have_gpu_aware = 0;
+      if ((str = getenv("OMPI_MCA_pml_pami_enable_cuda")))
+        if ((strcmp(str,"1") == 0))
+          have_gpu_aware = 1;
+
+      if (!have_gpu_aware) {
+        if (me == 0)
+          error->warning(FLERR,"The Spectrum MPI '-gpu' flag is not set. Disabling GPU-aware MPI");
+        gpu_aware_flag = 0;
+      }
+    }
+#endif
+
+    if (have_gpu_aware == -1) {
       // MVAPICH2
 #if defined(MPICH) && defined(MVAPICH2_VERSION)
       char* str;
-      gpu_aware_flag = 0;
+      have_gpu_aware = 0;
       if ((str = getenv("MV2_USE_CUDA")))
         if ((strcmp(str,"1") == 0))
-          gpu_aware_flag = 1;
+          have_gpu_aware = 1;
 
-      if (!gpu_aware_flag)
+      if (!have_gpu_aware) {
         if (me == 0)
           error->warning(FLERR,"MVAPICH2 'MV2_USE_CUDA' environment variable is not set. Disabling GPU-aware MPI");
-    // pure MPICH or some unsupported MPICH derivative
+        gpu_aware_flag = 0;
+      }
+      // pure MPICH or some MPICH derivative
+      // check for Cray MPICH which has GPU-aware support
 #elif defined(MPICH) && !defined(MVAPICH2_VERSION)
       char* str;
-      gpu_aware_flag = 0;
+      have_gpu_aware = 0;
       if ((str = getenv("MPICH_GPU_SUPPORT_ENABLED")))
         if ((strcmp(str,"1") == 0))
-          gpu_aware_flag = 1;
+          have_gpu_aware = 1;
 
-      if (!gpu_aware_flag && me == 0)
+      if (!have_gpu_aware) {
+        if (me == 0)
           error->warning(FLERR,"Detected MPICH. Disabling GPU-aware MPI");
+        gpu_aware_flag = 0;
+      }
 #else
       if (me == 0)
         error->warning(FLERR,"Kokkos with GPU-enabled backend assumes GPU-aware MPI is available,"
                        " but cannot determine if this is the case\n         try"
                        " '-pk kokkos gpu/aware off' if getting segmentation faults");
-
 #endif
-    } // if (-1 == have_gpu_aware)
+    }
   } // nmpi > 0
-#endif // LMP_ENABLE_DEVICE
+#endif // LMP_KOKKOS_GPU
 
 #ifdef KILL_KOKKOS_ON_SIGSEGV
   signal(SIGSEGV, my_signal_handler);

src/ML-PACE/pair_pace_extrapolation.cpp

@@ -202,8 +202,10 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
     // jnum(0) = 50
     // jlist(neigh ind of 0-atom) = [1,2,10,7,99,25, .. 50 element in total]
     try {
-      if (flag_compute_extrapolation_grade)
+      if (flag_compute_extrapolation_grade) {
+        aceimpl->ace->compute_projections = true;
         aceimpl->ace->compute_atom(i, x, type, jnum, jlist);
+      }
       else
         aceimpl->rec_ace->compute_atom(i, x, type, jnum, jlist);
     } catch (std::exception &e) {

src/angle_write.cpp

@@ -123,11 +123,9 @@ void AngleWrite::command(int narg, char **arg)
 
   if (comm->me == 0) {
     // set up new LAMMPS instance with dummy system to evaluate angle potential
-    const char *args[] = {"AngleWrite", "-nocite", "-echo",   "none",
+    LAMMPS::argv args = {"AngleWrite", "-nocite", "-echo",   "none",
                          "-log",       "none",    "-screen", "none"};
-    char **argv = (char **) args;
+    LAMMPS *writer = new LAMMPS(args, singlecomm);
-    int argc = sizeof(args) / sizeof(char *);
-    LAMMPS *writer = new LAMMPS(argc, argv, singlecomm);
 
     // create dummy system replicating angle style settings
     writer->input->one(fmt::format("units {}", update->unit_style));

src/dihedral_write.cpp

@@ -124,12 +124,8 @@ void DihedralWrite::command(int narg, char **arg)
 
   if (comm->me == 0) {
     // set up new LAMMPS instance with dummy system to evaluate dihedral potential
-    //    const char *args[] = {"DihedralWrite", "-nocite", "-echo",   "none",
+    LAMMPS::argv args = {"DihedralWrite", "-nocite", "-echo", "screen", "-log", "none"};
-    //                          "-log",          "none",    "-screen", "none"};
+    LAMMPS *writer = new LAMMPS(args, singlecomm);
-    const char *args[] = {"DihedralWrite", "-nocite", "-echo", "screen", "-log", "none"};
-    char **argv = (char **) args;
-    int argc = sizeof(args) / sizeof(char *);
-    LAMMPS *writer = new LAMMPS(argc, argv, singlecomm);
 
     // create dummy system replicating dihedral style settings
     writer->input->one(fmt::format("units {}", update->unit_style));

src/fix_deposit.cpp

@@ -20,6 +20,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
+#include "input.h"
 #include "lattice.h"
 #include "math_const.h"
 #include "math_extra.h"
@@ -29,6 +30,7 @@
 #include "random_park.h"
 #include "region.h"
 #include "update.h"
+#include "variable.h"
 
 #include <cmath>
 #include <cstring>
@@ -209,6 +211,10 @@ FixDeposit::~FixDeposit()
   delete [] idrigid;
   delete [] idshake;
   delete [] idregion;
+  delete [] vstr;
+  delete [] xstr;
+  delete [] ystr;
+  delete [] zstr;
   memory->destroy(coords);
   memory->destroy(imageflags);
 }
@@ -226,6 +232,8 @@ int FixDeposit::setmask()
 
 void FixDeposit::init()
 {
+  warnflag = 1;
+
   // set index and check validity of region
 
   iregion = domain->get_region_by_id(idregion);
@@ -361,6 +369,8 @@ void FixDeposit::pre_exchange()
       } while (iregion->match(coord[0],coord[1],coord[2]) == 0);
     } else error->all(FLERR,"Unknown particle distribution in fix deposit");
 
