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Merge pull request #3102 from akohlmey/mpi-stubs-simplify

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Porting unit tests to run natively on Windows
This commit is contained in:
Axel Kohlmeyer
2022-01-31 21:37:48 -05:00
committed by GitHub
parent 705bfc10a1 d80ba0d57a
commit 76c57d54c1
68 changed files with 675 additions and 353 deletions
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10
.github/workflows/compile-msvc.yml vendored
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@ -1,5 +1,5 @@
# GitHub action to build LAMMPS on Windows with Visual C++
name: "Native Windows Compilation"
name: "Native Windows Compilation and Unit Tests"
on:
push:
@ -23,7 +23,8 @@ jobs:
cmake -C cmake/presets/windows.cmake \
-S cmake -B build \
-D BUILD_SHARED_LIBS=on \
-D LAMMPS_EXCEPTIONS=on
-D LAMMPS_EXCEPTIONS=on \
-D ENABLE_TESTING=on
cmake --build build --config Release
- name: Run LAMMPS executable
@ -31,3 +32,8 @@ jobs:
run: |
./build/Release/lmp.exe -h
./build/Release/lmp.exe -in bench/in.lj
- name: Run Unit Tests
working-directory: build
shell: bash
run: ctest -V -C Release

38
cmake/CMakeLists.txt
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@ -19,6 +19,9 @@ set(SOVERSION 0)
get_filename_component(LAMMPS_DIR ${CMAKE_CURRENT_SOURCE_DIR}/.. ABSOLUTE)
get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE)
# collect all executables and shared libs in the top level build folder
set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR})
set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR})
set(LAMMPS_SOURCE_DIR ${LAMMPS_DIR}/src)
set(LAMMPS_LIB_SOURCE_DIR ${LAMMPS_DIR}/lib)
@ -280,35 +283,19 @@ if(BUILD_MPI)
# We use a non-standard procedure to cross-compile with MPI on Windows
if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
include(MPI4WIN)
target_link_libraries(lammps PUBLIC MPI::MPI_CXX)
else()
find_package(MPI REQUIRED)
target_link_libraries(lammps PUBLIC MPI::MPI_CXX)
option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
if(LAMMPS_LONGLONG_TO_LONG)
target_compile_definitions(lammps PRIVATE -DLAMMPS_LONGLONG_TO_LONG)
endif()
endif()
target_link_libraries(lammps PUBLIC MPI::MPI_CXX)
else()
file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.cpp)
add_library(mpi_stubs STATIC ${MPI_SOURCES})
set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_MACHINE})
target_include_directories(mpi_stubs PUBLIC $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
if(BUILD_SHARED_LIBS)
target_link_libraries(lammps PRIVATE mpi_stubs)
if(MSVC)
target_link_libraries(lmp PRIVATE mpi_stubs)
target_include_directories(lmp INTERFACE $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
target_compile_definitions(lmp INTERFACE $<INSTALL_INTERFACE:LAMMPS_LIB_NO_MPI>)
endif()
target_include_directories(lammps INTERFACE $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
target_compile_definitions(lammps INTERFACE $<INSTALL_INTERFACE:LAMMPS_LIB_NO_MPI>)
else()
target_include_directories(lammps INTERFACE $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
target_compile_definitions(lammps INTERFACE $<INSTALL_INTERFACE:LAMMPS_LIB_NO_MPI>)
target_link_libraries(lammps PUBLIC mpi_stubs)
endif()
add_library(MPI::MPI_CXX ALIAS mpi_stubs)
target_sources(lammps PRIVATE ${LAMMPS_SOURCE_DIR}/STUBS/mpi.cpp)
add_library(mpi_stubs INTERFACE)
target_include_directories(mpi_stubs INTERFACE $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
target_link_libraries(lammps PUBLIC mpi_stubs)
endif()
set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
@ -590,11 +577,10 @@ if(PKG_ATC)
if(LAMMPS_SIZES STREQUAL "BIGBIG")
message(FATAL_ERROR "The ATC Package is not compatible with -DLAMMPS_BIGBIG")
endif()
target_link_libraries(atc PRIVATE ${LAPACK_LIBRARIES})
if(BUILD_MPI)
target_link_libraries(atc PRIVATE MPI::MPI_CXX)
target_link_libraries(atc PRIVATE ${LAPACK_LIBRARIES} MPI::MPI_CXX)
else()
target_link_libraries(atc PRIVATE mpi_stubs)
target_link_libraries(atc PRIVATE ${LAPACK_LIBRARIES} mpi_stubs)
endif()
target_include_directories(atc PRIVATE ${LAMMPS_SOURCE_DIR})
target_compile_definitions(atc PRIVATE -DLAMMPS_${LAMMPS_SIZES})
@ -690,6 +676,7 @@ endif()
set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})
set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
set_target_properties(lammps PROPERTIES PREFIX "lib")
target_include_directories(lammps PUBLIC $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/lammps>)
file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps)
foreach(_HEADER ${LAMMPS_CXX_HEADERS})
@ -709,6 +696,9 @@ foreach(_DEF ${LAMMPS_DEFINES})
endforeach()
if(BUILD_SHARED_LIBS)
install(TARGETS lammps EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
if(NOT BUILD_MPI)
install(TARGETS mpi_stubs EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY)
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
install(EXPORT LAMMPS_Targets FILE LAMMPS_Targets.cmake NAMESPACE LAMMPS:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS)

9
cmake/Modules/Packages/GPU.cmake
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@ -422,13 +422,12 @@ RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
RegisterFixStyle(${GPU_SOURCES_DIR}/fix_gpu.h)
get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
if(NOT BUILD_MPI)
# mpistubs is aliased to MPI::MPI_CXX, but older versions of cmake won't work forward the include path
target_link_libraries(gpu PRIVATE mpi_stubs)
else()
if(BUILD_MPI)
target_link_libraries(gpu PRIVATE MPI::MPI_CXX)
else()
target_link_libraries(gpu PRIVATE mpi_stubs)
endif()
target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES})
set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_MACHINE})
target_sources(lammps PRIVATE ${GPU_SOURCES})

8
cmake/Modules/generate_lmpgitversion.cmake
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@ -24,10 +24,10 @@ if(GIT_FOUND AND EXISTS ${LAMMPS_DIR}/.git)
OUTPUT_STRIP_TRAILING_WHITESPACE)
endif()
set(temp "${temp}const bool LAMMPS_NS::LAMMPS::has_git_info = ${temp_git_info};\n")
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_commit[] = \"${temp_git_commit}\";\n")
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_branch[] = \"${temp_git_branch}\";\n")
set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_descriptor[] = \"${temp_git_describe}\";\n")
set(temp "${temp}bool LAMMPS_NS::LAMMPS::has_git_info() { return ${temp_git_info}; }\n")
set(temp "${temp}const char *LAMMPS_NS::LAMMPS::git_commit() { return \"${temp_git_commit}\"; }\n")
set(temp "${temp}const char *LAMMPS_NS::LAMMPS::git_branch() { return \"${temp_git_branch}\"; }\n")
set(temp "${temp}const char *LAMMPS_NS::LAMMPS::git_descriptor() { return \"${temp_git_describe}\"; }\n")
set(temp "${temp}#endif\n\n")
message(STATUS "Generating lmpgitversion.h...")

6
cmake/presets/gcc.cmake
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@ -3,19 +3,19 @@
set(CMAKE_CXX_COMPILER "g++" CACHE STRING "" FORCE)
set(CMAKE_C_COMPILER "gcc" CACHE STRING "" FORCE)
set(CMAKE_Fortran_COMPILER "gfortran" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_DEBUG "-Wall -g" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Og -g" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-g -O2 -DNDEBUG" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
set(MPI_CXX "g++" CACHE STRING "" FORCE)
set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
set(MPI_C "gcc" CACHE STRING "" FORCE)
set(MPI_C_COMPILER "mpicc" CACHE STRING "" FORCE)
set(CMAKE_C_FLAGS_DEBUG "-Wall -g" CACHE STRING "" FORCE)
set(CMAKE_C_FLAGS_DEBUG "-Wall -Og -g" CACHE STRING "" FORCE)
set(CMAKE_C_FLAGS_RELWITHDEBINFO "-g -O2 -DNDEBUG" CACHE STRING "" FORCE)
set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
set(MPI_Fortran "gfortran" CACHE STRING "" FORCE)
set(MPI_Fortran_COMPILER "mpifort" CACHE STRING "" FORCE)
set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -g -std=f2003" CACHE STRING "" FORCE)
set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Og -g -std=f2003" CACHE STRING "" FORCE)
set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-g -O2 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
unset(HAVE_OMP_H_INCLUDE CACHE)

3
python/lammps/core.py
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@ -89,6 +89,9 @@ class lammps(object):
modpath = dirname(abspath(getsourcefile(lambda:0)))
# for windows installers the shared library is in a different folder
winpath = abspath(os.path.join(modpath,'..','..','bin'))
# allow override for running tests on Windows
if (os.environ.get("LAMMPSDLLPATH")):
winpath = os.environ.get("LAMMPSDLLPATH")
self.lib = None
self.lmp = None

2
src/KOKKOS/fix_deform_kokkos.cpp
View File

@ -319,7 +319,7 @@ void FixDeformKokkos::end_of_step()
// if (mask[i] & groupbit)
// domain->x2lamda(x[i],x[i]);
if (nrigid)
if (rfix.size() > 0)
error->all(FLERR,"Cannot (yet) use rigid bodies with fix deform and Kokkos");
//for (i = 0; i < nrigid; i++)
// modify->fix[rfix[i]]->deform(0);

6
src/MANYBODY/pair_eam_cd.cpp
View File

@ -505,8 +505,10 @@ void PairEAMCD::read_h_coeff(char *filename)
utils::getsyserror());
char *buf = new char[MAXLINE+1];
utils::sfread(FLERR, buf, 1, MAXLINE, fptr, filename, error);
buf[MAXLINE] = '\0'; // must 0-terminate buffer for string processing
auto rv = fread(buf,1,MAXLINE,fptr);
if (rv == 0) error->one(FLERR,"Failure to read h(x) coeffs: {}", utils::getsyserror());
buf[rv] = '\0'; // must 0-terminate buffer for string processing
Tokenizer lines(buf, "\n");
delete[] buf;

8
src/Makefile
View File

@ -356,10 +356,10 @@ gitversion:
branch='(unknown)' ; \
describe='(unknown)' ; \
fi ; \
echo "const bool LAMMPS_NS::LAMMPS::has_git_info = $${git};" >> ${TMPNAME}.lmpgitversion ; \
echo "const char LAMMPS_NS::LAMMPS::git_commit[] = \"$${commit}\";" >> ${TMPNAME}.lmpgitversion ; \
echo "const char LAMMPS_NS::LAMMPS::git_branch[] = \"$${branch}\";" >> ${TMPNAME}.lmpgitversion ; \
echo "const char LAMMPS_NS::LAMMPS::git_descriptor[] = \"$${describe}\";" >> ${TMPNAME}.lmpgitversion
echo "bool LAMMPS_NS::LAMMPS::has_git_info() { return $${git}; }" >> ${TMPNAME}.lmpgitversion ; \
echo "const char *LAMMPS_NS::LAMMPS::git_commit() { return \"$${commit}\"; }" >> ${TMPNAME}.lmpgitversion ; \
echo "const char *LAMMPS_NS::LAMMPS::git_branch() { return \"$${branch}\"; }" >> ${TMPNAME}.lmpgitversion ; \
echo "const char *LAMMPS_NS::LAMMPS::git_descriptor() { return \"$${describe}\"; }" >> ${TMPNAME}.lmpgitversion
@echo '#endif' >> ${TMPNAME}.lmpgitversion
@if [ -f lmpgitversion.h ]; \
then test "`diff --brief ${TMPNAME}.lmpgitversion lmpgitversion.h`" != "" && \

