Merge branch 'lammps:develop' into mliap-bug-3204

cmake/CMakeLists.txt

@@ -135,14 +135,12 @@ set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions")
 # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
 # and prints lots of pointless warnings about "unsafe" functions
 if(MSVC)
-  if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+  if((CMAKE_CXX_COMPILER_ID STREQUAL "MSVC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Intel"))
     add_compile_options(/Zc:__cplusplus)
     add_compile_options(/wd4244)
     add_compile_options(/wd4267)
-    if(LAMMPS_EXCEPTIONS)
     add_compile_options(/EHsc)
   endif()
-  endif()
   add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
 endif()
 

doc/src/Developer_utils.rst

@@ -208,7 +208,7 @@ Argument processing
 Convenience functions
 ^^^^^^^^^^^^^^^^^^^^^
 
-.. doxygenfunction:: logmesg(LAMMPS *lmp, const S &format, Args&&... args)
+.. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &format, Args&&... args)
    :project: progguide
 
 .. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &mesg)

doc/src/Fortran.rst

@@ -38,11 +38,11 @@ found together with equivalent examples in C and C++ in the
 
 .. note::
 
-   A contributed (and complete!) Fortran interface that more
+   A contributed (and more complete!) Fortran interface that more
-   closely resembles the C-library interface is available
+   closely resembles the C-library interface is available in the
-   in the ``examples/COUPLE/fortran2`` folder.  Please see the
+   ``examples/COUPLE/fortran2`` folder.  Please see the ``README`` file
-   ``README`` file in that folder for more information about it
+   in that folder for more information about it and how to contact its
-   and how to contact its author and maintainer.
+   author and maintainer.
 
 ----------
 
@@ -65,8 +65,9 @@ the optional logical argument set to ``.true.``. Here is a simple example:
 
    PROGRAM testlib
      USE LIBLAMMPS                 ! include the LAMMPS library interface
+     IMPLICIT NONE
      TYPE(lammps)     :: lmp       ! derived type to hold LAMMPS instance
-     CHARACTER(len=*), DIMENSION(*), PARAMETER :: args = &
+     CHARACTER(len=*), PARAMETER :: args(3) = &
          [ CHARACTER(len=12) :: 'liblammps', '-log', 'none' ]
 
      ! create a LAMMPS instance (and initialize MPI)
@@ -78,6 +79,41 @@ the optional logical argument set to ``.true.``. Here is a simple example:
 
    END PROGRAM testlib
 
+It is also possible to pass command line flags from Fortran to C/C++ and
+thus make the resulting executable behave similar to the standalone
+executable (it will ignore the `-in/-i` flag, though).  This allows to
+use the command line to configure accelerator and suffix settings,
+configure screen and logfile output, or to set index style variables
+from the command line and more. Here is a correspondingly adapted
+version of the previous example:
+
+.. code-block:: fortran
+
+   PROGRAM testlib2
+     USE LIBLAMMPS                 ! include the LAMMPS library interface
+     IMPLICIT NONE
+     TYPE(lammps)     :: lmp       ! derived type to hold LAMMPS instance
+     CHARACTER(len=128), ALLOCATABLE :: command_args(:)
+     INTEGER :: i, argc
+
+     ! copy command line flags to `command_args()`
+     argc = COMMAND_ARGUMENT_COUNT()
+     ALLOCATE(command_args(0:argc))
+     DO i=0, argc
+       CALL GET_COMMAND_ARGUMENT(i, command_args(i))
+     END DO
+
+     ! create a LAMMPS instance (and initialize MPI)
+     lmp = lammps(command_args)
+     ! get and print numerical version code
+     PRINT*, 'Program name:   ', command_args(0)
+     PRINT*, 'LAMMPS Version: ', lmp%version()
+     ! delete LAMMPS instance (and shuts down MPI)
+     CALL lmp%close(.TRUE.)
+     DEALLOCATE(command_args)
+
+   END PROGRAM testlib2
+
 --------------------
 