+    if (varflag && vartest(coord[0],coord[1],coord[2]) == 0) continue;
+
     // adjust vertical coord by offset
 
     if (dimension == 2) coord[1] += offset;
@@ -583,8 +593,10 @@ void FixDeposit::pre_exchange()
 
   // warn if not successful b/c too many attempts
 
-  if (!success && comm->me == 0)
+  if (warnflag && !success && comm->me == 0) {
-    error->warning(FLERR,"Particle deposition was unsuccessful");
+    error->warning(FLERR,"One or more particle depositions were unsuccessful");
+    warnflag = 0;
+  }
 
   // reset global natoms,nbonds,etc
   // increment maxtag_all and maxmol_all if necessary
@@ -661,6 +673,8 @@ void FixDeposit::options(int narg, char **arg)
 
   iregion = nullptr;
   idregion = nullptr;
+  varflag = 0;
+  vstr = xstr = ystr = zstr = nullptr;
   mode = ATOM;
   molfrac = nullptr;
   rigidflag = 0;
@@ -680,6 +694,7 @@ void FixDeposit::options(int narg, char **arg)
   scaleflag = 1;
   targetflag = 0;
   orientflag = 0;
+  warnflag = 1;
   rx = 0.0;
   ry = 0.0;
   rz = 0.0;
@@ -693,6 +708,27 @@ void FixDeposit::options(int narg, char **arg)
       idregion = utils::strdup(arg[iarg+1]);
       iarg += 2;
 
+    } else if (strcmp(arg[iarg], "var") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix deposit var", error);
+      delete[] vstr;
+      vstr = utils::strdup(arg[iarg + 1]);
+      varflag = 1;
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "set") == 0) {
+      if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deposit set", error);
+      if (strcmp(arg[iarg + 1], "x") == 0) {
+        delete[] xstr;
+        xstr = utils::strdup(arg[iarg + 2]);
+      } else if (strcmp(arg[iarg + 1], "y") == 0) {
+        delete[] ystr;
+        ystr = utils::strdup(arg[iarg + 2]);
+      } else if (strcmp(arg[iarg + 1], "z") == 0) {
+        delete[] zstr;
+        zstr = utils::strdup(arg[iarg + 2]);
+      } else
+        error->all(FLERR, "Unknown fix deposit set option {}", arg[iarg + 2]);
+      iarg += 3;
+
     } else if (strcmp(arg[iarg],"mol") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command");
       int imol = atom->find_molecule(arg[iarg+1]);
@@ -815,6 +851,39 @@ void FixDeposit::options(int narg, char **arg)
       iarg += 4;
     } else error->all(FLERR,"Illegal fix deposit command");
   }
+
+  // error check and further setup for variable test
+
+  if (!vstr && (xstr || ystr || zstr))
+    error->all(FLERR, "Incomplete use of variables in fix deposit command");
+  if (vstr && (!xstr && !ystr && !zstr))
+    error->all(FLERR, "Incomplete use of variables in fix deposit command");
+
+  if (varflag) {
+    vvar = input->variable->find(vstr);
+    if (vvar < 0) error->all(FLERR, "Variable {} for fix deposit does not exist", vstr);
+    if (!input->variable->equalstyle(vvar))
+      error->all(FLERR, "Variable for fix deposit is invalid style");
+
+    if (xstr) {
+      xvar = input->variable->find(xstr);
+      if (xvar < 0) error->all(FLERR, "Variable {} for fix deposit does not exist", xstr);
+      if (!input->variable->internalstyle(xvar))
+        error->all(FLERR, "Variable for fix deposit is invalid style");
+    }
+    if (ystr) {
+      yvar = input->variable->find(ystr);
+      if (yvar < 0) error->all(FLERR, "Variable {} for fix deposit does not exist", ystr);
+      if (!input->variable->internalstyle(yvar))
+        error->all(FLERR, "Variable for fix deposit is invalid style");
+    }
+    if (zstr) {
+      zvar = input->variable->find(zstr);
+      if (zvar < 0) error->all(FLERR, "Variable {} for fix deposit does not exist", zstr);
+      if (!input->variable->internalstyle(zvar))
+        error->all(FLERR, "Variable for fix deposit is invalid style");
+    }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -908,3 +977,20 @@ void *FixDeposit::extract(const char *str, int &itype)
 
   return nullptr;
 }
+
+/* ----------------------------------------------------------------------
+   test a generated atom position against variable evaluation
+   first set x,y,z values in internal variables
+------------------------------------------------------------------------- */
+
+int FixDeposit::vartest(double x, double y, double z)
+{
+  if (xstr) input->variable->internal_set(xvar, x);
+  if (ystr) input->variable->internal_set(yvar, y);
+  if (zstr) input->variable->internal_set(zvar, z);
+
+  double value = input->variable->compute_equal(vvar);
+
+  if (value == 0.0) return 0;
+  return 1;
+}

src/fix_deposit.h

@@ -40,7 +40,8 @@ class FixDeposit : public Fix {
  private:
   int ninsert, ntype, nfreq, seed;
   int globalflag, localflag, maxattempt, rateflag, scaleflag, targetflag;
-  int mode, rigidflag, shakeflag, idnext, distflag, orientflag;
+  int mode, rigidflag, shakeflag, idnext, distflag, orientflag, warnflag;
+  int varflag, vvar, xvar, yvar, zvar;
   double lo, hi, deltasq, nearsq, rate, sigma;
   double vxlo, vxhi, vylo, vyhi, vzlo, vzhi;
   double xlo, xhi, ylo, yhi, zlo, zhi, xmid, ymid, zmid;
@@ -48,6 +49,8 @@ class FixDeposit : public Fix {
   class Region *iregion;
   char *idregion;
   char *idrigid, *idshake;
+  char *vstr, *xstr, *ystr, *zstr;
+  char *xstr_copy, *ystr_copy, *zstr_copy;
 
   class Molecule **onemols;
   int nmol, natom_max;
@@ -64,6 +67,7 @@ class FixDeposit : public Fix {
 
   void find_maxid();
   void options(int, char **);
+  int vartest(double, double, double); // evaluate a variable with new atom position
 };
 
