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expand library interface for fix external functionality

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This commit is contained in:
Axel Kohlmeyer
2021-07-16 17:25:47 -04:00
parent 8b1dedf04a
commit f3dc13c9dd
6 changed files with 350 additions and 29 deletions
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77
unittest/c-library/test_library_external.cpp
View File

@ -24,14 +24,17 @@ typedef int32_t tag_t;
typedef int64_t step_t;
typedef int64_t tag_t;
#endif
static void callback_one(void *lmp, step_t timestep, int nlocal, tag_t *ids, double **x, double **f)
static void callback_one(void *handle, step_t timestep, int nlocal, tag_t *, double **, double **f)
{
for (int i = 0; i < nlocal; ++i)
f[i][0] = f[i][1] = f[i][2] = (double)timestep;
lammps_fix_external_set_energy_global(handle, "ext", 1.0);
double v[6] = {1.0,1.0,1.0,0.0,0.0,0.0 };
lammps_fix_external_set_virial_global(handle, "ext", v);
}
}
TEST(lammps_external_pf, null_args)
TEST(lammps_external, callback)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite"};
char **argv = (char **)args;
@ -53,18 +56,78 @@ TEST(lammps_external_pf, null_args)
"velocity all set 0.1 0.0 -0.1\n"
"thermo 5\n"
"fix 1 all nve\n"
"fix ext all external pf/callback 5 1\n");
"fix ext all external pf/callback 5 1\n"
"fix_modify ext energy yes virial yes\n");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
lammps_set_fix_external_callback(handle, (char *)"ext", &callback_one, handle);
lammps_set_fix_external_callback(handle, "ext", &callback_one, handle);
lammps_command(handle, "run 10 post no");
double temp = lammps_get_thermo(handle,"temp");
output = ::testing::internal::GetCapturedStdout();
double temp = lammps_get_thermo(handle, "temp");
double pe = lammps_get_thermo(handle, "pe");
double press = lammps_get_thermo(handle, "press");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_DOUBLE_EQ(temp,1.0/30.0);
EXPECT_DOUBLE_EQ(temp, 1.0 / 30.0);
EXPECT_DOUBLE_EQ(pe, 1.0 / 8.0);
EXPECT_DOUBLE_EQ(press, 0.15416666666666667);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
}
TEST(lammps_external, array)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
void *handle = lammps_open_no_mpi(argc, argv, NULL);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
lammps_commands_string(handle, "lattice sc 1.0\n"
"region box block -1 1 -1 1 -1 1\n"
"create_box 1 box\n"
"create_atoms 1 box\n"
"mass 1 1.0\n"
"pair_style zero 0.1\n"
"pair_coeff 1 1\n"
"velocity all set 0.1 0.0 -0.1\n"
"thermo 5\n"
"fix 1 all nve\n"
"fix ext all external pf/array 1\n");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
double **force = lammps_fix_external_get_force(handle, "ext");
int nlocal = lammps_extract_setting(handle, "nlocal");
for (int i = 0; i < nlocal; ++i)
force[i][0] = force[i][1] = force[i][2] = 0.0;
lammps_command(handle, "run 5 post no");
double temp = lammps_get_thermo(handle, "temp");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_DOUBLE_EQ(temp, 4.0 / 525.0);
::testing::internal::CaptureStdout();
nlocal = lammps_extract_setting(handle, "nlocal");
force = lammps_fix_external_get_force(handle, "ext");
for (int i = 0; i < nlocal; ++i)
force[i][0] = force[i][1] = force[i][2] = 6.0;
lammps_command(handle, "run 5 post no");
temp = lammps_get_thermo(handle, "temp");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_DOUBLE_EQ(temp, 1.0 / 30.0);
::testing::internal::CaptureStdout();
lammps_close(handle);

41
unittest/python/python-fix-external.py
View File

@ -36,6 +36,47 @@ class PythonExternal(unittest.TestCase):
lmp.command("run 10 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),1.0/30.0,14)
def testExternalArray(self):
"""Test fix external from Python with pf/array"""
machine=None
if 'LAMMPS_MACHINE_NAME' in os.environ:
machine=os.environ['LAMMPS_MACHINE_NAME']
lmp=lammps(name=machine, cmdargs=['-nocite', '-log','none', '-echo', 'screen'])
# a few commands to set up simple system
basic_system="""lattice sc 1.0
region box block -1 1 -1 1 -1 1
create_box 1 box
create_atoms 1 box
mass 1 1.0
pair_style zero 0.1
pair_coeff 1 1
velocity all set 0.1 0.0 -0.1
thermo 5
fix 1 all nve
fix ext all external pf/array 1
"""
lmp.commands_string(basic_system)
force = lmp.fix_external_get_force("ext");
nlocal = lmp.extract_setting("nlocal");
for i in range(nlocal):
force[i][0] = 0.0
force[i][1] = 0.0
force[i][2] = 0.0
lmp.command("run 5 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),4.0/525.0,14)
force = lmp.fix_external_get_force("ext");
nlocal = lmp.extract_setting("nlocal");
for i in range(nlocal):
force[i][0] = 6.0
force[i][1] = 6.0
force[i][2] = 6.0
lmp.command("run 5 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),1.0/30.0,14)
##############################
if __name__ == "__main__":
unittest.main()