6
src/PYTHON/python_impl.cpp
View File

@ -329,9 +329,11 @@ void PythonImpl::invoke_function(int ifunc, char *result)
if (pfuncs[ifunc].noutput) {
int otype = pfuncs[ifunc].otype;
if (otype == INT) {
sprintf(result, "%ld", PY_INT_AS_LONG(pValue));
auto value = fmt::format("{}", PY_INT_AS_LONG(pValue));
strncpy(result, value.c_str(), Variable::VALUELENGTH - 1);
} else if (otype == DOUBLE) {
sprintf(result, "%.15g", PyFloat_AsDouble(pValue));
auto value = fmt::format("{:.15g}", PyFloat_AsDouble(pValue));
strncpy(result, value.c_str(), Variable::VALUELENGTH - 1);
} else if (otype == STRING) {
const char *pystr = PY_STRING_AS_STRING(pValue);
if (pfuncs[ifunc].longstr)

6
src/atom.cpp
View File

@ -1052,7 +1052,7 @@ void Atom::deallocate_topology()
void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
int type_offset, int shiftflag, double *shift)
{
int m,xptr,iptr;
int xptr,iptr;
imageint imagedata;
double xdata[3],lamda[3];
double *coord;
@ -1197,7 +1197,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
void Atom::data_vels(int n, char *buf, tagint id_offset)
{
int j,m;
int m;
char *next;
next = strchr(buf,'\n');
@ -1576,7 +1576,7 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
void Atom::data_bonus(int n, char *buf, AtomVec *avec_bonus, tagint id_offset)
{
int j,m;
int m;
char *next;
next = strchr(buf,'\n');

2
src/compute_pair_local.cpp
View File

@ -226,13 +226,13 @@ int ComputePairLocal::compute_pairs(int flag)
factor_lj = special_lj[sbmask(j)];
factor_coul = special_coul[sbmask(j)];
j &= NEIGHMASK;
jtag = tag[j];
if (!(mask[j] & groupbit)) continue;
// itag = jtag is possible for long cutoffs that include images of self
if (newton_pair == 0 && j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {

6
src/dump.cpp
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@ -1009,13 +1009,13 @@ void Dump::balance()
// send for this proc
if (iproc_prev != me) {
MPI_Send(&buf[procstart*size_one],procnsend*size_one,MPI_DOUBLE,procsend,0,world);
MPI_Send(&buf[procstart*size_one],procnsend*size_one,MPI_DOUBLE,procsend,0,world);
} else {
// sending to self, copy buffers
int offset_me = proc_offsets[me] - proc_new_offsets[me];
memcpy(&buf_balance[(offset_me + procstart)*size_one],&buf[procstart*size_one],procnsend*size_one*sizeof(double));
int offset_me = proc_offsets[me] - proc_new_offsets[me];
memcpy(&buf_balance[(offset_me + procstart)*size_one],&buf[procstart*size_one],sizeof(double)*procnsend*size_one);
}
procstart = i;

9
src/dump_cfg.cpp
View File

@ -167,16 +167,13 @@ int DumpCFG::convert_string(int n, double *mybuf)
offset += sprintf(&sbuf[offset],"%s \n",typenames[(int) mybuf[m]]);
} else if (j >= 2) {
if (vtype[j] == Dump::INT)
offset +=
sprintf(&sbuf[offset],vformat[j],static_cast<int> (mybuf[m]));
offset += sprintf(&sbuf[offset],vformat[j],static_cast<int> (mybuf[m]));
else if (vtype[j] == Dump::DOUBLE)
offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]);
else if (vtype[j] == Dump::STRING)
offset +=
sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]);
offset += sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]);
else if (vtype[j] == Dump::BIGINT)
offset +=
sprintf(&sbuf[offset],vformat[j],static_cast<bigint> (mybuf[m]));
offset += sprintf(&sbuf[offset],vformat[j],static_cast<bigint> (mybuf[m]));
}
m++;
}

49
src/fix_deform.cpp
View File

@ -45,7 +45,7 @@ enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE};
/* ---------------------------------------------------------------------- */
FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
rfix(nullptr), irregular(nullptr), set(nullptr)
irregular(nullptr), set(nullptr)
{
if (narg < 4) error->all(FLERR,"Illegal fix deform command");
@ -127,8 +127,8 @@ rfix(nullptr), irregular(nullptr), set(nullptr)
error->all(FLERR,"Illegal fix deform command");
if (strstr(arg[iarg+3],"v_") != arg[iarg+3])
error->all(FLERR,"Illegal fix deform command");
delete [] set[index].hstr;
delete [] set[index].hratestr;
delete[] set[index].hstr;
delete[] set[index].hratestr;
set[index].hstr = utils::strdup(&arg[iarg+2][2]);
set[index].hratestr = utils::strdup(&arg[iarg+3][2]);
iarg += 4;
@ -185,8 +185,8 @@ rfix(nullptr), irregular(nullptr), set(nullptr)
error->all(FLERR,"Illegal fix deform command");
if (strstr(arg[iarg+3],"v_") != arg[iarg+3])
error->all(FLERR,"Illegal fix deform command");
delete [] set[index].hstr;
delete [] set[index].hratestr;
delete[] set[index].hstr;
delete[] set[index].hratestr;
set[index].hstr = utils::strdup(&arg[iarg+2][2]);
set[index].hratestr = utils::strdup(&arg[iarg+3][2]);
iarg += 4;
@ -344,7 +344,6 @@ rfix(nullptr), irregular(nullptr), set(nullptr)
force_reneighbor = 1;
next_reneighbor = -1;
nrigid = 0;
flip = 0;
if (force_reneighbor) irregular = new Irregular(lmp);
@ -359,12 +358,11 @@ FixDeform::~FixDeform()
{
if (set) {
for (int i = 0; i < 6; i++) {
delete [] set[i].hstr;
delete [] set[i].hratestr;
delete[] set[i].hstr;
delete[] set[i].hratestr;
}
}
delete [] set;
delete [] rfix;
delete[] set;
delete irregular;
@ -396,9 +394,8 @@ void FixDeform::init()
// domain, fix nvt/sllod, compute temp/deform only work on single h_rate
int count = 0;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"deform") == 0) count++;
if (count > 1) error->all(FLERR,"More than one fix deform");
if (modify->get_fix_by_style("deform").size() > 1)
error->all(FLERR,"More than one fix deform");
// Kspace setting
@ -609,20 +606,12 @@ void FixDeform::init()
}
// detect if any rigid fixes exist so rigid bodies can be rescaled
// rfix[] = indices to each fix rigid
// rfix[] = vector with pointers to each fix rigid
delete [] rfix;
nrigid = 0;
rfix = nullptr;
rfix.clear();
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->rigid_flag) nrigid++;
if (nrigid) {
rfix = new int[nrigid];
nrigid = 0;
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->rigid_flag) rfix[nrigid++] = i;
}
for (auto ifix : modify->get_fix_list())
if (ifix->rigid_flag) rfix.push_back(ifix);
}
/* ----------------------------------------------------------------------
@ -894,9 +883,8 @@ void FixDeform::end_of_step()
if (mask[i] & groupbit)
domain->x2lamda(x[i],x[i]);
if (nrigid)
for (i = 0; i < nrigid; i++)
modify->fix[rfix[i]]->deform(0);
for (auto ifix : rfix)
ifix->deform(0);
}
// reset global and local box to new size/shape
@ -934,9 +922,8 @@ void FixDeform::end_of_step()
if (mask[i] & groupbit)
domain->lamda2x(x[i],x[i]);
if (nrigid)
for (i = 0; i < nrigid; i++)
modify->fix[rfix[i]]->deform(1);
for (auto ifix : rfix)
ifix->deform(1);
}
// redo KSpace coeffs since box has changed

3
src/fix_deform.h
View File

@ -45,8 +45,7 @@ class FixDeform : public Fix {
double *h_rate, *h_ratelo;
int varflag; // 1 if VARIABLE option is used, 0 if not
int kspace_flag; // 1 if KSpace invoked, 0 if not
int nrigid; // number of rigid fixes
int *rfix; // indices of rigid fixes
std::vector<Fix *> rfix; // pointers to rigid fixes
class Irregular *irregular; // for migrating atoms after box flips
double TWOPI;

4
src/info.cpp
View File

@ -278,9 +278,9 @@ void Info::command(int narg, char **arg)
fmt::print(out,"\nLAMMPS version: {} / {}\n",
lmp->version, lmp->num_ver);
if (lmp->has_git_info)
if (lmp->has_git_info())
fmt::print(out,"Git info: {} / {} / {}\n",
lmp->git_branch, lmp->git_descriptor,lmp->git_commit);
lmp->git_branch(), lmp->git_descriptor(),lmp->git_commit());
fmt::print(out,"\nOS information: {}\n\n",platform::os_info());

11
src/input.cpp
View File

@ -978,10 +978,15 @@ void Input::include()
if (nfile == maxfile)
error->one(FLERR,"Too many nested levels of input scripts");
infile = fopen(arg[0],"r");
// expand variables
int n = strlen(arg[0]) + 1;
if (n > maxline) reallocate(line,maxline,n);
strcpy(line,arg[0]);
substitute(line,work,maxline,maxwork,0);
infile = fopen(line,"r");
if (infile == nullptr)
error->one(FLERR,"Cannot open input script {}: {}",
arg[0], utils::getsyserror());
error->one(FLERR,"Cannot open input script {}: {}", line, utils::getsyserror());
infiles[nfile++] = infile;
}

4
src/lammps.cpp
View File

@ -1149,9 +1149,9 @@ void _noopt LAMMPS::help()
// general help message about command line and flags
if (has_git_info) {
if (has_git_info()) {
fprintf(fp,"\nLarge-scale Atomic/Molecular Massively Parallel Simulator - "
LAMMPS_VERSION UPDATE_STRING "\nGit info (%s / %s)\n\n",git_branch, git_descriptor);
LAMMPS_VERSION UPDATE_STRING "\nGit info (%s / %s)\n\n",git_branch(), git_descriptor());
} else {
fprintf(fp,"\nLarge-scale Atomic/Molecular Massively Parallel Simulator - "
LAMMPS_VERSION UPDATE_STRING "\n\n");

8
src/lammps.h
View File

@ -73,10 +73,10 @@ class LAMMPS {
static const char *installed_packages[];
static bool is_installed_pkg(const char *pkg);
static const bool has_git_info;
static const char git_commit[];
static const char git_branch[];
static const char git_descriptor[];
static bool has_git_info();
static const char *git_commit();
static const char *git_branch();
static const char *git_descriptor();
LAMMPS(int, char **, MPI_Comm);
~LAMMPS();

2
src/utils.cpp
View File

@ -1028,7 +1028,7 @@ std::vector<std::string> utils::split_words(const std::string &text)
------------------------------------------------------------------------- */
std::vector<std::string> utils::split_lines(const std::string &text)
{
return Tokenizer(text, "\n").as_vector();
return Tokenizer(text, "\r\n").as_vector();
}
/* ----------------------------------------------------------------------

2
src/write_dump.cpp
View File

@ -68,6 +68,7 @@ void WriteDump::command(int narg, char **arg)
#undef DUMP_CLASS
} else error->all(FLERR,utils::check_packages_for_style("dump",arg[1],lmp));
delete[] dumpargs;
if (modindex < narg) dump->modify_params(narg-modindex-1,&arg[modindex+1]);
@ -89,5 +90,4 @@ void WriteDump::command(int narg, char **arg)
// delete the Dump instance and local storage
delete dump;
delete [] dumpargs;
}