 }    // namespace LAMMPS_NS

src/lammps.cpp

@@ -109,6 +109,15 @@ using namespace LAMMPS_NS;
  * The specifics of setting up and running a simulation are handled by the
  * individual component class instances. */
 
+/** Create a LAMMPS simulation instance
+ *
+ * \param args list of arguments
+ * \param communicator MPI communicator used by this LAMMPS instance
+ */
+LAMMPS::LAMMPS(argv & args, MPI_Comm communicator) :
+  LAMMPS(args.size(), argv_pointers(args).data(), communicator) {
+}
+
 /** Create a LAMMPS simulation instance
  *
  * The LAMMPS constructor starts up a simulation by allocating all
@@ -212,7 +221,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   suffix = suffix2 = nullptr;
   suffix_enable = 0;
   pair_only_flag = 0;
-  if (arg) exename = arg[0];
+  if (arg) exename = utils::strdup(arg[0]);
   else exename = nullptr;
   packargs = nullptr;
   num_package = 0;
@@ -802,6 +811,7 @@ LAMMPS::~LAMMPS() noexcept(false)
   delete memory;
 
   delete pkg_lists;
+  delete[] exename;
 }
 
 /* ----------------------------------------------------------------------
@@ -1468,3 +1478,17 @@ void LAMMPS::print_config(FILE *fp)
   }
   fputs("\n\n",fp);
 }
+
+/** Create vector of argv string pointers including terminating nullptr element
+ *
+ * \param args list of arguments
+ */
+std::vector<char*> LAMMPS::argv_pointers(argv & args){
+  std::vector<char*> r;
+  r.reserve(args.size()+1);
+  for(auto & a : args) {
+    r.push_back((char*)a.data());
+  }
+  r.push_back(nullptr);
+  return r;
+}

src/lammps.h

@@ -16,6 +16,8 @@
 
 #include <cstdio>
 #include <mpi.h>
+#include <string>
+#include <vector>
 
 namespace LAMMPS_NS {
 
@@ -84,6 +86,10 @@ class LAMMPS {
   static const char *git_branch();
   static const char *git_descriptor();
 
+  using argv = std::vector<std::string>;
+  static std::vector<char*> argv_pointers(argv & args);
+
+  LAMMPS(argv & args, MPI_Comm);
   LAMMPS(int, char **, MPI_Comm);
   ~LAMMPS() noexcept(false);
   void create();

unittest/c-library/test_library_commands.cpp

@@ -26,10 +26,11 @@ protected:
     void SetUp() override
     {
         const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite",
-                              "-var",        "x",    "2",    "-var",  "zpos",   "1.5"};
+                              "-var",        "x",    "2",    "-var",  "zpos",   "1.5",
+                              nullptr};
 
         char **argv = (char **)args;
-        int argc    = sizeof(args) / sizeof(char *);
+        int argc    = (sizeof(args) / sizeof(char *)) - 1;
 
         ::testing::internal::CaptureStdout();
         lmp                = lammps_open_no_mpi(argc, argv, nullptr);

unittest/c-library/test_library_config.cpp

@@ -29,10 +29,11 @@ protected:
     {
         const char *args[] = {"LAMMPS_test", "-log",      "none",
                               "-echo",       "screen",    "-nocite",
-                              "-var",        "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
+                              "-var",        "input_dir", STRINGIFY(TEST_INPUT_FOLDER),
+                              nullptr};
 
         char **argv = (char **)args;
-        int argc    = sizeof(args) / sizeof(char *);
+        int argc    = (sizeof(args) / sizeof(char *)) - 1;
 
         ::testing::internal::CaptureStdout();
         lmp = lammps_open_no_mpi(argc, argv, nullptr);

unittest/c-library/test_library_external.cpp

@@ -64,9 +64,9 @@ static void callback(void *handle, step_t timestep, int nlocal, tag_t *, double
 
 TEST(lammps_external, callback)
 {
-    const char *args[] = {"liblammps", "-log", "none", "-nocite"};
+    const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
     char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
+    int argc           = (sizeof(args) / sizeof(char *)) - 1;
 
     ::testing::internal::CaptureStdout();
     void *handle       = lammps_open_no_mpi(argc, argv, nullptr);
@@ -131,9 +131,9 @@ TEST(lammps_external, callback)
 
 TEST(lammps_external, array)
 {
-    const char *args[] = {"liblammps", "-log", "none", "-nocite"};
+    const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
     char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
+    int argc           = (sizeof(args) / sizeof(char *)) - 1;
 
     ::testing::internal::CaptureStdout();
     void *handle       = lammps_open_no_mpi(argc, argv, nullptr);

unittest/c-library/test_library_mpi.cpp

@@ -34,9 +34,9 @@ TEST(MPI, global_box)
     int boxflag;
 
     ::testing::internal::CaptureStdout();
-    const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"};
+    const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
     char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
+    int argc           = (sizeof(args) / sizeof(char *)) - 1;
     void *lmp          = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
     lammps_command(lmp, "units           lj");
     lammps_command(lmp, "atom_style      atomic");
@@ -77,9 +77,9 @@ TEST(MPI, sub_box)
     int boxflag;
 
     ::testing::internal::CaptureStdout();
-    const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"};
+    const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
     char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
+    int argc           = (sizeof(args) / sizeof(char *)) - 1;
     void *lmp          = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
     lammps_command(lmp, "units           lj");
     lammps_command(lmp, "atom_style      atomic");
@@ -143,9 +143,9 @@ TEST(MPI, split_comm)
 
     MPI_Comm_split(MPI_COMM_WORLD, color, key, &newcomm);
 
