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

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This commit is contained in:
Dionysios Sema
2022-08-08 11:47:16 -06:00
committed by GitHub
parent 953d2c738b da8135c875
commit 5962dde035
19 changed files with 166 additions and 78 deletions
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4
cmake/CMakeLists.txt
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@ -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()

2
doc/src/Developer_utils.rst
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@ -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)

65
doc/src/Fortran.rst
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@ -38,11 +38,11 @@ found together with equivalent examples in C and C++ in the
.. note::
A contributed (and complete!) Fortran interface that more
closely resembles the C-library interface is available
in the ``examples/COUPLE/fortran2`` folder. Please see the
``README`` file in that folder for more information about it
and how to contact its author and maintainer.
A contributed (and more complete!) Fortran interface that more
closely resembles the C-library interface is available in the
``examples/COUPLE/fortran2`` folder. Please see the ``README`` file
in that folder for more information about it and how to contact its
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.
It holds a reference to the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>` class instance
that any of the included calls are forwarded to.
Derived type that is the general class of the Fortran interface. It
holds a reference to the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>`
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

5
doc/src/Manual.rst
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@ -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

2
doc/src/Packages_details.rst
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@ -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/>`_.

18
doc/src/variable.rst
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@ -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

12
doc/utils/sphinx-config/_static/css/lammps.css
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@ -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;

68
fortran/lammps.f90
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@ -54,20 +54,18 @@ MODULE LIBLAMMPS
! interface definitions for calling functions in library.cpp
INTERFACE
FUNCTION lammps_open(argc,argv,comm) &
BIND(C, name='lammps_open_fortran')
FUNCTION lammps_open(argc, argv, comm) 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) &
BIND(C, name='lammps_open_no_mpi')
FUNCTION lammps_open_no_mpi(argc, argv, handle) 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) &
BIND(C, name='lammps_commands_list')
SUBROUTINE lammps_commands_list(handle, ncmd, cmds) 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) &
BIND(C, name='lammps_commands_string')
SUBROUTINE lammps_commands_string(handle, str) 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 :: i,argc
INTEGER(c_int) :: i, c_comm, 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])
DO i=1,n
CALL C_F_POINTER(ptr, c_string, [1])
DO i=1, n
c_string(i) = f_string(i:i)
END DO
c_string(n+1) = c_null_char

2
src/fix_store_peratom.h
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@ -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

2
src/library.cpp
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@ -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);
}
/* ---------------------------------------------------------------------- */

4
src/neighbor.cpp
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@ -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;

4
src/npair_trim.cpp
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@ -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];

15
src/variable.cpp
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@ -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);

17
unittest/commands/test_variables.cpp
View File

@ -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");

6
unittest/force-styles/CMakeLists.txt
View File

@ -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})

2
unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
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@ -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

4
unittest/force-styles/tests/atomic-pair-threebody_table.yaml
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@ -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 .
shell cp ${input_dir}/1-1-2.table .
if $(is_os(^Windows)) then "shell copy ${input_dir}\1-1-1.table ." else "shell cp ${input_dir}/1-1-1.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

5
unittest/fortran/CMakeLists.txt
View File

@ -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)

5
unittest/fortran/test_fortran_create.f90
View File

@ -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