4
tools/msi2lmp/src/GetParameters.c
View File

@ -9,14 +9,14 @@
static int find_improper_body_data(char [][5],struct FrcFieldItem,int *);
static void rearrange_improper(int,int);
static int find_trigonal_body_data(char [][5],struct FrcFieldItem);
static int find_angleangle_data(char [][5],struct FrcFieldItem,int[]);
static int find_angleangle_data(char [][5],struct FrcFieldItem,int[3]);
static int find_match(int, char [][5],struct FrcFieldItem,int *);
static int match_types(int,int,char [][5],char [][5],int *);
static double get_r0(int,int);
static double get_t0(int,int,int);
static int quo_cp();
static void get_equivs(int,char [][5],char[][5]);
static int find_equiv_type(char[]);
static int find_equiv_type(char[5]);
/**********************************************************************/
/* */

9
unittest/CMakeLists.txt
View File

@ -26,24 +26,21 @@ add_library(GTest::GMockMain ALIAS gmock_main)
# the LAMMPS version header in the output for an empty input
file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/in.empty "")
add_test(NAME RunLammps
COMMAND $<TARGET_FILE:lmp> -log none -echo none -in in.empty
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
COMMAND $<TARGET_FILE:lmp> -log none -echo none -in in.empty)
set_tests_properties(RunLammps PROPERTIES
ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=1"
PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?\\)")
# check if the compiled executable will print the help message
add_test(NAME HelpMessage
COMMAND $<TARGET_FILE:lmp> -h
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
COMMAND $<TARGET_FILE:lmp> -h)
set_tests_properties(HelpMessage PROPERTIES
ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=1"
PASS_REGULAR_EXPRESSION ".*Large-scale Atomic/Molecular Massively Parallel Simulator -.*Usage example:.*")
# check if the compiled executable will error out on an invalid command line flag
add_test(NAME InvalidFlag
COMMAND $<TARGET_FILE:lmp> -xxx
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
COMMAND $<TARGET_FILE:lmp> -xxx)
set_tests_properties(InvalidFlag PROPERTIES
ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=1"
PASS_REGULAR_EXPRESSION "ERROR: Invalid command-line argument.*")

12
unittest/c-library/CMakeLists.txt
View File

@ -1,26 +1,26 @@
add_executable(test_library_open test_library_open.cpp test_main.cpp)
target_link_libraries(test_library_open PRIVATE lammps GTest::GMock)
add_test(LibraryOpen test_library_open)
add_test(NAME LibraryOpen COMMAND test_library_open)
add_executable(test_library_commands test_library_commands.cpp test_main.cpp)
target_link_libraries(test_library_commands PRIVATE lammps GTest::GMock)
add_test(LibraryCommands test_library_commands)
add_test(NAME LibraryCommands COMMAND test_library_commands)
add_executable(test_library_external test_library_external.cpp test_main.cpp)
target_link_libraries(test_library_external PRIVATE lammps GTest::GMock)
add_test(LibraryExternal test_library_external)
add_test(NAME LibraryExternal COMMAND test_library_external)
add_executable(test_library_properties test_library_properties.cpp test_main.cpp)
target_link_libraries(test_library_properties PRIVATE lammps GTest::GMock)
target_compile_definitions(test_library_properties PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
add_test(LibraryProperties test_library_properties)
add_test(NAME LibraryProperties COMMAND test_library_properties)
set_tests_properties(LibraryProperties PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
add_executable(test_library_scatter_gather test_library_scatter_gather.cpp test_main.cpp)
target_link_libraries(test_library_scatter_gather PRIVATE lammps GTest::GMock)
target_compile_definitions(test_library_scatter_gather PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
add_test(LibraryScatterGather test_library_scatter_gather)
add_test(NAME LibraryScatterGather COMMAND test_library_scatter_gather)
set_tests_properties(LibraryScatterGather PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
set(TEST_CONFIG_DEFS "-DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR};-DLAMMPS_${LAMMPS_SIZES}")
@ -65,7 +65,7 @@ endforeach()
add_executable(test_library_config test_library_config.cpp test_main.cpp)
target_link_libraries(test_library_config PRIVATE lammps GTest::GMock)
target_compile_definitions(test_library_config PRIVATE ${TEST_CONFIG_DEFS})
add_test(LibraryConfig test_library_config)
add_test(NAME LibraryConfig COMMAND test_library_config)
add_executable(test_library_mpi test_library_mpi.cpp)
target_link_libraries(test_library_mpi PRIVATE lammps GTest::GMock)

16
unittest/c-library/test_library_commands.cpp
View File

@ -20,7 +20,7 @@ const char *cont_input[] = {"create_atoms 1 single &", "0.2 0.1 0.1"};
class LibraryCommands : public ::testing::Test {
protected:
void *lmp;
LibraryCommands() = default;
LibraryCommands() = default;
~LibraryCommands() override = default;
void SetUp() override
@ -55,13 +55,13 @@ TEST_F(LibraryCommands, from_file)
const char cont_file[] = "in.cont";
fp = fopen(demo_file, "w");
for (auto & inp : demo_input) {
for (auto &inp : demo_input) {
fputs(inp, fp);
fputc('\n', fp);
}
fclose(fp);
fp = fopen(cont_file, "w");
for (auto & inp : cont_input) {
for (auto &inp : cont_input) {
fputs(inp, fp);
fputc('\n', fp);
}
@ -85,7 +85,7 @@ TEST_F(LibraryCommands, from_line)
{
EXPECT_EQ(lammps_get_natoms(lmp), 0);
if (!verbose) ::testing::internal::CaptureStdout();
for (auto & inp : demo_input) {
for (auto &inp : demo_input) {
lammps_command(lmp, inp);
}
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -106,11 +106,11 @@ TEST_F(LibraryCommands, from_string)
{
std::string cmds("");
for (auto & inp : demo_input) {
for (auto &inp : demo_input) {
cmds += inp;
cmds += "\n";
}
for (auto & inp : cont_input) {
for (auto &inp : cont_input) {
cmds += inp;
cmds += "\n";
}
@ -126,11 +126,11 @@ TEST_F(LibraryCommands, from_string)
if (!verbose) ::testing::internal::GetCapturedStdout();
cmds.clear();
for (auto & inp : demo_input) {
for (auto &inp : demo_input) {
cmds += inp;
cmds += "\r\n";
}
for (auto & inp : cont_input) {
for (auto &inp : cont_input) {
cmds += inp;
cmds += "\r\n";
}

2
unittest/c-library/test_library_config.cpp
View File

@ -22,7 +22,7 @@ protected:
void *lmp;
std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
LibraryConfig() = default;
LibraryConfig() = default;
~LibraryConfig() override = default;
void SetUp() override

8
unittest/c-library/test_library_properties.cpp
View File

@ -23,7 +23,7 @@ protected:
void *lmp;
std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
LibraryProperties() = default;
LibraryProperties() = default;
~LibraryProperties() override = default;
void SetUp() override
@ -436,8 +436,10 @@ class AtomProperties : public ::testing::Test {
protected:
void *lmp;
AtomProperties()= default;;
~AtomProperties() override= default;;
AtomProperties() = default;
;
~AtomProperties() override = default;
;
void SetUp() override
{

2
unittest/c-library/test_library_scatter_gather.cpp
View File

@ -23,7 +23,7 @@ protected:
void *lmp;
std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
GatherProperties() = default;
GatherProperties() = default;
~GatherProperties() override = default;
void SetUp() override

14
unittest/commands/CMakeLists.txt
View File

@ -9,21 +9,21 @@ if((NOT (CMAKE_SYSTEM_NAME STREQUAL "Windows")) AND PKG_PLUGIN)
endif()
target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock)
add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME SimpleCommands COMMAND test_simple_commands)
set_tests_properties(SimpleCommands PROPERTIES
ENVIRONMENT "LAMMPS_PLUGIN_BIN_DIR=${CMAKE_BINARY_DIR}/build-plugins")
ENVIRONMENT "LAMMPS_PLUGIN_BIN_DIR=${CMAKE_BINARY_DIR}")
add_executable(test_lattice_region test_lattice_region.cpp)
target_link_libraries(test_lattice_region PRIVATE lammps GTest::GMock)
add_test(NAME LatticeRegion COMMAND test_lattice_region WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME LatticeRegion COMMAND test_lattice_region)
add_executable(test_groups test_groups.cpp)
target_link_libraries(test_groups PRIVATE lammps GTest::GMock)
add_test(NAME Groups COMMAND test_groups WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME Groups COMMAND test_groups)
add_executable(test_variables test_variables.cpp)
target_link_libraries(test_variables PRIVATE lammps GTest::GMock)
add_test(NAME Variables COMMAND test_variables WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME Variables COMMAND test_variables)
add_executable(test_kim_commands test_kim_commands.cpp)
if(KIM_EXTRA_UNITTESTS)
@ -34,12 +34,12 @@ if(KIM_EXTRA_UNITTESTS)
endif()
endif()
target_link_libraries(test_kim_commands PRIVATE lammps GTest::GMock)
add_test(NAME KimCommands COMMAND test_kim_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME KimCommands COMMAND test_kim_commands)
add_executable(test_reset_ids test_reset_ids.cpp)
target_compile_definitions(test_reset_ids PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
target_link_libraries(test_reset_ids PRIVATE lammps GTest::GMock)
add_test(NAME ResetIDs COMMAND test_reset_ids WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME ResetIDs COMMAND test_reset_ids)
add_executable(test_mpi_load_balancing test_mpi_load_balancing.cpp)
target_link_libraries(test_mpi_load_balancing PRIVATE lammps GTest::GMock)