-    const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"};
+    const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
     char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
+    int argc           = (sizeof(args) / sizeof(char *)) - 1;
     void *lmp          = lammps_open(argc, argv, newcomm, nullptr);
     lammps_command(lmp, "units           lj");
     lammps_command(lmp, "atom_style      atomic");
@@ -173,9 +173,9 @@ TEST(MPI, multi_partition)
     MPI_Comm_rank(MPI_COMM_WORLD, &me);
 
     const char *args[] = {"LAMMPS_test", "-log",   "none",    "-partition", "4x1",
-                          "-echo",       "screen", "-nocite", "-in",        "none"};
+                          "-echo",       "screen", "-nocite", "-in",        "none", nullptr};
     char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
+    int argc           = (sizeof(args) / sizeof(char *)) - 1;
     void *lmp          = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
 
     lammps_command(lmp, "units           lj");
@@ -205,9 +205,9 @@ protected:
 
     void SetUp() override
     {
-        const char *args[] = {testbinary, "-log", "none", "-echo", "screen", "-nocite"};
+        const char *args[] = {testbinary, "-log", "none", "-echo", "screen", "-nocite", nullptr};
         char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
+        int argc           = (sizeof(args) / sizeof(char *)) - 1;
         if (!verbose) ::testing::internal::CaptureStdout();
         lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
         InitSystem();

unittest/c-library/test_library_open.cpp

@@ -39,9 +39,9 @@ TEST(lammps_open, null_args)
 
 TEST(lammps_open, with_args)
 {
-    const char *args[] = {"liblammps", "-log", "none", "-nocite"};
+    const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
     char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
+    int argc           = (sizeof(args) / sizeof(char *)) - 1;
 
     // MPI is already initialized
     MPI_Comm mycomm;
@@ -78,9 +78,9 @@ TEST(lammps_open, with_args)
 TEST(lammps_open, with_kokkos)
 {
     if (!LAMMPS_NS::LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
-    const char *args[] = {"liblammps", "-k", "on", "t", "2", "-sf", "kk", "-log", "none"};
+    const char *args[] = {"liblammps", "-k", "on", "t", "2", "-sf", "kk", "-log", "none", nullptr};
     char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
+    int argc           = (sizeof(args) / sizeof(char *)) - 1;
 
     ::testing::internal::CaptureStdout();
     void *alt_ptr;
@@ -108,9 +108,9 @@ TEST(lammps_open, with_kokkos)
 
 TEST(lammps_open_no_mpi, no_screen)
 {
-    const char *args[] = {"liblammps", "-log", "none", "-screen", "none", "-nocite"};
+    const char *args[] = {"liblammps", "-log", "none", "-screen", "none", "-nocite", nullptr};
     char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
+    int argc           = (sizeof(args) / sizeof(char *)) - 1;
 
     ::testing::internal::CaptureStdout();
     void *alt_ptr;
@@ -139,9 +139,9 @@ TEST(lammps_open_no_mpi, with_omp)
 {
     if (!LAMMPS_NS::LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
     const char *args[] = {"liblammps", "-pk", "omp",  "2",    "neigh",  "no",
-                          "-sf",       "omp", "-log", "none", "-nocite"};
+                          "-sf",       "omp", "-log", "none", "-nocite", nullptr};
     char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
+    int argc           = (sizeof(args) / sizeof(char *)) - 1;
 
     ::testing::internal::CaptureStdout();
     void *alt_ptr;
@@ -201,9 +201,9 @@ TEST(lammps_open_fortran, no_args)
 
 TEST(lammps_open_no_mpi, lammps_error)
 {
-    const char *args[] = {"liblammps", "-log", "none", "-nocite"};
+    const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
     char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
+    int argc           = (sizeof(args) / sizeof(char *)) - 1;
 
     ::testing::internal::CaptureStdout();
     void *alt_ptr;

unittest/c-library/test_library_properties.cpp

@@ -33,10 +33,11 @@ protected:
     {
         const char *args[] = {"LAMMPS_test", "-log",      "none",
                               "-echo",       "screen",    "-nocite",
-                              "-var",        "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
+                              "-var",        "input_dir", STRINGIFY(TEST_INPUT_FOLDER),
+                              nullptr};
 
         char **argv = (char **)args;
-        int argc    = sizeof(args) / sizeof(char *);
+        int argc    = (sizeof(args) / sizeof(char *)) - 1;
 
         ::testing::internal::CaptureStdout();
         lmp                = lammps_open_no_mpi(argc, argv, nullptr);
@@ -551,10 +552,10 @@ protected:
 
     void SetUp() override
     {
-        const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"};
+        const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
 
         char **argv = (char **)args;
-        int argc    = sizeof(args) / sizeof(char *);
+        int argc    = (sizeof(args) / sizeof(char *)) - 1;
 
         ::testing::internal::CaptureStdout();
         lmp                = lammps_open_no_mpi(argc, argv, nullptr);
@@ -632,10 +633,10 @@ TEST(SystemSettings, kokkos)
 
     // clang-format off
     const char *args[] = {"SystemSettings", "-log", "none", "-echo", "screen", "-nocite",
-                          "-k", "on", "t", "4", "-sf", "kk"};
+                          "-k", "on", "t", "4", "-sf", "kk", nullptr};
     // clang-format on
     char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
+    int argc    = (sizeof(args) / sizeof(char *)) - 1;
 
     ::testing::internal::CaptureStdout();
     void *lmp          = lammps_open_no_mpi(argc, argv, nullptr);

unittest/c-library/test_library_scatter_gather.cpp

@@ -32,10 +32,11 @@ protected:
     {
         const char *args[] = {"LAMMPS_test", "-log",      "none",
                               "-echo",       "screen",    "-nocite",
-                              "-var",        "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
+                              "-var",        "input_dir", STRINGIFY(TEST_INPUT_FOLDER),
+                              nullptr};
 
         char **argv = (char **)args;
-        int argc    = sizeof(args) / sizeof(char *);
+        int argc    = (sizeof(args) / sizeof(char *)) - 1;
 