 Executing LAMMPS commands
@@ -102,7 +138,7 @@ Below is a small demonstration of the uses of the different functions:
      USE LIBLAMMPS
      TYPE(lammps)     :: lmp
      CHARACTER(len=512) :: cmds
-     CHARACTER(len=40),ALLOCATABLE :: cmdlist(:)
+     CHARACTER(len=40), ALLOCATABLE :: cmdlist(:)
      CHARACTER(len=10) :: trimmed
      INTEGER :: i
 
@@ -111,10 +147,10 @@ Below is a small demonstration of the uses of the different functions:
      CALL lmp%command('variable zpos index 1.0')
      ! define 10 groups of 10 atoms each
      ALLOCATE(cmdlist(10))
-     DO i=1,10
+     DO i=1, 10
          WRITE(trimmed,'(I10)') 10*i
          WRITE(cmdlist(i),'(A,I1,A,I10,A,A)')       &
-             'group g',i-1,' id ',10*(i-1)+1,':',ADJUSTL(trimmed)
+             'group g', i-1, ' id ', 10*(i-1)+1, ':', ADJUSTL(trimmed)
      END DO
      CALL lmp%commands_list(cmdlist)
      ! run multiple commands from multi-line string
@@ -123,7 +159,7 @@ Below is a small demonstration of the uses of the different functions:
          'create_box 1 box' // NEW_LINE('A') //               &
          'create_atoms 1 single 1.0 1.0 ${zpos}'
      CALL lmp%commands_string(cmds)
-     CALL lmp%close()
+     CALL lmp%close(.TRUE.)
 
    END PROGRAM testcmd
 
@@ -137,9 +173,9 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
 
 .. f:type:: lammps
 
-   Derived type that is the general class of the Fortran interface.
+   Derived type that is the general class of the Fortran interface.  It
-   It holds a reference to the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>` class instance
+   holds a reference to the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>`
-   that any of the included calls are forwarded to.
+   class instance that any of the included calls are forwarded to.
 
    :f c_ptr handle: reference to the LAMMPS class
    :f close: :f:func:`close`
@@ -202,7 +238,7 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
    This method will call :cpp:func:`lammps_commands_list` to have LAMMPS
    execute a list of input lines.
 
-   :p character(len=*) cmd(*): list of LAMMPS input lines
+   :p character(len=*) cmd(:): list of LAMMPS input lines
 
 .. f:subroutine:: commands_string(str)
 
@@ -210,4 +246,3 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
    execute a block of commands from a string.
 
    :p character(len=*) str: LAMMPS input in string
-

doc/src/Manual.rst

@@ -49,12 +49,12 @@ descriptions of all commands included in the LAMMPS code.
 
 ----------
 
+.. _user_documentation:
 
 ************
 User Guide
 ************
 
-.. _user_documentation:
 .. toctree::
    :maxdepth: 2
    :numbered: 3
@@ -75,11 +75,12 @@ User Guide
    Errors
 
 
+.. _programmer_documentation:
+
 ******************
 Programmer Guide
 ******************
 
-.. _programmer_documentation:
 .. toctree::
    :maxdepth: 2
    :numbered: 3

doc/src/Packages_details.rst

@@ -158,7 +158,7 @@ AMOEBA package
 **Contents:**
 
 Implementation of the AMOEBA and HIPPO polarized force fields
-orginally developed by Jay Ponder's group at the U Washington at St
+originally developed by Jay Ponder's group at the U Washington at St
 Louis.  The LAMMPS implementation is based on Fortran 90 code
 provided by the Ponder group in their
 `Tinker MD software <https://dasher.wustl.edu/tinker/>`_.

doc/src/variable.rst

@@ -66,7 +66,7 @@ Syntax
                            bound(group,dir,region), gyration(group,region), ke(group,reigon),
                            angmom(group,dim,region), torque(group,dim,region),
                            inertia(group,dimdim,region), omega(group,dim,region)
-         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), extract_setting(name)
+         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name)
          feature functions = is_active(category,feature), is_available(category,feature), is_defined(category,id)
          atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
          atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
@@ -939,6 +939,20 @@ The is_file(name) function is a test whether *name* is a (readable) file
 and returns 1 in this case, otherwise it returns 0.  For that *name*
 is taken as a literal string and must not have any blanks in it.
 