1
unittest/commands/data.fourmol
View File

@ -1 +0,0 @@
../force-styles/tests/data.fourmol

223
unittest/commands/data.fourmol Normal file
View File

@ -0,0 +1,223 @@
LAMMPS data file via write_data, version 5 May 2020, timestep = 0
29 atoms
5 atom types
24 bonds
5 bond types
30 angles
4 angle types
31 dihedrals
5 dihedral types
2 impropers
2 improper types
-6.024572 8.975428 xlo xhi
-7.692866 7.307134 ylo yhi
-8.086924 6.913076 zlo zhi
Masses
1 12.0107
2 4.00794
3 14.0067
4 15.9994
5 15.9994
Pair Coeffs # zero
1
2
3
4
5
Bond Coeffs # zero
1 1.5
2 1.1
3 1.3
4 1.2
5 1
Angle Coeffs # zero
1 110.1
2 111
3 120
4 108.5
Dihedral Coeffs # zero
1
2
3
4
5
Improper Coeffs # zero
1
2
Atoms # full
10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0
11 2 2 8.9999999999999997e-02 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 0 0 0
12 2 1 -2.7000000000000002e-01 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 0 0 0
13 2 2 8.9999999999999997e-02 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 0 0 0
14 2 2 8.9999999999999997e-02 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 0 0 0
2 1 2 3.1000000000000000e-01 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 0 0 0
3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 0 0 0
4 1 2 8.9999999999999997e-02 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00 0 0 0
6 1 1 5.1000000000000001e-01 2.9412607937706009e-01 2.2719282656652909e-01 -1.2843094067857870e+00 0 0 0
7 1 4 -5.1000000000000001e-01 3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 0 0 0
19 3 2 4.2359999999999998e-01 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 0 0 0
15 2 2 8.9999999999999997e-02 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 0 0 0
18 3 4 -8.4719999999999995e-01 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 0 0 0
20 3 2 4.2359999999999998e-01 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 0 0 0
8 2 3 -4.6999999999999997e-01 1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 0 0 0
9 2 2 3.1000000000000000e-01 1.3777459838125838e+00 -2.5366338669522998e-01 2.6877644730326306e-01 0 0 0
16 2 1 5.1000000000000001e-01 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 0 0 0
17 2 4 -5.1000000000000001e-01 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 0 0 0
1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 0 0 0
5 1 2 8.9999999999999997e-02 -8.9501761359359255e-01 9.3568128743071344e-01 4.0227731871484346e-01 0 0 0
21 4 5 -8.4719999999999995e-01 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 0 0 0
22 4 2 4.2359999999999998e-01 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 0 0 0
23 4 2 4.2359999999999998e-01 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 0 0 0
24 5 5 -8.4719999999999995e-01 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 0 0 0
25 5 2 4.2359999999999998e-01 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 0 0 0
26 5 2 4.2359999999999998e-01 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 0 0 0
27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 0 0 0
28 6 2 4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 0 0 0
29 6 2 4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 0 0 0
Velocities
1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
Bonds
1 5 1 2
2 3 1 3
3 2 3 4
4 2 3 5
5 1 3 6
6 3 6 8
7 4 6 7
8 5 8 9
9 3 8 10
10 2 10 11
11 1 10 12
12 1 10 16
13 2 12 13
14 2 12 14
15 2 12 15
16 4 16 17
17 5 18 19
18 5 18 20
19 5 21 22
20 5 21 23
21 5 24 25
22 5 24 26
23 5 27 28
24 5 27 29
Angles
1 4 2 1 3
2 4 1 3 5
3 4 1 3 4
4 4 1 3 6
5 4 4 3 5
6 2 5 3 6
7 2 4 3 6
8 3 3 6 7
9 3 3 6 8
10 3 7 6 8
11 2 6 8 9
12 2 9 8 10
13 3 6 8 10
14 2 8 10 11
15 3 8 10 16
16 2 11 10 12
17 1 12 10 16
18 1 8 10 12
19 2 11 10 16
20 2 10 12 15
21 2 10 12 14
22 2 10 12 13
23 4 13 12 15
24 4 13 12 14
25 4 14 12 15
26 4 10 16 17
27 1 19 18 20
28 1 22 21 23
29 1 25 24 26
30 1 28 27 29
Dihedrals
1 2 2 1 3 6
2 2 2 1 3 4
3 3 2 1 3 5
4 1 1 3 6 8
5 1 1 3 6 7
6 5 4 3 6 8
7 5 4 3 6 7
8 5 5 3 6 8
9 5 5 3 6 7
10 4 3 6 8 9
11 3 3 6 8 10
12 3 7 6 8 9
13 4 7 6 8 10
14 2 6 8 10 12
15 2 6 8 10 16
16 2 6 8 10 11
17 2 9 8 10 12
18 4 9 8 10 16
19 5 9 8 10 11
20 5 8 10 12 13
21 1 8 10 12 14
22 5 8 10 12 15
23 4 8 10 16 17
24 5 11 10 12 13
25 5 11 10 12 14
26 5 11 10 12 15
27 2 11 10 16 17
28 2 12 10 16 17
29 5 16 10 12 13
30 5 16 10 12 14
31 5 16 10 12 15
Impropers
1 1 6 3 8 7
2 2 8 6 10 9

1
unittest/commands/in.fourmol
View File

@ -1 +0,0 @@
../force-styles/tests/in.fourmol

30
unittest/commands/in.fourmol Normal file
View File

@ -0,0 +1,30 @@
variable newton_pair index on
variable newton_bond index on
variable bond_factor index 0.10
variable angle_factor index 0.25
variable dihedral_factor index 0.50
variable units index real
variable input_dir index .
variable data_file index ${input_dir}/data.fourmol
variable pair_style index 'zero 8.0'
variable bond_style index zero
variable angle_style index zero
variable dihedral_style index zero
variable improper_style index zero
variable t_target index 100.0
atom_style full
atom_modify map array
neigh_modify delay 2 every 2 check no
units ${units}
timestep 0.1
newton ${newton_pair} ${newton_bond}
special_bonds lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor}
pair_style ${pair_style}
bond_style ${bond_style}
angle_style ${angle_style}
dihedral_style ${dihedral_style}
improper_style ${improper_style}
read_data ${data_file}

1
unittest/commands/test_groups.cpp
View File

@ -34,7 +34,6 @@ using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
class GroupTest : public LAMMPSTest {

1
unittest/commands/test_kim_commands.cpp
View File

@ -33,7 +33,6 @@ bool verbose = false;
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::MatchesRegex;
using ::testing::StrEq;
class KimCommandsTest : public LAMMPSTest {

6
unittest/commands/test_lattice_region.cpp
View File

@ -35,8 +35,8 @@ bool verbose = false;
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::ContainsRegex;
using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
class LatticeRegionTest : public LAMMPSTest {
@ -82,7 +82,7 @@ TEST_F(LatticeRegionTest, lattice_sc)
BEGIN_CAPTURE_OUTPUT();
command("lattice sc 1.0 spacing 1.5 2.0 3.0");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 1.5.* 2.* 3.*"));
ASSERT_THAT(output, ContainsRegex(".*Lattice spacing in x,y,z = 1.5.* 2.* 3.*"));
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->xlattice, 1.5);
@ -92,7 +92,7 @@ TEST_F(LatticeRegionTest, lattice_sc)
BEGIN_CAPTURE_OUTPUT();
command("lattice sc 2.0");
output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 2.* 2.* 2.*"));
ASSERT_THAT(output, ContainsRegex(".*Lattice spacing in x,y,z = 2.* 2.* 2.*"));
lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::SC);

5
unittest/commands/test_reset_ids.cpp
View File

@ -32,7 +32,6 @@ bool verbose = false;
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::MatchesRegex;
#define GETIDX(i) lmp->atom->map(i)
@ -47,8 +46,8 @@ protected:
LAMMPSTest::SetUp();
if (info->has_style("atom", "full")) {
BEGIN_HIDE_OUTPUT();
command("variable input_dir index " STRINGIFY(TEST_INPUT_FOLDER));
command("include ${input_dir}/in.fourmol");
command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\"");
command("include \"${input_dir}/in.fourmol\"");
END_HIDE_OUTPUT();
}
}

43
unittest/commands/test_simple_commands.cpp
View File

@ -39,8 +39,8 @@ bool verbose = false;
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::ContainsRegex;
using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
class SimpleCommandsTest : public LAMMPSTest {
@ -394,62 +394,62 @@ TEST_F(SimpleCommandsTest, Plugin)
lmp->input->one(fmt::format(loadfmt, "hello"));
auto text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
ASSERT_THAT(text, MatchesRegex(".*Loading plugin: Hello world command.*"));
ASSERT_THAT(text, ContainsRegex(".*Loading plugin: Hello world command.*"));
::testing::internal::CaptureStdout();
lmp->input->one(fmt::format(loadfmt, "xxx"));
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
ASSERT_THAT(text, MatchesRegex(".*Open of file .*xxx.* failed.*"));
ASSERT_THAT(text, ContainsRegex(".*Open of file .*xxx.* failed.*"));
::testing::internal::CaptureStdout();
lmp->input->one(fmt::format(loadfmt, "nve2"));
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
ASSERT_THAT(text, MatchesRegex(".*Loading plugin: NVE2 variant fix style.*"));
ASSERT_THAT(text, ContainsRegex(".*Loading plugin: NVE2 variant fix style.*"));
::testing::internal::CaptureStdout();
lmp->input->one("plugin list");
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
ASSERT_THAT(text, MatchesRegex(".*1: command style plugin hello"
".*2: fix style plugin nve2.*"));
ASSERT_THAT(text, ContainsRegex(".*1: command style plugin hello"
".*2: fix style plugin nve2.*"));
::testing::internal::CaptureStdout();
lmp->input->one(fmt::format(loadfmt, "hello"));
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
ASSERT_THAT(text, MatchesRegex(".*Ignoring load of command style hello: "
"must unload existing hello plugin.*"));
ASSERT_THAT(text, ContainsRegex(".*Ignoring load of command style hello: "
"must unload existing hello plugin.*"));
::testing::internal::CaptureStdout();
lmp->input->one("plugin unload command hello");
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
ASSERT_THAT(text, MatchesRegex(".*Unloading command style hello.*"));
ASSERT_THAT(text, ContainsRegex(".*Unloading command style hello.*"));
::testing::internal::CaptureStdout();
lmp->input->one("plugin unload pair nve2");
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
ASSERT_THAT(text, MatchesRegex(".*Ignoring unload of pair style nve2: not from a plugin.*"));
ASSERT_THAT(text, ContainsRegex(".*Ignoring unload of pair style nve2: not from a plugin.*"));
::testing::internal::CaptureStdout();
lmp->input->one("plugin unload fix nve2");
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
ASSERT_THAT(text, MatchesRegex(".*Unloading fix style nve2.*"));
ASSERT_THAT(text, ContainsRegex(".*Unloading fix style nve2.*"));
::testing::internal::CaptureStdout();
lmp->input->one("plugin unload fix nve");
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
ASSERT_THAT(text, MatchesRegex(".*Ignoring unload of fix style nve: not from a plugin.*"));
ASSERT_THAT(text, ContainsRegex(".*Ignoring unload of fix style nve: not from a plugin.*"));
::testing::internal::CaptureStdout();
lmp->input->one("plugin list");
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
ASSERT_THAT(text, MatchesRegex(".*Currently loaded plugins.*"));
ASSERT_THAT(text, ContainsRegex(".*Currently loaded plugins.*"));
}
#endif
@ -478,7 +478,13 @@ TEST_F(SimpleCommandsTest, Shell)
test_var = getenv("TEST_VARIABLE");
ASSERT_NE(test_var, nullptr);
#if defined(_WIN32)
// we cannot create empty environment variables on Windows so platform::putenv() sets their
// value to "1"
ASSERT_THAT(test_var, StrEq("1"));
#else
ASSERT_THAT(test_var, StrEq(""));
#endif
}
TEST_F(SimpleCommandsTest, CiteMe)
@ -495,8 +501,9 @@ TEST_F(SimpleCommandsTest, CiteMe)
std::string text = END_CAPTURE_OUTPUT();
// find the two unique citations, but not the third
ASSERT_THAT(text, MatchesRegex(".*one.*two.*"));
ASSERT_THAT(text, Not(MatchesRegex(".*one.*two.*one.*")));
ASSERT_THAT(text, ContainsRegex("test citation one.\n.*test citation two.*"));
ASSERT_THAT(text, Not(ContainsRegex(
"test citation one.\n.*test citation two.*\n.*test citation one.*")));
BEGIN_CAPTURE_OUTPUT();
lmp->citeme->add("test citation one:\n 0\n");
@ -507,8 +514,8 @@ TEST_F(SimpleCommandsTest, CiteMe)
text = END_CAPTURE_OUTPUT();
// find the forth (only differs in long citation) and sixth added citation
ASSERT_THAT(text, MatchesRegex(".*one.*three.*"));
ASSERT_THAT(text, Not(MatchesRegex(".*two.*")));
ASSERT_THAT(text, ContainsRegex("test citation one.*\n.*test citation three.*"));
ASSERT_THAT(text, Not(ContainsRegex("test_citation two.*\n")));
BEGIN_CAPTURE_OUTPUT();
lmp->citeme->add("test citation one:\n 1\n");
@ -521,7 +528,7 @@ TEST_F(SimpleCommandsTest, CiteMe)
text = END_CAPTURE_OUTPUT();
// no new citation. no CITE-CITE-CITE- lines
ASSERT_THAT(text, Not(MatchesRegex(".*CITE-CITE-CITE-CITE.*")));
ASSERT_THAT(text, Not(ContainsRegex(".*CITE-CITE-CITE-CITE.*")));
}
} // namespace LAMMPS_NS