         ::testing::internal::CaptureStdout();
         lmp                = lammps_open_no_mpi(argc, argv, nullptr);

unittest/commands/test_mpi_load_balancing.cpp

@@ -33,11 +33,9 @@ protected:
 
     void SetUp() override
     {
-        const char *args[] = {testbinary, "-log", "none", "-echo", "screen", "-nocite"};
+        LAMMPS::argv args = {testbinary, "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
         if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+        lmp = new LAMMPS(args, MPI_COMM_WORLD);
         InitSystem();
         if (!verbose) ::testing::internal::GetCapturedStdout();
     }

unittest/cplusplus/test_input_class.cpp

@@ -8,6 +8,7 @@
 #include <mpi.h>
 #include <string>
 
+#include "../testing/utils.h"
 #include "gtest/gtest.h"
 
 const char *demo_input[] = {"region       box block 0 $x 0 2 0 2", "create_box 1 box",
@@ -21,9 +22,9 @@ protected:
     LAMMPS *lmp;
     Input_commands()
     {
-        const char *args[] = {"LAMMPS_test"};
+        const char * args[] = {"LAMMPS_test", nullptr};
-        char **argv        = (char **)args;
+        char ** argv = (char**)args;
-        int argc           = sizeof(args) / sizeof(char *);
+        int argc = 1;
 
         int flag;
         MPI_Initialized(&flag);
@@ -33,13 +34,11 @@ protected:
 
     void SetUp() override
     {
-        const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite",
+        LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite",
                              "-var",        "zpos", "1.5",  "-var",  "x",      "2"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
 
         ::testing::internal::CaptureStdout();
-        lmp                = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+        lmp                = new LAMMPS(args, MPI_COMM_WORLD);
         std::string output = ::testing::internal::GetCapturedStdout();
         EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS (");
     }

unittest/cplusplus/test_lammps_class.cpp

@@ -21,9 +21,9 @@ protected:
     LAMMPS *lmp;
     LAMMPS_plain() : lmp(nullptr)
     {
-        const char *args[] = {"LAMMPS_test"};
+        const char * args[] = {"LAMMPS_test", nullptr};
-        char **argv        = (char **)args;
+        char ** argv = (char**)args;
-        int argc           = sizeof(args) / sizeof(char *);
+        int argc = 1;
 
         int flag;
         MPI_Initialized(&flag);
@@ -34,12 +34,10 @@ protected:
 
     void SetUp() override
     {
-        const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "both", "-nocite"};
+        LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo", "both", "-nocite"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
 
         ::testing::internal::CaptureStdout();
-        lmp                = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+        lmp = new LAMMPS(args, MPI_COMM_WORLD);
         std::string output = ::testing::internal::GetCapturedStdout();
         EXPECT_THAT(output, StartsWith("LAMMPS ("));
     }
@@ -159,9 +157,9 @@ protected:
     LAMMPS *lmp;
     LAMMPS_omp() : lmp(nullptr)
     {
-        const char *args[] = {"LAMMPS_test"};
+        const char * args[] = {"LAMMPS_test", nullptr};
-        char **argv        = (char **)args;
+        char ** argv = (char**)args;
-        int argc           = sizeof(args) / sizeof(char *);
+        int argc = 1;
 
         int flag;
         MPI_Initialized(&flag);
@@ -172,15 +170,13 @@ protected:
 
     void SetUp() override
     {
-        const char *args[] = {"LAMMPS_test", "-log", "none", "-screen", "none", "-echo", "screen",
+        LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-screen", "none", "-echo", "screen",
                              "-pk",         "omp",  "2",    "neigh",   "yes",  "-sf",   "omp"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
 
         // only run this test fixture with omp suffix if OPENMP package is installed
 
         if (LAMMPS::is_installed_pkg("OPENMP"))
-            lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+            lmp = new LAMMPS(args, MPI_COMM_WORLD);
         else
             GTEST_SKIP();
     }
@@ -242,9 +238,9 @@ protected:
     LAMMPS *lmp;
     LAMMPS_kokkos() : lmp(nullptr)
     {
-        const char *args[] = {"LAMMPS_test"};
+        const char * args[] = {"LAMMPS_test", nullptr};
-        char **argv        = (char **)args;
+        char ** argv = (char**)args;
-        int argc           = sizeof(args) / sizeof(char *);
+        int argc = 1;
 
         int flag;
         MPI_Initialized(&flag);
@@ -255,15 +251,13 @@ protected:
 
     void SetUp() override
     {
-        const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "none", "-screen", "none",
+        LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo", "none", "-screen", "none",
                              "-k",          "on",   "t",    "1",     "-sf",  "kk"};
         if (Info::has_accelerator_feature("KOKKOS", "api", "openmp")) args[10] = "2";
-        char **argv = (char **)args;
-        int argc    = sizeof(args) / sizeof(char *);
 
         if (LAMMPS::is_installed_pkg("KOKKOS")) {
             ::testing::internal::CaptureStdout();
-            lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+            lmp = new LAMMPS(args, MPI_COMM_WORLD);
             ::testing::internal::GetCapturedStdout();
         } else
             GTEST_SKIP();
@@ -333,12 +327,10 @@ TEST(LAMMPS_init, OpenMP)
     fputs("\n", fp);
     fclose(fp);
 
-    const char *args[] = {"LAMMPS_init", "-in", "in.lammps_empty", "-log", "none", "-nocite"};
+    LAMMPS::argv args = {"LAMMPS_init", "-in", "in.lammps_empty", "-log", "none", "-nocite"};
-    char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp        = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+    LAMMPS *lmp        = new LAMMPS(args, MPI_COMM_WORLD);
     std::string output = ::testing::internal::GetCapturedStdout();
     EXPECT_THAT(output, ContainsRegex(".*using 2 OpenMP thread.*per MPI task.*"));
 
@@ -366,12 +358,10 @@ TEST(LAMMPS_init, NoOpenMP)
     fclose(fp);
     platform::unsetenv("OMP_NUM_THREADS");
 