+The is_os(name) function is a test whether *name* is part of the OS
+information that LAMMPS collects and provides in the
+:cpp:func:`platform::os_info() <LAMMPS_NS::platform::os_info>` function.
+The argument *name* is interpreted as a regular expression as documented
+for the :cpp:func:`utils::strmatch() <LAMMPS_NS::utils::strmatch>`
+function. This allows to adapt LAMMPS inputs to the OS it runs on:
+
+.. code-block:: LAMMPS
+
+   if $(is_os(^Windows)) then &
+     "shell copy ${input_dir}\some_file.txt ." &
+   else &
+     "shell cp ${input_dir}/some_file.txt ."
+
 The extract_setting(name) function enables access to basic settings for
 the LAMMPS executable and the running simulation via calling the
 :cpp:func:`lammps_extract_setting` library function.  For example, the
@@ -1002,7 +1016,7 @@ step
 
 .. code-block:: LAMMPS
 
-   timestep $(2.0*(1.0+2.0*is_active(pair,respa))
+   timestep $(2.0*(1.0+2.0*is_active(pair,respa)))
    if $(is_active(pair,respa)) then "run_style respa 4 3 2 2  improper 1 inner 2 5.5 7.0 outer 3 kspace 4" else "run_style respa 3 3 2  improper 1 pair 2 kspace 3"
 
 The *is_available(category,name)* function allows to query whether

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

@@ -39,6 +39,18 @@ hr {
      display: none;
 }
 
+#userdoc.toctree-wrapper.compound p {
+     display: none;
+}
+
+#progdoc.toctree-wrapper.compound p {
+     display: none;
+}
+
+#reference.toctree-wrapper.compound p {
+     display: none;
+}
+
 .ui.tabular.menu .item {
     padding-right: 1em;
     padding-left: 1em;

fortran/lammps.f90

@@ -54,20 +54,18 @@ MODULE LIBLAMMPS
 
   ! interface definitions for calling functions in library.cpp
   INTERFACE
-      FUNCTION lammps_open(argc,argv,comm) &
+      FUNCTION lammps_open(argc, argv, comm) BIND(C, name='lammps_open_fortran')
-          BIND(C, name='lammps_open_fortran')
         IMPORT :: c_ptr, c_int
         INTEGER(c_int), VALUE, INTENT(in)     :: argc, comm
         TYPE(c_ptr), DIMENSION(*), INTENT(in) :: argv
         TYPE(c_ptr)                           :: lammps_open
       END FUNCTION lammps_open
 
-      FUNCTION lammps_open_no_mpi(argc,argv,handle) &
+      FUNCTION lammps_open_no_mpi(argc, argv, handle) BIND(C, name='lammps_open_no_mpi')
-          BIND(C, name='lammps_open_no_mpi')
         IMPORT :: c_ptr, c_int
         INTEGER(c_int), VALUE, INTENT(in)     :: argc
         TYPE(c_ptr), DIMENSION(*), INTENT(in) :: argv
-        TYPE(c_ptr), INTENT(out)              :: handle
+        TYPE(c_ptr), VALUE, INTENT(in)        :: handle
         TYPE(c_ptr)                           :: lammps_open_no_mpi
       END FUNCTION lammps_open_no_mpi
 
@@ -85,28 +83,26 @@ MODULE LIBLAMMPS
       SUBROUTINE lammps_kokkos_finalize() BIND(C, name='lammps_kokkos_finalize')
       END SUBROUTINE lammps_kokkos_finalize
 
-      SUBROUTINE lammps_file(handle,filename) BIND(C, name='lammps_file')
+      SUBROUTINE lammps_file(handle, filename) BIND(C, name='lammps_file')
         IMPORT :: c_ptr
         TYPE(c_ptr), VALUE :: handle
         TYPE(c_ptr), VALUE :: filename
       END SUBROUTINE lammps_file
 