26
unittest/commands/test_variables.cpp
View File

@ -36,8 +36,8 @@ using LAMMPS_NS::MathConst::MY_PI;
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::ContainsRegex;
using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
class VariableTest : public LAMMPSTest {
@ -317,7 +317,7 @@ TEST_F(VariableTest, Expressions)
ASSERT_TRUE(variable->equalstyle(ivar));
ASSERT_DOUBLE_EQ(variable->compute_equal(ivar), 2.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_three"), 3.0);
ASSERT_NEAR(variable->compute_equal("v_four"), MY_PI,1.0e-14);
ASSERT_NEAR(variable->compute_equal("v_four"), MY_PI, 1.0e-14);
ASSERT_GE(variable->compute_equal("v_five"), 20210310);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_seven"), -1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_eight"), 2.5);
@ -394,58 +394,58 @@ TEST_F(VariableTest, IfCommand)
BEGIN_CAPTURE_OUTPUT();
command("if 1>0 then 'print \"bingo!\"'");
auto text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if 1>2 then 'print \"bingo!\"' else 'print \"nope?\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*nope\?.*"));
ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (1<=0) then 'print \"bingo!\"' else 'print \"nope?\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*nope\?.*"));
ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (-1.0e-1<0.0E+0)|^(1<0) then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (${one}==1.0)&&(2>=1) then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if !((${one}!=1.0)||(2|^1)) then 'print \"missed\"' else 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (1>=2)&&(0&&1) then 'print \"missed\"' else 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if !1 then 'print \"missed\"' else 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if !(a==b) then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if x==x|^1==0 then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if x!=x|^a!=b then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if () then 'print \"bingo!\"'"););

6
unittest/cplusplus/CMakeLists.txt
View File

@ -1,13 +1,13 @@
add_executable(test_lammps_class test_lammps_class.cpp)
target_link_libraries(test_lammps_class PRIVATE lammps GTest::GMockMain)
add_test(LammpsClass test_lammps_class)
add_test(NAME LammpsClass COMMAND test_lammps_class)
set_tests_properties(LammpsClass PROPERTIES ENVIRONMENT "OMP_NUM_THREADS=1")
add_executable(test_input_class test_input_class.cpp)
target_link_libraries(test_input_class PRIVATE lammps GTest::GTestMain)
add_test(InputClass test_input_class)
add_test(NAME InputClass COMMAND test_input_class)
add_executable(test_error_class test_error_class.cpp)
target_link_libraries(test_error_class PRIVATE lammps GTest::GMock)
add_test(ErrorClass test_error_class)
add_test(NAME ErrorClass COMMAND test_error_class)

10
unittest/cplusplus/test_error_class.cpp
View File

@ -17,7 +17,7 @@ bool verbose = false;
namespace LAMMPS_NS {
using ::testing::MatchesRegex;
using ::testing::ContainsRegex;
using utils::split_words;
class Error_class : public LAMMPSTest {
@ -39,7 +39,7 @@ TEST_F(Error_class, message)
auto output = CAPTURE_OUTPUT([&] {
error->message(FLERR, "one message");
});
ASSERT_THAT(output, MatchesRegex("one message .*test_error_class.cpp:.*"));
ASSERT_THAT(output, ContainsRegex("one message .*test_error_class.cpp:.*"));
};
TEST_F(Error_class, warning)
@ -48,7 +48,7 @@ TEST_F(Error_class, warning)
auto output = CAPTURE_OUTPUT([&] {
error->warning(FLERR, "one warning");
});
ASSERT_THAT(output, MatchesRegex("WARNING: one warning .*test_error_class.cpp:.*"));
ASSERT_THAT(output, ContainsRegex("WARNING: one warning .*test_error_class.cpp:.*"));
ASSERT_THAT(error->get_maxwarn(), 100);
// warnings disabled
@ -72,7 +72,7 @@ TEST_F(Error_class, warning)
output = CAPTURE_OUTPUT([&] {
thermo->lost_check();
});
ASSERT_THAT(output, MatchesRegex("WARNING: Too many warnings: 5 vs 2. All future.*"));
ASSERT_THAT(output, ContainsRegex("WARNING: Too many warnings: 5 vs 2. All future.*"));
output = CAPTURE_OUTPUT([&] {
error->warning(FLERR, "one warning");
@ -91,7 +91,7 @@ TEST_F(Error_class, warning)
output = CAPTURE_OUTPUT([&] {
error->warning(FLERR, "one warning");
});
ASSERT_THAT(output, MatchesRegex("WARNING: one warning.*"));
ASSERT_THAT(output, ContainsRegex("WARNING: one warning.*"));
BEGIN_HIDE_OUTPUT();
command("thermo_modify warn default");

6
unittest/cplusplus/test_input_class.cpp
View File

@ -60,13 +60,13 @@ TEST_F(Input_commands, from_file)
const char cont_file[] = "in.cont";
fp = fopen(demo_file, "w");
for (auto & inp : demo_input) {
for (auto &inp : demo_input) {
fputs(inp, fp);
fputc('\n', fp);
}
fclose(fp);
fp = fopen(cont_file, "w");
for (auto & inp : cont_input) {
for (auto &inp : cont_input) {
fputs(inp, fp);
fputc('\n', fp);
}
@ -84,7 +84,7 @@ TEST_F(Input_commands, from_file)
TEST_F(Input_commands, from_line)
{
EXPECT_EQ(lmp->atom->natoms, 0);
for (auto & inp : demo_input) {
for (auto &inp : demo_input) {
lmp->input->one(inp);
}
EXPECT_EQ(lmp->atom->natoms, 1);

50
unittest/cplusplus/test_lammps_class.cpp
View File

@ -11,7 +11,7 @@
#include "gmock/gmock.h"
#include "gtest/gtest.h"
using ::testing::MatchesRegex;
using ::testing::ContainsRegex;
using ::testing::StartsWith;
namespace LAMMPS_NS {
@ -90,14 +90,14 @@ TEST_F(LAMMPS_plain, InitMembers)
EXPECT_EQ(lmp->memoryKK, nullptr);
EXPECT_NE(lmp->python, nullptr);
EXPECT_EQ(lmp->citeme, nullptr);
if (LAMMPS::has_git_info) {
EXPECT_STRNE(LAMMPS::git_commit, "");
EXPECT_STRNE(LAMMPS::git_branch, "");
EXPECT_STRNE(LAMMPS::git_descriptor, "");
if (LAMMPS::has_git_info()) {
EXPECT_STRNE(LAMMPS::git_commit(), "");
EXPECT_STRNE(LAMMPS::git_branch(), "");
EXPECT_STRNE(LAMMPS::git_descriptor(), "");
} else {
EXPECT_STREQ(LAMMPS::git_commit, "(unknown)");
EXPECT_STREQ(LAMMPS::git_branch, "(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor, "(unknown)");
EXPECT_STREQ(LAMMPS::git_commit(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_branch(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor(), "(unknown)");
}
}
@ -225,14 +225,14 @@ TEST_F(LAMMPS_omp, InitMembers)
EXPECT_EQ(lmp->memoryKK, nullptr);
EXPECT_NE(lmp->python, nullptr);
EXPECT_NE(lmp->citeme, nullptr);
if (LAMMPS::has_git_info) {
EXPECT_STRNE(LAMMPS::git_commit, "");
EXPECT_STRNE(LAMMPS::git_branch, "");
EXPECT_STRNE(LAMMPS::git_descriptor, "");
if (LAMMPS::has_git_info()) {
EXPECT_STRNE(LAMMPS::git_commit(), "");
EXPECT_STRNE(LAMMPS::git_branch(), "");
EXPECT_STRNE(LAMMPS::git_descriptor(), "");
} else {
EXPECT_STREQ(LAMMPS::git_commit, "(unknown)");
EXPECT_STREQ(LAMMPS::git_branch, "(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor, "(unknown)");
EXPECT_STREQ(LAMMPS::git_commit(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_branch(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor(), "(unknown)");
}
}
@ -312,14 +312,14 @@ TEST_F(LAMMPS_kokkos, InitMembers)
EXPECT_NE(lmp->memoryKK, nullptr);
EXPECT_NE(lmp->python, nullptr);
EXPECT_NE(lmp->citeme, nullptr);
if (LAMMPS::has_git_info) {
EXPECT_STRNE(LAMMPS::git_commit, "");
EXPECT_STRNE(LAMMPS::git_branch, "");
EXPECT_STRNE(LAMMPS::git_descriptor, "");
if (LAMMPS::has_git_info()) {
EXPECT_STRNE(LAMMPS::git_commit(), "");
EXPECT_STRNE(LAMMPS::git_branch(), "");
EXPECT_STRNE(LAMMPS::git_descriptor(), "");
} else {
EXPECT_STREQ(LAMMPS::git_commit, "(unknown)");
EXPECT_STREQ(LAMMPS::git_branch, "(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor, "(unknown)");
EXPECT_STREQ(LAMMPS::git_commit(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_branch(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor(), "(unknown)");
}
}
@ -339,7 +339,7 @@ TEST(LAMMPS_init, OpenMP)
::testing::internal::CaptureStdout();
LAMMPS *lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, MatchesRegex(".*using 2 OpenMP thread.*per MPI task.*"));
EXPECT_THAT(output, ContainsRegex(".*using 2 OpenMP thread.*per MPI task.*"));
if (LAMMPS_NS::Info::has_accelerator_feature("OPENMP", "api", "openmp"))
EXPECT_EQ(lmp->comm->nthreads, 2);
@ -372,8 +372,8 @@ TEST(LAMMPS_init, NoOpenMP)
::testing::internal::CaptureStdout();
LAMMPS *lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output,
MatchesRegex(".*OMP_NUM_THREADS environment is not set.*Defaulting to 1 thread.*"));
EXPECT_THAT(output, ContainsRegex(
".*OMP_NUM_THREADS environment is not set.*Defaulting to 1 thread.*"));
EXPECT_EQ(lmp->comm->nthreads, 1);
::testing::internal::CaptureStdout();
delete lmp;

