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add unit test for MLIAP unified

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This commit is contained in:
Axel Kohlmeyer
2022-09-24 22:15:29 -04:00
parent ebf69f2e79
commit 19a0747aeb
2 changed files with 124 additions and 0 deletions
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8
unittest/force-styles/CMakeLists.txt
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@ -251,3 +251,11 @@ foreach(TEST ${IMPROPER_TESTS})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}") set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}") set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach() endforeach()
if(MLIAP_ENABLE_PYTHON AND (NOT WIN32))
add_executable(test_mliappy_unified test_mliappy_unified.cpp)
target_link_libraries(test_mliappy_unified PRIVATE lammps GTest::GMockMain)
add_test(NAME TestMliapPyUnified COMMAND test_mliappy_unified)
set_tests_properties(TestMliapPyUnified PROPERTIES ENVIRONMENT "PYTHONPATH=${LAMMPS_PYTHON_DIR}:${LAMMPS_LIB_DIR}/cython")
endif()

116
unittest/force-styles/test_mliappy_unified.cpp Normal file
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@ -0,0 +1,116 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "library.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
const char pickle[] = "python create_pickle here \"\"\"\n"
"import lammps\n"
"import lammps.mliap\n"
"from lammps.mliap.mliap_unified_lj import MLIAPUnifiedLJ\n"
"def create_pickle():\n"
" unified = MLIAPUnifiedLJ(['Ar'])\n"
" unified.pickle('mliap_unified_lj_Ar.pkl')\n"
"\"\"\"\n";
const char first[] = "units lj\n"
"atom_style atomic\n"
"lattice fcc 0.8442\n"
"region box block 0 2 0 2 0 2\n"
"create_box 1 box\n"
"create_atoms 1 box\n"
"mass 1 1.0\n"
"velocity all create 3.0 87287 loop geom\n";
const char second[] = "neighbor 0.3 bin\n"
"neigh_modify every 20 delay 0 check no\n"
"fix 1 all nve\n"
"run 2 post no\n";
namespace LAMMPS_NS {
TEST(MliapUnified, VersusLJMelt)
{
const char *lmpargv[] = {"melt", "-log", "none", "-nocite"};
int lmpargc = sizeof(lmpargv) / sizeof(const char *);
void *ljmelt = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr);
void *mliap = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr);
lammps_commands_string(ljmelt, first);
lammps_command(ljmelt, "pair_style lj/cut 2.5");
lammps_command(ljmelt, "pair_coeff * * 1.0 1.0");
lammps_commands_string(ljmelt, second);
lammps_command(mliap, pickle);
lammps_command(mliap, "python create_pickle invoke");
lammps_commands_string(mliap, first);
lammps_command(mliap, "pair_style mliap unified mliap_unified_lj_Ar.pkl 0");
lammps_command(mliap, "pair_coeff * * Ar");
lammps_commands_string(mliap, second);
double lj_pe = lammps_get_thermo(ljmelt, "pe");
double ml_pe = lammps_get_thermo(mliap, "pe");
EXPECT_NEAR(lj_pe, ml_pe, 1.0e-14);
double lj_ke = lammps_get_thermo(ljmelt, "ke");
double ml_ke = lammps_get_thermo(mliap, "ke");
EXPECT_NEAR(lj_ke, ml_ke, 1.0e-14);
double lj_press = lammps_get_thermo(ljmelt, "press");
double ml_press = lammps_get_thermo(mliap, "press");
EXPECT_NEAR(lj_press, ml_press, 1.0e-14);
lammps_command(mliap, "shell rm mliap_unified_lj_Ar.pkl");
lammps_close(ljmelt);
lammps_close(mliap);
}
TEST(MliapUnified, VersusLJMeltGhost)
{
const char *lmpargv[] = {"melt", "-log", "none", "-nocite"};
int lmpargc = sizeof(lmpargv) / sizeof(const char *);
void *ljmelt = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr);
void *mliap = lammps_open_no_mpi(lmpargc, (char **)lmpargv, nullptr);
lammps_commands_string(ljmelt, first);
lammps_command(ljmelt, "pair_style lj/cut 2.5");
lammps_command(ljmelt, "pair_coeff * * 1.0 1.0");
lammps_commands_string(ljmelt, second);
lammps_command(mliap, pickle);
lammps_command(mliap, "python create_pickle invoke");
lammps_commands_string(mliap, first);
lammps_command(mliap, "pair_style mliap unified mliap_unified_lj_Ar.pkl 1");
lammps_command(mliap, "pair_coeff * * Ar");
lammps_commands_string(mliap, second);
double lj_pe = lammps_get_thermo(ljmelt, "pe");
double ml_pe = lammps_get_thermo(mliap, "pe");
EXPECT_NEAR(lj_pe, ml_pe, 1.0e-14);
double lj_ke = lammps_get_thermo(ljmelt, "ke");
double ml_ke = lammps_get_thermo(mliap, "ke");
EXPECT_NEAR(lj_ke, ml_ke, 1.0e-14);
double lj_press = lammps_get_thermo(ljmelt, "press");
double ml_press = lammps_get_thermo(mliap, "press");
EXPECT_NEAR(lj_press, ml_press, 1.0e-14);
lammps_command(mliap, "shell rm mliap_unified_lj_Ar.pkl");
lammps_close(ljmelt);
lammps_close(mliap);
}
} // namespace LAMMPS_NS