-      SUBROUTINE lammps_command(handle,cmd) BIND(C, name='lammps_command')
+      SUBROUTINE lammps_command(handle, cmd) BIND(C, name='lammps_command')
         IMPORT :: c_ptr
         TYPE(c_ptr), VALUE :: handle
         TYPE(c_ptr), VALUE :: cmd
       END SUBROUTINE lammps_command
 
-      SUBROUTINE lammps_commands_list(handle,ncmd,cmds) &
+      SUBROUTINE lammps_commands_list(handle, ncmd, cmds) BIND(C, name='lammps_commands_list')
-          BIND(C, name='lammps_commands_list')
         IMPORT :: c_ptr, c_int
         TYPE(c_ptr), VALUE :: handle
         INTEGER(c_int), VALUE, INTENT(in)     :: ncmd
         TYPE(c_ptr), DIMENSION(*), INTENT(in) :: cmds
       END SUBROUTINE lammps_commands_list
 
-      SUBROUTINE lammps_commands_string(handle,str) &
+      SUBROUTINE lammps_commands_string(handle, str) BIND(C, name='lammps_commands_string')
-          BIND(C, name='lammps_commands_string')
         IMPORT :: c_ptr
         TYPE(c_ptr), VALUE :: handle
         TYPE(c_ptr), VALUE :: str
@@ -137,24 +133,22 @@ MODULE LIBLAMMPS
   END INTERFACE
 
 CONTAINS
-
   ! Fortran wrappers and helper functions.
 
   ! Constructor for the LAMMPS class.
   ! Combined wrapper around lammps_open_fortran() and lammps_open_no_mpi()
-  TYPE(lammps) FUNCTION lmp_open(args,comm)
+  TYPE(lammps) FUNCTION lmp_open(args, comm)
     IMPLICIT NONE
-    INTEGER,INTENT(in), OPTIONAL :: comm
+    INTEGER, INTENT(in), OPTIONAL :: comm
     CHARACTER(len=*), INTENT(in), OPTIONAL :: args(:)
     TYPE(c_ptr), ALLOCATABLE     :: argv(:)
-    TYPE(c_ptr)                  :: dummy=c_null_ptr
+    INTEGER(c_int)               :: i, c_comm, argc
-    INTEGER :: i,argc
 
     IF (PRESENT(args)) THEN
-        ! convert argument list to c style
+        ! convert fortran argument list to c style
         argc = SIZE(args)
         ALLOCATE(argv(argc))
-        DO i=1,argc
+        DO i=1, argc
            argv(i) = f2c_string(args(i))
         END DO
     ELSE
@@ -164,23 +158,24 @@ CONTAINS
     ENDIF
 
     IF (PRESENT(comm)) THEN
-        lmp_open%handle = lammps_open(argc,argv,comm)
+        c_comm = comm
+        lmp_open%handle = lammps_open(argc, argv, c_comm)
     ELSE
-        lmp_open%handle = lammps_open_no_mpi(argc,argv,dummy)
+        lmp_open%handle = lammps_open_no_mpi(argc, argv, c_null_ptr)
     END IF
 
     ! Clean up allocated memory
-    DO i=1,argc
+    DO i=1, argc
         CALL lammps_free(argv(i))
     END DO
     DEALLOCATE(argv)
   END FUNCTION lmp_open
 
   ! Combined Fortran wrapper around lammps_close() and lammps_mpi_finalize()
-  SUBROUTINE lmp_close(self,finalize)
+  SUBROUTINE lmp_close(self, finalize)
     IMPLICIT NONE
     CLASS(lammps) :: self
-    LOGICAL,INTENT(in),OPTIONAL :: finalize
+    LOGICAL, INTENT(in), OPTIONAL :: finalize
 
     CALL lammps_close(self%handle)
 
@@ -206,68 +201,69 @@ CONTAINS
     lmp_get_natoms = lammps_get_natoms(self%handle)
   END FUNCTION lmp_get_natoms
 