-    const char *args[] = {"LAMMPS_init", "-in", "in.lammps_class_noomp", "-log", "none", "-nocite"};
+    LAMMPS::argv args = {"LAMMPS_init", "-in", "in.lammps_class_noomp", "-log", "none", "-nocite"};
-    char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp        = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+    LAMMPS *lmp        = new LAMMPS(args, MPI_COMM_WORLD);
     std::string output = ::testing::internal::GetCapturedStdout();
     EXPECT_THAT(output, ContainsRegex(
                             ".*OMP_NUM_THREADS environment is not set.*Defaulting to 1 thread.*"));

unittest/force-styles/test_angle_style.cpp

@@ -59,11 +59,11 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
     delete lmp;
 }
 
-LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
+LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool newton = true)
 {
     LAMMPS *lmp;
 
-    lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+    lmp = new LAMMPS(args, MPI_COMM_WORLD);
 
     // check if prerequisite styles are available
     Info *info = new Info(lmp);
@@ -211,11 +211,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
 void generate_yaml_file(const char *outfile, const TestConfig &config)
 {
     // initialize system geometry
-    const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
-    char **argv = (char **)args;
+    LAMMPS *lmp = init_lammps(args, config);
-    int argc    = sizeof(args) / sizeof(char *);
-    LAMMPS *lmp = init_lammps(argc, argv, config);
     if (!lmp) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
@@ -303,13 +301,10 @@ TEST(AngleStyle, plain)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -358,7 +353,7 @@ TEST(AngleStyle, plain)
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
-    lmp = init_lammps(argc, argv, test_config, false);
+    lmp = init_lammps(args, test_config, false);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     // skip over these tests if newton bond is forced to be on
@@ -422,14 +417,11 @@ TEST(AngleStyle, omp)
     if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
+    LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
                          "-pk",        "omp",  "4",    "-sf",   "omp"};
 
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
-
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -482,7 +474,7 @@ TEST(AngleStyle, omp)
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
-    lmp = init_lammps(argc, argv, test_config, false);
+    lmp = init_lammps(args, test_config, false);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     // skip over these tests if newton bond is forced to be on
@@ -525,14 +517,11 @@ TEST(AngleStyle, single)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     // create a LAMMPS instance with standard settings to detect the number of atom types
     if (!verbose) ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config);
+    LAMMPS *lmp = init_lammps(args, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     if (!lmp) {
@@ -672,13 +661,10 @@ TEST(AngleStyle, extract)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     if (!verbose) ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     if (!lmp) {

unittest/force-styles/test_bond_style.cpp

@@ -59,11 +59,11 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
     delete lmp;
 }
 
-LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
+LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool newton = true)
 {
     LAMMPS *lmp;
 
-    lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+    lmp = new LAMMPS(args, MPI_COMM_WORLD);
 
     // check if prerequisite styles are available
     Info *info = new Info(lmp);
@@ -211,11 +211,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
 void generate_yaml_file(const char *outfile, const TestConfig &config)
 {
     // initialize system geometry
-    const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
-    char **argv = (char **)args;
+    LAMMPS *lmp = init_lammps(args, config);
-    int argc    = sizeof(args) / sizeof(char *);
-    LAMMPS *lmp = init_lammps(argc, argv, config);
     if (!lmp) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
@@ -303,13 +301,10 @@ TEST(BondStyle, plain)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -358,7 +353,7 @@ TEST(BondStyle, plain)
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
-    lmp = init_lammps(argc, argv, test_config, false);
+    lmp = init_lammps(args, test_config, false);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     // skip over these tests if newton bond is forced to be on
@@ -424,14 +419,11 @@ TEST(BondStyle, omp)
     if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
+    LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
                          "-pk",       "omp",  "4",    "-sf",   "omp"};
 
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
-
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -484,7 +476,7 @@ TEST(BondStyle, omp)
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
-    lmp = init_lammps(argc, argv, test_config, false);
+    lmp = init_lammps(args, test_config, false);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     // skip over these tests if newton bond is forced to be on
@@ -527,14 +519,11 @@ TEST(BondStyle, single)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     // create a LAMMPS instance with standard settings to detect the number of atom types
     if (!verbose) ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config);
+    LAMMPS *lmp = init_lammps(args, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     if (!lmp) {
@@ -785,13 +774,10 @@ TEST(BondStyle, extract)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     if (!verbose) ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     if (!lmp) {

unittest/force-styles/test_dihedral_style.cpp

@@ -59,11 +59,9 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
     delete lmp;
 }
 
-LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
+LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool newton = true)
 {
-    LAMMPS *lmp;
+    LAMMPS *lmp = new LAMMPS(args, MPI_COMM_WORLD);
-
-    lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
 
     // check if prerequisite styles are available
     Info *info = new Info(lmp);
@@ -220,11 +218,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
 void generate_yaml_file(const char *outfile, const TestConfig &config)
 {
     // initialize system geometry
-    const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
-    char **argv = (char **)args;
+    LAMMPS *lmp = init_lammps(args, config);
-    int argc    = sizeof(args) / sizeof(char *);
-    LAMMPS *lmp = init_lammps(argc, argv, config);
     if (!lmp) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
@@ -306,13 +302,10 @@ TEST(DihedralStyle, plain)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -361,7 +354,7 @@ TEST(DihedralStyle, plain)
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
-    lmp = init_lammps(argc, argv, test_config, false);
+    lmp = init_lammps(args, test_config, false);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     // skip over these tests if newton bond is forced to be on
@@ -427,14 +420,11 @@ TEST(DihedralStyle, omp)
     if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
+    LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
                          "-pk",           "omp",  "4",    "-sf",   "omp"};
 
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
-
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -488,7 +478,7 @@ TEST(DihedralStyle, omp)
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
-    lmp = init_lammps(argc, argv, test_config, false);
+    lmp = init_lammps(args, test_config, false);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     // skip over these tests if newton bond is forced to be on

unittest/force-styles/test_fix_timestep.cpp

@@ -61,11 +61,11 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
     delete lmp;
 }
 
-LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool use_respa = false)
+LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_respa = false)
 {
     LAMMPS *lmp;
 
-    lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+    lmp = new LAMMPS(args, MPI_COMM_WORLD);
 
     // check if prerequisite styles are available
     Info *info = new Info(lmp);
@@ -169,11 +169,8 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use
 void generate_yaml_file(const char *outfile, const TestConfig &config)
 {
     // initialize system geometry
-    const char *args[] = {"FixIntegrate", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"FixIntegrate", "-log", "none", "-echo", "screen", "-nocite"};
-
+    LAMMPS *lmp = init_lammps(args, config);
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
-    LAMMPS *lmp = init_lammps(argc, argv, config);
     if (!lmp) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
@@ -252,13 +249,10 @@ TEST(FixTimestep, plain)
     if (test_config.skip_tests.count("static")) GTEST_SKIP();
 #endif
 
-    const char *args[] = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp        = init_lammps(argc, argv, test_config);
+    LAMMPS *lmp        = init_lammps(args, test_config);
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
 
@@ -420,7 +414,7 @@ TEST(FixTimestep, plain)
         if (!verbose) ::testing::internal::GetCapturedStdout();
 
         ::testing::internal::CaptureStdout();
-        lmp    = init_lammps(argc, argv, test_config, true);
+        lmp    = init_lammps(args, test_config, true);
         output = ::testing::internal::GetCapturedStdout();
         if (verbose) std::cout << output;
 
@@ -554,14 +548,12 @@ TEST(FixTimestep, omp)
     if (test_config.skip_tests.count("static")) GTEST_SKIP();
 #endif
 
-    const char *args[] = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
+    LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
                          "-pk",         "omp",  "4",    "-sf",   "omp"};
 
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp        = init_lammps(argc, argv, test_config);
+    LAMMPS *lmp        = init_lammps(args, test_config);
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
 
@@ -723,7 +715,7 @@ TEST(FixTimestep, omp)
         if (!verbose) ::testing::internal::GetCapturedStdout();
 
         ::testing::internal::CaptureStdout();
-        lmp    = init_lammps(argc, argv, test_config, true);
+        lmp    = init_lammps(args, test_config, true);
         output = ::testing::internal::GetCapturedStdout();
         if (verbose) std::cout << output;
 

unittest/force-styles/test_improper_style.cpp

@@ -59,11 +59,11 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
     delete lmp;
 }
 
-LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
+LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool newton = true)
 {
     LAMMPS *lmp;
 
-    lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+    lmp = new LAMMPS(args, MPI_COMM_WORLD);
 
     // check if prerequisite styles are available
     Info *info = new Info(lmp);
@@ -211,11 +211,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
 void generate_yaml_file(const char *outfile, const TestConfig &config)
 {
     // initialize system geometry
-    const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
-    char **argv = (char **)args;
+    LAMMPS *lmp = init_lammps(args, config);
-    int argc    = sizeof(args) / sizeof(char *);
-    LAMMPS *lmp = init_lammps(argc, argv, config);
     if (!lmp) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
@@ -297,13 +295,10 @@ TEST(ImproperStyle, plain)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -352,7 +347,7 @@ TEST(ImproperStyle, plain)
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
-    lmp = init_lammps(argc, argv, test_config, false);
+    lmp = init_lammps(args, test_config, false);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     // skip over these tests if newton bond is forced to be on
@@ -418,14 +413,11 @@ TEST(ImproperStyle, omp)
     if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
+    LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
                          "-pk",           "omp",  "4",    "-sf",   "omp"};
 
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
-
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -479,7 +471,7 @@ TEST(ImproperStyle, omp)
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
-    lmp = init_lammps(argc, argv, test_config, false);
+    lmp = init_lammps(args, test_config, false);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     // skip over these tests if newton bond is forced to be on

unittest/force-styles/test_pair_style.cpp

@@ -61,11 +61,11 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
     delete lmp;
 }
 
-LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
+LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool newton = true)
 {
     LAMMPS *lmp;
 
-    lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+    lmp = new LAMMPS(args, MPI_COMM_WORLD);
 
     // check if prerequisite styles are available
     Info *info = new Info(lmp);
@@ -225,11 +225,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
 void generate_yaml_file(const char *outfile, const TestConfig &config)
 {
     // initialize system geometry
-    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
-    char **argv = (char **)args;
+    LAMMPS *lmp = init_lammps(args, config);
-    int argc    = sizeof(args) / sizeof(char *);
-    LAMMPS *lmp = init_lammps(argc, argv, config);
     if (!lmp) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
@@ -323,13 +321,10 @@ TEST(PairStyle, plain)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -388,7 +383,7 @@ TEST(PairStyle, plain)
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
-    lmp = init_lammps(argc, argv, test_config, false);
+    lmp = init_lammps(args, test_config, false);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     // skip over these tests if newton pair is forced to be on
@@ -469,7 +464,7 @@ TEST(PairStyle, plain)
     if (pair->respa_enable) {
         if (!verbose) ::testing::internal::CaptureStdout();
         cleanup_lammps(lmp, test_config);
-        lmp = init_lammps(argc, argv, test_config, false);
+        lmp = init_lammps(args, test_config, false);
         lmp->input->one("run_style respa 2 1 inner 1 4.8 5.5 outer 2");
         run_lammps(lmp);
         if (!verbose) ::testing::internal::GetCapturedStdout();
@@ -501,17 +496,14 @@ TEST(PairStyle, omp)
     if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
+    LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
                          "-pk",       "omp",  "4",    "-sf",   "omp"};
 
     // cannot run dpd styles with more than 1 thread due to using multiple pRNGs
     if (utils::strmatch(test_config.pair_style, "^dpd")) args[8] = "1";
 