98
unittest/force-styles/CMakeLists.txt
View File

@ -46,11 +46,7 @@ else()
endif()
target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR})
target_link_libraries(style_tests PUBLIC gmock Yaml::Yaml lammps)
if(BUILD_MPI)
target_link_libraries(style_tests PUBLIC MPI::MPI_CXX)
else()
target_link_libraries(style_tests PUBLIC mpi_stubs)
endif()
# propagate sanitizer options to test tools
if(ENABLE_SANITIZER AND (NOT (ENABLE_SANITIZER STREQUAL "none")))
if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.13)
@ -72,6 +68,28 @@ if(FFT_SINGLE)
target_compile_definitions(test_pair_style PRIVATE -DFFT_SINGLE)
endif()
# prepare environment for testers
if(WIN32)
set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER})
else()
set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH})
endif()
list(APPEND FORCE_TEST_ENVIRONMENT "PYTHONUNBUFFERED=1")
list(APPEND FORCE_TEST_ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG)
if(BUILD_IS_MULTI_CONFIG)
set(LAMMPS_LIB_PATH ${CMAKE_BINARY_DIR}/$<CONFIG>)
else()
set(LAMMPS_LIB_PATH ${CMAKE_BINARY_DIR})
endif()
if(APPLE)
list(APPEND FORCE_TEST_ENVIRONMENT "DYLD_LIBRARY_PATH=${LAMMPS_LIB_PATH}:$ENV{DYLD_LIBRARY_PATH}")
elseif(WIN32)
list(APPEND FORCE_TEST_ENVIRONMENT "LAMMPSDLLPATH=${LAMMPS_LIB_PATH}")
else()
list(APPEND FORCE_TEST_ENVIRONMENT "LD_LIBRARY_PATH=${LAMMPS_LIB_PATH}:$ENV{LD_LIBRARY_PATH}")
endif()
# tests for molecular systems and related pair styles
file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/mol-pair-*.yaml)
# cannot test MSM with single precision data
@ -81,8 +99,12 @@ endif()
foreach(TEST ${MOL_PAIR_TESTS})
string(REGEX REPLACE "^.*mol-pair-(.*)\.yaml" "MolPairStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -91,8 +113,12 @@ file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/atomic-p
foreach(TEST ${ATOMIC_PAIR_TESTS})
string(REGEX REPLACE "^.*atomic-pair-(.*)\.yaml" "AtomicPairStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -101,8 +127,12 @@ file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/manybo
foreach(TEST ${MANYBODY_PAIR_TESTS})
string(REGEX REPLACE "^.*manybody-pair-(.*)\.yaml" "ManybodyPairStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -114,8 +144,12 @@ file(GLOB BOND_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/bond-*.yaml)
foreach(TEST ${BOND_TESTS})
string(REGEX REPLACE "^.*bond-(.*)\.yaml" "BondStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_bond_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_bond_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -127,8 +161,12 @@ file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/angle-*.yaml)
foreach(TEST ${ANGLE_TESTS})
string(REGEX REPLACE "^.*angle-(.*)\.yaml" "AngleStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_angle_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -141,8 +179,12 @@ endif()
foreach(TEST ${KSPACE_TESTS})
string(REGEX REPLACE "^.*kspace-(.*)\.yaml" "KSpaceStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -158,8 +200,16 @@ file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/fix-tim
foreach(TEST ${FIX_TIMESTEP_TESTS})
string(REGEX REPLACE "^.*fix-timestep-(.*)\.yaml" "FixTimestep:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_fix_timestep ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_fix_timestep ${TEST})
if(WIN32)
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}\\\;${LAMMPS_PYTHON_DIR}")
else()
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}")
endif()
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -171,7 +221,11 @@ file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/dihedral-*.
foreach(TEST ${DIHEDRAL_TESTS})
string(REGEX REPLACE "^.*dihedral-(.*)\.yaml" "DihedralStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_dihedral_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_dihedral_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -184,7 +238,11 @@ file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/improper-*.
foreach(TEST ${IMPROPER_TESTS})
string(REGEX REPLACE "^.*improper-(.*)\.yaml" "ImproperStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_improper_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_improper_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()

2
unittest/force-styles/test_angle_style.cpp
View File

@ -289,7 +289,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->angle->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
block.clear();

2
unittest/force-styles/test_bond_style.cpp
View File

@ -289,7 +289,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->bond->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
block.clear();

2
unittest/force-styles/test_config_reader.cpp
View File

@ -374,7 +374,7 @@ void TestConfigReader::tags(const yaml_event_t &event)
{
std::stringstream data((char *)event.data.scalar.value);
config.tags.clear();
for (std::string tag; std::getline(data, tag, ','); ) {
for (std::string tag; std::getline(data, tag, ',');) {
config.tags.push_back(trim(tag));
}
}

2
unittest/force-styles/test_dihedral_style.cpp
View File

@ -292,7 +292,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->dihedral->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
block.clear();

4
unittest/force-styles/test_fix_timestep.cpp
View File

@ -209,8 +209,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
if (fix->thermo_virial) {
auto stress = fix->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} "
"{:23.16e} {:23.16e} {:23.16e}",
stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
"{:23.16e} {:23.16e} {:23.16e}",
stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
}

2
unittest/force-styles/test_improper_style.cpp
View File

@ -283,7 +283,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->improper->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
block.clear();

1
unittest/force-styles/tests/mol-pair-harmonic_cut.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 7 Jan 2022
tags: generated
date_generated: Sat Jan 15 17:42:24 2022
epsilon: 5e-14
skip_tests:

48
unittest/formats/CMakeLists.txt
View File

@ -1,49 +1,49 @@
add_executable(test_atom_styles test_atom_styles.cpp)
target_link_libraries(test_atom_styles PRIVATE lammps GTest::GMock)
add_test(NAME AtomStyles COMMAND test_atom_styles WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME AtomStyles COMMAND test_atom_styles)
add_executable(test_image_flags test_image_flags.cpp)
target_link_libraries(test_image_flags PRIVATE lammps GTest::GMock)
add_test(NAME ImageFlags COMMAND test_image_flags WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME ImageFlags COMMAND test_image_flags)
add_executable(test_input_convert test_input_convert.cpp)
target_link_libraries(test_input_convert PRIVATE lammps GTest::GMockMain)
add_test(NAME InputConvert COMMAND test_input_convert WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME InputConvert COMMAND test_input_convert)
add_executable(test_molecule_file test_molecule_file.cpp)
target_link_libraries(test_molecule_file PRIVATE lammps GTest::GMock)
add_test(NAME MoleculeFile COMMAND test_molecule_file WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME MoleculeFile COMMAND test_molecule_file)
add_executable(test_pair_unit_convert test_pair_unit_convert.cpp)
target_link_libraries(test_pair_unit_convert PRIVATE lammps GTest::GMock)
add_test(NAME PairUnitConvert COMMAND test_pair_unit_convert WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME PairUnitConvert COMMAND test_pair_unit_convert)
set_tests_properties(PairUnitConvert PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
add_executable(test_potential_file_reader test_potential_file_reader.cpp)
target_link_libraries(test_potential_file_reader PRIVATE lammps GTest::GMock)
add_test(NAME PotentialFileReader COMMAND test_potential_file_reader WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME PotentialFileReader COMMAND test_potential_file_reader)
set_tests_properties(PotentialFileReader PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
if(PKG_MANYBODY)
add_executable(test_eim_potential_file_reader test_eim_potential_file_reader.cpp)
target_link_libraries(test_eim_potential_file_reader PRIVATE lammps GTest::GMock)
add_test(NAME EIMPotentialFileReader COMMAND test_eim_potential_file_reader WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME EIMPotentialFileReader COMMAND test_eim_potential_file_reader)
set_tests_properties(EIMPotentialFileReader PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
endif()
add_executable(test_text_file_reader test_text_file_reader.cpp)
target_link_libraries(test_text_file_reader PRIVATE lammps GTest::GMock)
add_test(NAME TextFileReader COMMAND test_text_file_reader WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME TextFileReader COMMAND test_text_file_reader)
set_tests_properties(TextFileReader PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
add_executable(test_file_operations test_file_operations.cpp)
target_link_libraries(test_file_operations PRIVATE lammps GTest::GMock)
add_test(NAME FileOperations COMMAND test_file_operations WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME FileOperations COMMAND test_file_operations)
add_executable(test_dump_atom test_dump_atom.cpp)
target_link_libraries(test_dump_atom PRIVATE lammps GTest::GMock)
add_test(NAME DumpAtom COMMAND test_dump_atom WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpAtom COMMAND test_dump_atom)
set_tests_properties(DumpAtom PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
if(PKG_COMPRESS)
@ -64,19 +64,19 @@ if(PKG_COMPRESS)
add_executable(test_dump_xyz_compressed test_dump_xyz_compressed.cpp compressed_dump_test_main.cpp)
target_link_libraries(test_dump_xyz_compressed PRIVATE lammps GTest::GMock)
add_test(NAME DumpAtomGZ COMMAND test_dump_atom_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpAtomGZ COMMAND test_dump_atom_compressed gz)
set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
add_test(NAME DumpCustomGZ COMMAND test_dump_custom_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpCustomGZ COMMAND test_dump_custom_compressed gz)
set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
add_test(NAME DumpCfgGZ COMMAND test_dump_cfg_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpCfgGZ COMMAND test_dump_cfg_compressed gz)
set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
add_test(NAME DumpLocalGZ COMMAND test_dump_local_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpLocalGZ COMMAND test_dump_local_compressed gz)
set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
add_test(NAME DumpXYZGZ COMMAND test_dump_xyz_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpXYZGZ COMMAND test_dump_xyz_compressed gz)
set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
find_package(PkgConfig REQUIRED)
@ -84,43 +84,43 @@ if(PKG_COMPRESS)
find_program(ZSTD_BINARY NAMES zstd)
if(Zstd_FOUND AND ZSTD_BINARY)
add_test(NAME DumpAtomZstd COMMAND test_dump_atom_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpAtomZstd COMMAND test_dump_atom_compressed zstd)
set_tests_properties(DumpAtomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
add_test(NAME DumpCustomZstd COMMAND test_dump_custom_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpCustomZstd COMMAND test_dump_custom_compressed zstd)
set_tests_properties(DumpCustomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
add_test(NAME DumpCfgZstd COMMAND test_dump_cfg_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpCfgZstd COMMAND test_dump_cfg_compressed zstd)
set_tests_properties(DumpCfgZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
add_test(NAME DumpLocalZstd COMMAND test_dump_local_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpLocalZstd COMMAND test_dump_local_compressed zstd)
set_tests_properties(DumpLocalZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
add_test(NAME DumpXYZZstd COMMAND test_dump_xyz_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpXYZZstd COMMAND test_dump_xyz_compressed zstd)
set_tests_properties(DumpXYZZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
endif()
endif()
add_executable(test_dump_custom test_dump_custom.cpp)
target_link_libraries(test_dump_custom PRIVATE lammps GTest::GMock)
add_test(NAME DumpCustom COMMAND test_dump_custom WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpCustom COMMAND test_dump_custom)
set_tests_properties(DumpCustom PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
add_executable(test_dump_cfg test_dump_cfg.cpp)
target_link_libraries(test_dump_cfg PRIVATE lammps GTest::GMock)
add_test(NAME DumpCfg COMMAND test_dump_cfg WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpCfg COMMAND test_dump_cfg)
set_tests_properties(DumpCfg PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
add_executable(test_dump_local test_dump_local.cpp)
target_link_libraries(test_dump_local PRIVATE lammps GTest::GMock)
add_test(NAME DumpLocal COMMAND test_dump_local WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpLocal COMMAND test_dump_local)
set_tests_properties(DumpLocal PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
if(PKG_NETCDF)
find_program(NCDUMP NAMES ncdump ncdump.exe)
add_executable(test_dump_netcdf test_dump_netcdf.cpp)
target_link_libraries(test_dump_netcdf PRIVATE lammps GTest::GMock)
add_test(NAME DumpNetCDF COMMAND test_dump_netcdf WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME DumpNetCDF COMMAND test_dump_netcdf)
if(NOT (NCDUMP STREQUAL "NCDUMP-NOTFOUND"))
set_tests_properties(DumpNetCDF PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};NCDUMP_BINARY=${NCDUMP}")
endif()

2
unittest/formats/test_atom_styles.cpp
View File

@ -2123,7 +2123,7 @@ TEST_F(AtomStyleTest, body_nparticle)
"12.0 0.0 12.0 0.0 0.0 0.0\n"
"0.0 1.0 0.0\n"
"0.0 -3.0 0.0\n";
FILE *fp = fopen("input_atom_styles.data", "w");
FILE *fp = fopen("input_atom_styles.data", "w");
fputs(data_file, fp);
fclose(fp);
BEGIN_HIDE_OUTPUT();