-  SUBROUTINE lmp_file(self,filename)
+  SUBROUTINE lmp_file(self, filename)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*) :: filename
     TYPE(c_ptr) :: str
 
     str = f2c_string(filename)
-    CALL lammps_file(self%handle,str)
+    CALL lammps_file(self%handle, str)
     CALL lammps_free(str)
   END SUBROUTINE lmp_file
 
   ! equivalent function to lammps_command()
-  SUBROUTINE lmp_command(self,cmd)
+  SUBROUTINE lmp_command(self, cmd)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*) :: cmd
     TYPE(c_ptr) :: str
 
     str = f2c_string(cmd)
-    CALL lammps_command(self%handle,str)
+    CALL lammps_command(self%handle, str)
     CALL lammps_free(str)
   END SUBROUTINE lmp_command
 
   ! equivalent function to lammps_commands_list()
-  SUBROUTINE lmp_commands_list(self,cmds)
+  SUBROUTINE lmp_commands_list(self, cmds)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*), INTENT(in), OPTIONAL :: cmds(:)
     TYPE(c_ptr), ALLOCATABLE     :: cmdv(:)
-    INTEGER :: i,ncmd
+    INTEGER :: i, ncmd
 
     ! convert command list to c style
     ncmd = SIZE(cmds)
     ALLOCATE(cmdv(ncmd))
-    DO i=1,ncmd
+    DO i=1, ncmd
         cmdv(i) = f2c_string(cmds(i))
     END DO
 
-    CALL lammps_commands_list(self%handle,ncmd,cmdv)
+    CALL lammps_commands_list(self%handle, ncmd, cmdv)
 
     ! Clean up allocated memory
-    DO i=1,ncmd
+    DO i=1, ncmd
         CALL lammps_free(cmdv(i))
     END DO
     DEALLOCATE(cmdv)
   END SUBROUTINE lmp_commands_list
 
   ! equivalent function to lammps_commands_string()
-  SUBROUTINE lmp_commands_string(self,str)
+  SUBROUTINE lmp_commands_string(self, str)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*) :: str
     TYPE(c_ptr) :: tmp
 
     tmp = f2c_string(str)
-    CALL lammps_commands_string(self%handle,tmp)
+    CALL lammps_commands_string(self%handle, tmp)
     CALL lammps_free(tmp)
   END SUBROUTINE lmp_commands_string
 
   ! ----------------------------------------------------------------------
   ! local helper functions
   ! copy fortran string to zero terminated c string
+  ! ----------------------------------------------------------------------
   FUNCTION f2c_string(f_string) RESULT(ptr)
     CHARACTER (len=*), INTENT(in)           :: f_string
     CHARACTER (len=1, kind=c_char), POINTER :: c_string(:)
@@ -276,8 +272,8 @@ CONTAINS
 
     n = LEN_TRIM(f_string)
     ptr = lammps_malloc(n+1)
-    CALL C_F_POINTER(ptr,c_string,[1])
+    CALL C_F_POINTER(ptr, c_string, [1])
-    DO i=1,n
+    DO i=1, n
         c_string(i) = f_string(i:i)
     END DO
     c_string(n+1) = c_null_char

src/fix_store_peratom.h

@@ -54,8 +54,6 @@ class FixStorePeratom : public Fix {
   int n2, n3;     // size of 3d dims of per-atom data struct
   int nvalues;    // number of per-atom values
   int nbytes;     // number of per-atom bytes
-
-  double *rbuf;    // restart buffer for GLOBAL vec/array/tensor
 };
 
 }    // namespace LAMMPS_NS

src/library.cpp

@@ -234,7 +234,7 @@ fails a null pointer is returned.
 
 void *lammps_open_no_mpi(int argc, char **argv, void **ptr)
 {
-  return lammps_open(argc,argv,MPI_COMM_WORLD,ptr);
+  return lammps_open(argc, argv, MPI_COMM_WORLD, ptr);
 }
 