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
-
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -570,7 +562,7 @@ TEST(PairStyle, omp)
 
         if (!verbose) ::testing::internal::CaptureStdout();
         cleanup_lammps(lmp, test_config);
-        lmp = init_lammps(argc, argv, test_config, false);
+        lmp = init_lammps(args, test_config, false);
         if (!verbose) ::testing::internal::GetCapturedStdout();
 
         pair = lmp->force->pair;
@@ -626,7 +618,7 @@ TEST(PairStyle, kokkos_omp)
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
     if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
 
-    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
+    LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
                          "-k",        "on",   "t",    "4",     "-sf",    "kk"};
 
     // cannot run dpd styles in plain or hybrid with more than 1 thread due to using multiple pRNGs
@@ -642,11 +634,8 @@ TEST(PairStyle, kokkos_omp)
         utils::strmatch(test_config.pair_style, " pace"))
         args[9] = "1";
 
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
-
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -704,7 +693,7 @@ TEST(PairStyle, kokkos_omp)
     if (lmp->force->newton_pair == 0) {
         if (!verbose) ::testing::internal::CaptureStdout();
         cleanup_lammps(lmp, test_config);
-        lmp = init_lammps(argc, argv, test_config, false);
+        lmp = init_lammps(args, test_config, false);
         if (!verbose) ::testing::internal::GetCapturedStdout();
 
         pair = lmp->force->pair;
@@ -767,22 +756,19 @@ TEST(PairStyle, gpu)
         (!Info::has_fft_single_support()))
         GTEST_SKIP();
 
-    const char *args_neigh[]   = {"PairStyle", "-log",    "none", "-echo",
+    LAMMPS::argv args_neigh   = {"PairStyle", "-log",    "none", "-echo",
                                  "screen",    "-nocite", "-sf",  "gpu"};
-    const char *args_noneigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf",
+    LAMMPS::argv args_noneigh = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf",
                                  "gpu",       "-pk",  "gpu",  "0",     "neigh",  "no"};
-
+    LAMMPS::argv args = args_neigh;
-    char **argv = (char **)args_neigh;
-    int argc    = sizeof(args_neigh) / sizeof(char *);
 
     // cannot use GPU neighbor list with hybrid pair style (yet)
     if (test_config.pair_style.substr(0, 6) == "hybrid") {
-        argv = (char **)args_noneigh;
+        args = args_noneigh;
-        argc = sizeof(args_noneigh) / sizeof(char *);
     }
 
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, false);
+    LAMMPS *lmp = init_lammps(args, test_config, false);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -854,18 +840,15 @@ TEST(PairStyle, intel)
     if (!LAMMPS::is_installed_pkg("INTEL")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"PairStyle", "-log",  "none", "-echo", "screen", "-nocite",
+    LAMMPS::argv args = {"PairStyle", "-log",  "none", "-echo", "screen", "-nocite",
                          "-pk",       "intel", "0",    "mode",  "double", "omp",
                          "4",         "lrt",   "no",   "-sf",   "intel"};
 
     // cannot use more than 1 thread for dpd styles due to pRNG
     if (utils::strmatch(test_config.pair_style, "^dpd")) args[12] = "1";
 
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
-
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -942,13 +925,10 @@ TEST(PairStyle, opt)
     if (!LAMMPS::is_installed_pkg("OPT")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "opt"};
+    LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "opt"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config);
+    LAMMPS *lmp = init_lammps(args, test_config);
 
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
@@ -1025,17 +1005,14 @@ TEST(PairStyle, single)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     // need to add this dependency
     test_config.prerequisites.emplace_back("atom", "full");
 
     // create a LAMMPS instance with standard settings to detect the number of atom types
     if (!verbose) ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config);
+    LAMMPS *lmp = init_lammps(args, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     if (!lmp) {
@@ -1276,13 +1253,10 @@ TEST(PairStyle, extract)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
-
-    char **argv = (char **)args;
-    int argc    = sizeof(args) / sizeof(char *);
 
     if (!verbose) ::testing::internal::CaptureStdout();
-    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+    LAMMPS *lmp = init_lammps(args, test_config, true);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     if (!lmp) {

unittest/fortran/wrap_extract_variable.cpp

@@ -71,10 +71,10 @@ protected:
         // clang-format off
         const char *args[] =
             { "LAMMPS_Fortran_test", "-l", "none", "-echo", "screen", "-nocite",
-              "-var", "input_dir", input_dir, "-var", "zpos", "1.5", "-var", "x", "2" };
+              "-var", "input_dir", input_dir, "-var", "zpos", "1.5", "-var", "x", "2", nullptr };
         // clang-format on
         char **argv = (char **)args;
-        int argc    = sizeof(args) / sizeof(const char *);
+        int argc    = (sizeof(args) / sizeof(const char *)) - 1;
         ::testing::internal::CaptureStdout();
         lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_c_args(argc, argv);
 

unittest/testing/core.h

@@ -107,30 +107,20 @@ public:
 
 protected:
     std::string testbinary = "LAMMPSTest";
-    std::vector<std::string> args = {"-log", "none", "-echo", "screen", "-nocite"};
+    LAMMPS::argv args = {"-log", "none", "-echo", "screen", "-nocite"};
     LAMMPS *lmp;
     Info *info;
 
     void SetUp() override
     {
-        int argc    = args.size() + 1;
+        LAMMPS::argv full_args = {testbinary};
-        char **argv = new char *[argc];
+        full_args.insert(full_args.end(), args.begin(), args.end());
-        argv[0]     = LAMMPS_NS::utils::strdup(testbinary);
-        for (int i = 1; i < argc; i++) {
-            argv[i] = LAMMPS_NS::utils::strdup(args[i - 1]);
-        }
 
         HIDE_OUTPUT([&] {
-            lmp  = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+            lmp  = new LAMMPS(full_args, MPI_COMM_WORLD);
             info = new Info(lmp);
         });
         InitSystem();
-
-        for (int i = 0; i < argc; i++) {
-            delete[] argv[i];
-            argv[i] = nullptr;
-        }
-        delete[] argv;
     }
 
     virtual void InitSystem() {}