4
unittest/formats/test_dump_atom.cpp
View File

@ -547,12 +547,12 @@ TEST_F(DumpAtomTest, rerun_bin)
command(fmt::format("rerun {} first 1 last 1 every 1 post no dump x y z", dump_file));
});
lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
ASSERT_NEAR(pe_1, pe_rerun,1.0e-14);
ASSERT_NEAR(pe_1, pe_rerun, 1.0e-14);
HIDE_OUTPUT([&] {
command(fmt::format("rerun {} first 2 last 2 every 1 post yes dump x y z", dump_file));
});
lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
ASSERT_NEAR(pe_2, pe_rerun,1.0e-14);
ASSERT_NEAR(pe_2, pe_rerun, 1.0e-14);
delete_file(dump_file);
}

1
unittest/formats/test_dump_cfg.cpp
View File

@ -81,6 +81,7 @@ TEST_F(DumpCfgTest, write_dump)
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
BEGIN_HIDE_OUTPUT();
command("run 0 post no");
command(std::string("write_dump all cfg dump_cfg.melt.cfg ") + fields);
command(std::string("write_dump all cfg dump_cfg*.melt.cfg ") + fields);
END_HIDE_OUTPUT();

6
unittest/formats/test_dump_custom.cpp
View File

@ -346,7 +346,7 @@ TEST_F(DumpCustomTest, rerun)
});
lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
ASSERT_DOUBLE_EQ(pe_1, pe_rerun);
HIDE_OUTPUT([&] {
command(fmt::format("rerun {} first 2 last 2 every 1 post yes dump x y z", dump_file));
});
@ -375,12 +375,12 @@ TEST_F(DumpCustomTest, rerun_bin)
command(fmt::format("rerun {} first 1 last 1 every 1 post no dump x y z", dump_file));
});
lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
ASSERT_NEAR(pe_1, pe_rerun,1.0e-14);
ASSERT_NEAR(pe_1, pe_rerun, 1.0e-14);
HIDE_OUTPUT([&] {
command(fmt::format("rerun {} first 2 last 2 every 1 post yes dump x y z", dump_file));
});
lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
ASSERT_NEAR(pe_2, pe_rerun,1.0e-14);
ASSERT_NEAR(pe_2, pe_rerun, 1.0e-14);
delete_file(dump_file);
}

5
unittest/formats/test_file_operations.cpp
View File

@ -29,7 +29,6 @@
using namespace LAMMPS_NS;
using testing::MatchesRegex;
using testing::StrEq;
using utils::read_lines_from_file;
@ -335,7 +334,9 @@ TEST_F(FileOperationsTest, write_restart)
ASSERT_FILE_EXISTS("multi2-0.restart");
ASSERT_FILE_EXISTS("multi3-base.restart");
ASSERT_FILE_EXISTS("multi3-0.restart");
if (info->has_package("MPIIO")) ASSERT_FILE_EXISTS("test.restart.mpiio");
if (info->has_package("MPIIO")) {
ASSERT_FILE_EXISTS("test.restart.mpiio");
}
if (!info->has_package("MPIIO")) {
TEST_FAILURE(".*ERROR: Writing to MPI-IO filename when MPIIO package is not inst.*",

42
unittest/formats/test_molecule_file.cpp
View File

@ -26,7 +26,7 @@
using namespace LAMMPS_NS;
using testing::MatchesRegex;
using testing::ContainsRegex;
using testing::StrEq;
using utils::split_words;
@ -173,7 +173,8 @@ TEST_F(MoleculeFileTest, minimal)
BEGIN_CAPTURE_OUTPUT();
run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*"));
ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*1 molecules.*\n"
".*0 fragments.*\n.*1 atoms.*\n.*0 bonds.*"));
}
TEST_F(MoleculeFileTest, notype)
@ -184,10 +185,11 @@ TEST_F(MoleculeFileTest, notype)
command("create_box 1 box");
run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*"));
ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*1 molecules.*\n"
".*0 fragments.*\n.*1 atoms.*\n.*0 bonds.*"));
TEST_FAILURE(".*ERROR: Create_atoms molecule must have atom types.*",
command("create_atoms 0 single 0.0 0.0 0.0 mol notype 542465"););
}
}
TEST_F(MoleculeFileTest, extramass)
{
@ -195,12 +197,13 @@ TEST_F(MoleculeFileTest, extramass)
command("atom_style atomic");
command("region box block 0 1 0 1 0 1");
command("create_box 1 box");
run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"
run_mol_cmd(test_name, "",
"Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"
" Types\n\n 1 1\n Masses\n\n 1 1.0\n");
command("create_atoms 0 single 0.0 0.0 0.0 mol extramass 73546");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*WARNING: Molecule attributes do not match "
"system attributes.*"));
ASSERT_THAT(output, ContainsRegex(".*WARNING: Molecule attributes do not match "
"system attributes.*"));
}
TEST_F(MoleculeFileTest, twomols)
@ -211,8 +214,8 @@ TEST_F(MoleculeFileTest, twomols)
" Coords\n\n 1 0.0 0.0 0.0\n 2 0.0 0.0 1.0\n"
" Molecules\n\n 1 1\n 2 2\n\n Types\n\n 1 1\n 2 2\n\n");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*2 molecules.*2 atoms "
"with max type 2.*0 bonds.*"));
ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*2 molecules.*\n"
".*0 fragments.*\n.*2 atoms with max type 2.*\n.*0 bonds.*"));
}
TEST_F(MoleculeFileTest, twofiles)
@ -220,12 +223,14 @@ TEST_F(MoleculeFileTest, twofiles)
BEGIN_CAPTURE_OUTPUT();
command("molecule twomols moltest.h2o.mol moltest.co2.mol offset 2 1 1 0 0");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template twomols:.*1 molecules.*3 atoms "
"with max type 2.*2 bonds with max type 1.*"
"1 angles with max type 1.*0 dihedrals.*"
".*Read molecule template twomols:.*1 molecules.*3 atoms "
"with max type 4.*2 bonds with max type 2.*"
"1 angles with max type 2.*0 dihedrals.*"));
ASSERT_THAT(
output,
ContainsRegex(".*Read molecule template twomols:.*\n.*1 molecules.*\n"
".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n"
".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*\n"
".*Read molecule template twomols:.*\n.*1 molecules.*\n"
".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
".*1 angles with max type 2.*\n.*0 dihedrals.*"));
}
TEST_F(MoleculeFileTest, bonds)
@ -254,14 +259,15 @@ TEST_F(MoleculeFileTest, bonds)
" 1 1 1 2\n"
" 2 2 1 3\n\n");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*"
"2 bonds.*type.*2.*0 angles.*"));
ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*1 molecules.*\n"
".*0 fragments.*\n.*4 atoms.*type.*2.*\n"
".*2 bonds.*type.*2.*\n.*0 angles.*"));
BEGIN_CAPTURE_OUTPUT();
command("mass * 2.0");
command("create_atoms 0 single 0.5 0.5 0.5 mol bonds 67235");
output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Created 4 atoms.*"));
ASSERT_THAT(output, ContainsRegex(".*Created 4 atoms.*"));
BEGIN_HIDE_OUTPUT();
Molecule *mol = lmp->atom->molecules[0];

5
unittest/formats/test_potential_file_reader.cpp
View File

@ -37,7 +37,6 @@
#include <vector>
using namespace LAMMPS_NS;
using ::testing::MatchesRegex;
using utils::split_words;
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
@ -283,7 +282,7 @@ TEST_F(OpenPotentialTest, Sw_conv)
{
int convert_flag = utils::get_supported_conversions(utils::ENERGY);
ASSERT_EQ(convert_flag, utils::METAL2REAL | utils::REAL2METAL);
BEGIN_HIDE_OUTPUT();
BEGIN_CAPTURE_OUTPUT();
command("units real");
FILE *fp = utils::open_potential("Si.sw", lmp, &convert_flag);
auto text = END_CAPTURE_OUTPUT();
@ -301,7 +300,7 @@ TEST_F(OpenPotentialTest, Sw_noconv)
BEGIN_HIDE_OUTPUT();
command("units real");
END_HIDE_OUTPUT();
TEST_FAILURE(".*potential.*requires metal units but real.*",
TEST_FAILURE(".*Potential.*requires metal units but real.*",
utils::open_potential("Si.sw", lmp, nullptr););
BEGIN_HIDE_OUTPUT();
command("units lj");

2
unittest/formats/test_text_file_reader.cpp
View File

@ -72,7 +72,7 @@ TEST_F(TextFileReaderTest, permissions)
{
platform::unlink("text_reader_noperms.file");
FILE *fp = fopen("text_reader_noperms.file", "w");
ASSERT_NE(fp,nullptr);
ASSERT_NE(fp, nullptr);
fputs("word\n", fp);
fclose(fp);
chmod("text_reader_noperms.file", 0);

4
unittest/fortran/CMakeLists.txt
View File

@ -26,11 +26,11 @@ if(CMAKE_Fortran_COMPILER)
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)
add_test(FortranOpen test_fortran_create)
add_test(NAME FortranOpen COMMAND test_fortran_create)
add_executable(test_fortran_commands wrap_commands.cpp test_fortran_commands.f90)
target_link_libraries(test_fortran_commands PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)
add_test(FortranCommands test_fortran_commands)
add_test(NAME FortranCommands COMMAND test_fortran_commands)
else()
message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no Fortran compiler")
endif()

2
unittest/fortran/mpi_stubs.f90
View File

@ -9,7 +9,7 @@ MODULE MPI
mpi_comm_split
CONTAINS
SUBROUTINE mpi_comm_split(comm,color,key,newcomm,ierr)
INTEGER, INTENT(in) :: comm,color,key
INTEGER, INTENT(out) :: newcomm,ierr