 /* ---------------------------------------------------------------------- */

src/neighbor.cpp

@@ -1354,7 +1354,7 @@ void Neighbor::morph_granular()
 
 void Neighbor::morph_halffull()
 {
-  int i,j,jj,jmin;
+  int i,j,jj;
   NeighRequest *irq,*jrq;
   double icut,jcut;
 
@@ -1438,7 +1438,7 @@ void Neighbor::morph_halffull()
 
 void Neighbor::morph_copy_trim()
 {
-  int i,j,jj,jmin,inewton,jnewton;
+  int i,j,jj,inewton,jnewton;
   NeighRequest *irq,*jrq;
   double icut,jcut;
 

src/npair_trim.cpp

@@ -33,7 +33,7 @@ void NPairTrim::build(NeighList *list)
 
   double cutsq_custom = cutoff_custom * cutoff_custom;
 
-  int i,j,ii,jj,n,jnum,joriginal;
+  int ii,jj,n,jnum,joriginal;
   int *neighptr,*jlist;
   double xtmp,ytmp,ztmp;
   double delx,dely,delz,rsq;
@@ -71,7 +71,7 @@ void NPairTrim::build(NeighList *list)
 
     for (jj = 0; jj < jnum; jj++) {
       joriginal = jlist[jj];
-      j = joriginal & NEIGHMASK;
+      const int j = joriginal & NEIGHMASK;
 
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];

src/variable.cpp

@@ -3942,7 +3942,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 && strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 &&
       strcmp(word,"grmask") != 0 && strcmp(word,"next") != 0 && strcmp(word,"is_active") != 0 &&
       strcmp(word,"is_defined") != 0 && strcmp(word,"is_available") != 0 && strcmp(word,"is_file") != 0 &&
-      strcmp(word,"extract_setting") != 0)
+      strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0)
     return 0;
 
   // parse contents for comma-separated args
@@ -4340,6 +4340,19 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       treestack[ntreestack++] = newtree;
     } else argstack[nargstack++] = value;
 
+  } else if (strcmp(word,"is_os") == 0) {
+    if (narg != 1) print_var_error(FLERR,"Invalid is_os() function in variable formula",ivar);
+    value = utils::strmatch(platform::os_info(), args[0]) ? 1.0 : 0.0;
+
+    // save value in tree or on argstack
+
+    if (tree) {
+      auto newtree = new Tree();
+      newtree->type = VALUE;
+      newtree->value = value;
+      treestack[ntreestack++] = newtree;
+    } else argstack[nargstack++] = value;
+
   } else if (strcmp(word,"extract_setting") == 0) {
     if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function in variable formula",ivar);
 

unittest/commands/test_variables.cpp

@@ -144,12 +144,14 @@ TEST_F(VariableTest, CreateDelete)
     command("variable ten3   uloop     4 pad");
     command("variable dummy  index     0");
     command("variable file   equal     is_file(MYFILE)");
+    command("variable iswin  equal     is_os(^Windows)");
+    command("variable islin  equal     is_os(^Linux)");
     END_HIDE_OUTPUT();
-    ASSERT_EQ(variable->nvar, 18);
+    ASSERT_EQ(variable->nvar, 20);
     BEGIN_HIDE_OUTPUT();
     command("variable dummy  delete");
     END_HIDE_OUTPUT();
-    ASSERT_EQ(variable->nvar, 17);
+    ASSERT_EQ(variable->nvar, 19);
     ASSERT_THAT(variable->retrieve("three"), StrEq("three"));
     variable->set_string("three", "four");
     ASSERT_THAT(variable->retrieve("three"), StrEq("four"));
@@ -168,6 +170,17 @@ TEST_F(VariableTest, CreateDelete)
     platform::unlink("MYFILE");
     ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
 
+#if defined(_WIN32)
+    ASSERT_THAT(variable->retrieve("iswin"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("islin"), StrEq("0"));
+#elif defined(__linux__)
+    ASSERT_THAT(variable->retrieve("iswin"), StrEq("0"));
+    ASSERT_THAT(variable->retrieve("islin"), StrEq("1"));
+#else
+    ASSERT_THAT(variable->retrieve("iswin"), StrEq("0"));
+    ASSERT_THAT(variable->retrieve("islin"), StrEq("0"));
+#endif
+
     BEGIN_HIDE_OUTPUT();
     command("variable seven delete");
     command("variable seven getenv TEST_VARIABLE");

unittest/force-styles/CMakeLists.txt

@@ -36,7 +36,11 @@ if(Python_EXECUTABLE)
     COMMENT "Check completeness of force style tests")
 endif()
 
-set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
+if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
+  string(REPLACE "/" "\\\\" TEST_INPUT_FOLDER "${CMAKE_CURRENT_SOURCE_DIR}/tests")
+else()
+  set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
+endif()
 add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
 if(YAML_FOUND)
   target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})

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

@@ -10,7 +10,7 @@ pre_commands: ! |
   variable units index real
   variable newton_pair delete
   variable newton_pair index on
-  shell cp ${input_dir}/table_CG_CG_CG.txt .
+  if $(is_os(^Windows)) then "shell copy ${input_dir}\table_CG_CG_CG.txt ." else "shell cp ${input_dir}/table_CG_CG_CG.txt ."
 post_commands: ! ""
 input_file: in.metal
 pair_style: hybrid/overlay table linear 1200 sw/angle/table

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

@@ -10,8 +10,8 @@ pre_commands: ! |
   variable units index real
   variable newton_pair delete
   variable newton_pair index on
-  shell cp ${input_dir}/1-1-1.table .
+  if $(is_os(^Windows)) then "shell copy ${input_dir}\1-1-1.table ." else "shell cp ${input_dir}/1-1-1.table ."
-  shell cp ${input_dir}/1-1-2.table .
+  if $(is_os(^Windows)) then "shell copy ${input_dir}\1-1-2.table ." else "shell cp ${input_dir}/1-1-2.table ."
 post_commands: ! ""
 input_file: in.metal
 pair_style: hybrid/overlay table linear 1200 threebody/table

unittest/fortran/CMakeLists.txt

@@ -17,7 +17,7 @@ if(CMAKE_Fortran_COMPILER)
   get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE)
   if(BUILD_MPI)
     find_package(MPI REQUIRED)
-    if((NOT MPI_Fortran) OR (NOT MPI_Fortran_HAVE_F77_HEADER) OR (NOT MPI_Fortran_HAVE_F90_MODULE))
+    if((NOT MPI_Fortran_FOUND) OR (NOT MPI_Fortran_HAVE_F77_HEADER))
       message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no MPI support for Fortran")
       return()
     endif()
@@ -29,7 +29,8 @@ if(CMAKE_Fortran_COMPILER)
   add_library(flammps STATIC ${LAMMPS_FORTRAN_MODULE})
 
   add_executable(test_fortran_create wrap_create.cpp test_fortran_create.f90)
-  target_link_libraries(test_fortran_create PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)
+  target_link_libraries(test_fortran_create PRIVATE lammps MPI::MPI_Fortran GTest::GTestMain)
+  target_include_directories(test_fortran_create PRIVATE "${LAMMPS_SOURCE_DIR}/../fortran")
   add_test(NAME FortranOpen COMMAND test_fortran_create)
 
   add_executable(test_fortran_commands wrap_commands.cpp test_fortran_commands.f90)

unittest/fortran/test_fortran_create.f90

@@ -1,3 +1,5 @@
+include 'lammps.f90'
+
 MODULE keepcreate
   USE liblammps
   TYPE(LAMMPS) :: lmp
@@ -75,10 +77,11 @@ SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close")
 END SUBROUTINE f_lammps_close
 
 FUNCTION f_lammps_get_comm() BIND(C, name="f_lammps_get_comm")
+  USE ISO_C_BINDING, ONLY: c_int
   USE liblammps
   USE keepcreate, ONLY: mycomm
   IMPLICIT NONE
-  INTEGER :: f_lammps_get_comm
+  INTEGER(c_int) :: f_lammps_get_comm
 
   f_lammps_get_comm = mycomm
 END FUNCTION f_lammps_get_comm