49
unittest/python/CMakeLists.txt
View File

@ -12,12 +12,12 @@ if(NOT BUILD_SHARED_LIBS)
endif()
if(CMAKE_VERSION VERSION_LESS 3.12)
find_package(PythonInterp 3.5) # Deprecated since version 3.12
find_package(PythonInterp 3.6) # Deprecated since version 3.12
if(PYTHONINTERP_FOUND)
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
endif()
else()
find_package(Python3 COMPONENTS Interpreter Development)
find_package(Python3 3.6 COMPONENTS Interpreter Development)
endif()
add_executable(test_python_package test_python_package.cpp)
@ -28,25 +28,34 @@ if(Python3_Development_FOUND)
target_compile_definitions(test_python_package PRIVATE -DTEST_HAVE_PYTHON_DEVELOPMENT=1)
target_link_libraries(test_python_package PRIVATE Python3::Python)
endif()
add_test(NAME PythonPackage COMMAND test_python_package WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(PythonPackage PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${CMAKE_CURRENT_BINARY_DIR}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH};PYTHONUNBUFFERED=1")
add_test(NAME PythonPackage COMMAND test_python_package)
# build list of environment variables for testing python functionality
if(WIN32)
set(PYTHON_TEST_ENVIRONMENT PYTHONPATH=${LAMMPS_PYTHON_DIR})
else()
set(PYTHON_TEST_ENVIRONMENT PYTHONPATH=${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH})
endif()
get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG)
if(BUILD_IS_MULTI_CONFIG)
set(LAMMPS_LIB_PATH ${CMAKE_BINARY_DIR}/$<CONFIG>)
else()
set(LAMMPS_LIB_PATH ${CMAKE_BINARY_DIR})
endif()
list(APPEND PYTHON_TEST_ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
list(APPEND PYTHON_TEST_ENVIRONMENT "PYTHONUNBUFFERED=1")
if(APPLE)
list(APPEND PYTHON_TEST_ENVIRONMENT "DYLD_LIBRARY_PATH=${LAMMPS_LIB_PATH}:$ENV{DYLD_LIBRARY_PATH}")
elseif(WIN32)
list(APPEND PYTHON_TEST_ENVIRONMENT "LAMMPSDLLPATH=${LAMMPS_LIB_PATH}")
else()
list(APPEND PYTHON_TEST_ENVIRONMENT "LD_LIBRARY_PATH=${LAMMPS_LIB_PATH}:$ENV{LD_LIBRARY_PATH}")
endif()
set_tests_properties(PythonPackage PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
if(Python_EXECUTABLE)
# prepare to augment the environment so that the LAMMPS python module and the shared library is found.
set(PYTHON_TEST_ENVIRONMENT PYTHONPATH=${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH})
get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG)
if(BUILD_IS_MULTI_CONFIG)
set(LAMMPS_LIB_PATH ${CMAKE_BINARY_DIR}/$<CONFIG>)
else()
set(LAMMPS_LIB_PATH ${CMAKE_BINARY_DIR})
endif()
list(APPEND PYTHON_TEST_ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
list(APPEND PYTHON_TEST_ENVIRONMENT "TEST_INPUT_DIR=${CMAKE_CURRENT_SOURCE_DIR}")
if(APPLE)
list(APPEND PYTHON_TEST_ENVIRONMENT "DYLD_LIBRARY_PATH=${LAMMPS_LIB_PATH}:$ENV{DYLD_LIBRARY_PATH};LAMMPS_CMAKE_CACHE=${CMAKE_BINARY_DIR}/CMakeCache.txt")
else()
list(APPEND PYTHON_TEST_ENVIRONMENT "LD_LIBRARY_PATH=${LAMMPS_LIB_PATH}:$ENV{LD_LIBRARY_PATH};LAMMPS_CMAKE_CACHE=${CMAKE_BINARY_DIR}/CMakeCache.txt")
endif()
list(APPEND PYTHON_TEST_ENVIRONMENT "LAMMPS_CMAKE_CACHE=${CMAKE_BINARY_DIR}/CMakeCache.txt")
if(LAMMPS_MACHINE)
# convert from '_machine' to 'machine'
string(SUBSTRING ${LAMMPS_MACHINE} 1 -1 LAMMPS_MACHINE_NAME)
@ -89,10 +98,14 @@ if(Python_EXECUTABLE)
WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
set_tests_properties(PythonCapabilities PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
message(STATUS "Skipping Tests for PyLammps Module: not yet ported to Windows")
else()
add_test(NAME PythonPyLammps
COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pylammps.py -v
WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
set_tests_properties(PythonPyLammps PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
endif()
add_test(NAME PythonFormats
COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-formats.py -v

12
unittest/python/test_python_package.cpp
View File

@ -43,9 +43,9 @@ bool verbose = false;
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::ContainsRegex;
using ::testing::Eq;
using ::testing::HasSubstr;
using ::testing::MatchesRegex;
using ::testing::StrEq;
class PythonPackageTest : public LAMMPSTest {
@ -89,7 +89,7 @@ TEST_F(PythonPackageTest, InvokeFunctionFromFile)
auto output = CAPTURE_OUTPUT([&]() {
command("python printnum invoke");
});
ASSERT_THAT(output, HasSubstr("2.25\n"));
ASSERT_THAT(output, HasSubstr("2.25"));
}
#if defined(TEST_HAVE_PYTHON_DEVELOPMENT)
@ -210,7 +210,7 @@ TEST_F(PythonPackageTest, InvokeOtherFunctionFromFile)
auto output = CAPTURE_OUTPUT([&] {
command("python printtxt invoke");
});
ASSERT_THAT(output, HasSubstr("sometext\n"));
ASSERT_THAT(output, HasSubstr("sometext"));
}
TEST_F(PythonPackageTest, InvokeFunctionThatUsesLAMMPSModule)
@ -224,7 +224,7 @@ TEST_F(PythonPackageTest, InvokeFunctionThatUsesLAMMPSModule)
auto output = CAPTURE_OUTPUT([&] {
command("python getidxvar invoke");
});
ASSERT_THAT(output, HasSubstr("2.25\n"));
ASSERT_THAT(output, HasSubstr("2.25"));
}
TEST_F(PythonPackageTest, python_variable)
@ -238,7 +238,7 @@ TEST_F(PythonPackageTest, python_variable)
std::string output = CAPTURE_OUTPUT([&] {
command("print \"${sq}\"");
});
ASSERT_THAT(output, MatchesRegex("print.*2.25.*"));
ASSERT_THAT(output, ContainsRegex("print.*\n.*2.25.*"));
}
TEST_F(PythonPackageTest, InlineFunction)
@ -309,7 +309,7 @@ TEST_F(FixPythonInvokeTest, end_of_step)
auto output = CAPTURE_OUTPUT([&] {
command("run 50");
});
fprintf(stderr,"lines: %s\n",output.c_str());
auto lines = utils::split_lines(output);
int count = 0;

6
unittest/testing/core.h
View File

@ -28,20 +28,20 @@
using namespace LAMMPS_NS;
using ::testing::MatchesRegex;
using ::testing::ContainsRegex;
#define TEST_FAILURE(errmsg, ...) \
if (Info::has_exceptions()) { \
::testing::internal::CaptureStdout(); \
ASSERT_ANY_THROW({__VA_ARGS__}); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
ASSERT_THAT(mesg, ContainsRegex(errmsg)); \
} else { \
if (platform::mpi_vendor() != "Open MPI") { \
::testing::internal::CaptureStdout(); \
ASSERT_DEATH({__VA_ARGS__}, ""); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
ASSERT_THAT(mesg, ContainsRegex(errmsg)); \
} else { \
std::cerr << "[ ] [ INFO ] Skipping death test (no exception support) \n"; \
} \

15
unittest/utils/CMakeLists.txt
View File

@ -1,22 +1,23 @@
add_executable(test_tokenizer test_tokenizer.cpp)
target_link_libraries(test_tokenizer PRIVATE lammps GTest::GMockMain)
add_test(Tokenizer test_tokenizer)
add_test(NAME Tokenizer COMMAND test_tokenizer)
add_executable(test_mempool test_mempool.cpp)
target_link_libraries(test_mempool PRIVATE lammps GTest::GMockMain)
add_test(MemPool test_mempool)
add_test(NAME MemPool COMMAND test_mempool)
add_executable(test_argutils test_argutils.cpp)
target_link_libraries(test_argutils PRIVATE lammps GTest::GMockMain)
add_test(ArgUtils test_argutils)
add_test(NAME ArgUtils COMMAND test_argutils)
add_executable(test_utils test_utils.cpp)
target_link_libraries(test_utils PRIVATE lammps GTest::GMockMain)
add_test(Utils test_utils)
add_test(NAME Utils COMMAND test_utils)
add_executable(test_platform test_platform.cpp)
target_link_libraries(test_platform PRIVATE lammps GTest::GMockMain)
add_test(Platform test_platform)
add_test(NAME Platform COMMAND test_platform)
set_tests_properties(Utils Platform PROPERTIES
ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
@ -35,8 +36,8 @@ endif()
add_executable(test_fmtlib test_fmtlib.cpp)
target_link_libraries(test_fmtlib PRIVATE lammps GTest::GMockMain)
add_test(FmtLib test_fmtlib)
add_test(NAME FmtLib COMMAND test_fmtlib)
add_executable(test_math_eigen_impl test_math_eigen_impl.cpp)
target_include_directories(test_math_eigen_impl PRIVATE ${LAMMPS_SOURCE_DIR})
add_test(MathEigen test_math_eigen_impl 10 5)
add_test(NAME MathEigen COMMAND test_math_eigen_impl 10 5)

14
unittest/utils/test_math_eigen_impl.cpp
View File

@ -48,7 +48,7 @@ inline static bool SimilarVec(Vector a, Vector b, int n, Scalar eps = 1.0e-06,
Scalar ratio = 1.0e-06, Scalar ratio_denom = 1.0)
{
for (int i = 0; i < n; i++)
if (! Similar(a[i], b[i], eps, ratio, ratio_denom)) return false;
if (!Similar(a[i], b[i], eps, ratio, ratio_denom)) return false;
return true;
}
@ -61,7 +61,7 @@ inline static bool SimilarVecUnsigned(Vector a, Vector b, int n, Scalar eps = 1.
return true;
else {
for (int i = 0; i < n; i++)
if (! Similar(a[i], -b[i], eps, ratio, ratio_denom)) return false;
if (!Similar(a[i], -b[i], eps, ratio, ratio_denom)) return false;
return true;
}
}
@ -464,7 +464,7 @@ void TestJacobi(int n, //<! matrix size
Scalar const(*)[NF]>::SORT_INCREASING_ABS_EVALS);
#else
ecalc.Diagonalize(M, evals, evecs,
Jacobi<Scalar, Scalar *, Scalar **,
Jacobi<Scalar, Scalar *, Scalar **,
Scalar const *const *>::SORT_INCREASING_ABS_EVALS);
#endif
@ -488,7 +488,7 @@ void TestJacobi(int n, //<! matrix size
Scalar const(*)[NF]>::SORT_DECREASING_ABS_EVALS);
#else
ecalc.Diagonalize(M, evals, evecs,
Jacobi<Scalar, Scalar *, Scalar **,
Jacobi<Scalar, Scalar *, Scalar **,
Scalar const *const *>::SORT_DECREASING_ABS_EVALS);
#endif
@ -511,7 +511,7 @@ void TestJacobi(int n, //<! matrix size
Scalar const(*)[NF]>::SORT_INCREASING_EVALS);
#else
ecalc.Diagonalize(M, evals, evecs,
Jacobi<Scalar, Scalar *, Scalar **,
Jacobi<Scalar, Scalar *, Scalar **,
Scalar const *const *>::SORT_INCREASING_EVALS);
#endif
for (int i = 1; i < n; i++)
@ -533,8 +533,8 @@ void TestJacobi(int n, //<! matrix size
Jacobi<Scalar, Scalar *, Scalar(*)[NF], Scalar const(*)[NF]>::DO_NOT_SORT);
#else
ecalc.Diagonalize(
M, evals, evecs,
Jacobi<Scalar, Scalar *, Scalar **, Scalar const *const *>::DO_NOT_SORT);
M, evals, evecs,
Jacobi<Scalar, Scalar *, Scalar **, Scalar const *const *>::DO_NOT_SORT);
#endif
} // if (test_code_coverage)

4
unittest/utils/test_platform.cpp
View File

@ -68,10 +68,10 @@ TEST(Platform, putenv_unsetenv)
ASSERT_EQ(platform::unsetenv(""), -1);
ASSERT_EQ(platform::unsetenv("UNITTEST_VAR3=two"), -1);
var = getenv("UNITTEST_VAR1");
var = getenv("UNITTEST_VAR1");
ASSERT_NE(var, nullptr);
ASSERT_EQ(platform::unsetenv("UNITTEST_VAR1"), 0);
var = getenv("UNITTEST_VAR1");
var = getenv("UNITTEST_VAR1");
ASSERT_EQ(var, nullptr);
}

16
unittest/utils/test_utils.cpp
View File

@ -838,15 +838,15 @@ TEST(Utils, date2num)
TEST(Utils, current_date)
{
auto vals = ValueTokenizer(utils::current_date(),"-");
int year = vals.next_int();
auto vals = ValueTokenizer(utils::current_date(), "-");
int year = vals.next_int();
int month = vals.next_int();
int day = vals.next_int();
ASSERT_GT(year,2020);
ASSERT_GE(month,1);
ASSERT_GE(day,1);
ASSERT_LE(month,12);
ASSERT_LE(day,31);
int day = vals.next_int();
ASSERT_GT(year, 2020);
ASSERT_GE(month, 1);
ASSERT_GE(day, 1);
ASSERT_LE(month, 12);
ASSERT_LE(day, 31);
}
TEST(Utils, binary_search)