def test_meam_three_step(self, patch_random):
patch_random.randint = MagicMock(return_value=7858)
test_name = 'three_step_meam'
benchmark_dir = os.path.join(self.benchmark_dir, test_name)
test_dir = os.path.join(self.test_dir, test_name)
json_file = os.path.join(benchmark_dir, 'jdata.json')
with open(json_file) as f:
jdata = json.load(f)
# print(dpti.ti)
# print(dir(dpti.ti))
dpti.hti.make_tasks(iter_name=test_dir, jdata=jdata, switch='three-step')
check_file_list = [
'conf.lmp',
'00.lj_on/task.000004/conf.lmp',
'00.lj_on/task.000004/in.lammps',
'01.deep_on/task.000005/library_18Metals.meam',
'01.deep_on/task.000005/in.lammps',
'02.spring_off/task.000006/Sn_18Metals.meam',
'02.spring_off/task.000006/in.lammps'
]
for file in check_file_list:
f1 = os.path.join(benchmark_dir, file)
f2 = os.path.join(test_dir, file)
self.assertEqual(get_file_md5(f1), get_file_md5(f2), msg=(f1,f2))
def test_get_npt_avg_conf(self):
npt_name = os.path.join(self.benchmark_dir, 'npt')
# test_dir = os.path.join(self.test_dir, 'get_npt_avg_conf')
npt_avg_conf_lmp = dpti.equi.npt_equi_conf(npt_name)
f2 = os.path.join(self.test_dir, 'npt_avg.lmp')
with open(f2, 'w') as f:
f.write(npt_avg_conf_lmp)
f1 = os.path.join(npt_name, 'npt_avg.lmp')
self.assertEqual(get_file_md5(f1), get_file_md5(f2))
def test_ti_water_old_json_gen_tasks(self, patch_random):
patch_random.randint = MagicMock(return_value=7858)
args = MagicMock(output='tmp_ti_water/old_json_job/',
command='gen',
PARAM='benchmark_ti_water/ti_water.json.old')
ti_water.exec_args(args=args, parser=None)
check_file_list = [
'conf.lmp', 'task.000003/in.lammps', 'task.000003/graph.pb',
'task.000003/thermo.out'
]
for file in check_file_list:
f1 = os.path.join('benchmark_ti_water/new_job/', file)
f2 = os.path.join('tmp_ti_water/old_json_job/', file)
self.assertEqual(get_file_md5(f1), get_file_md5(f2), msg=(f1, f2))
def test_nvt(self, patch_random):
patch_random.randint = MagicMock(return_value=7858)
test_name = 'nvt'
benchmark_dir = os.path.join(self.benchmark_dir, test_name)
test_dir = os.path.join(self.test_dir, test_name)
json_file = os.path.join(benchmark_dir, 'jdata.json')
with open(json_file) as f:
jdata = json.load(f)
dpti.equi.make_task(iter_name=test_dir, jdata=jdata)
check_file_list = ['in.lammps', 'conf.lmp', 'graph.pb']
for file in check_file_list:
f1 = os.path.join(benchmark_dir, file)
f2 = os.path.join(test_dir, file)
self.assertEqual(get_file_md5(f1), get_file_md5(f2), msg=(f1, f2))
def test_hti_ice_old_json_tasks(self, patch_random):
patch_random.randint = MagicMock(return_value=7858)
args = MagicMock(output='tmp_hti_ice/old_json_job/',
switch='three-step',
command='gen',
PARAM='benchmark_hti_ice/hti_ice.json.old')
hti_ice.exec_args(args=args, parser=None)
check_file_list = [
'conf.lmp', '00.lj_on/task.000003/conf.lmp',
'00.lj_on/task.000003/in.lammps',
'01.deep_on/task.000004/in.lammps',
'02.spring_off/task.000005/in.lammps'
]
for file in check_file_list:
f1 = os.path.join('benchmark_hti_ice/new_job/', file)
f2 = os.path.join('tmp_hti_ice/old_json_job/', file)
self.assertEqual(get_file_md5(f1), get_file_md5(f2), msg=(f1, f2))
def test_hti_water_gen_tasks(self, patch_random):
patch_random.randint = MagicMock(return_value=7858)
args = MagicMock(output='tmp_hti_water/new_job/',
command='gen',
PARAM='benchmark_hti_water/hti_water.json'
)
hti_water.exec_args(args=args, parser=None)
check_file_list = [
'conf.lmp',
'00.angle_on/task.000002/conf.lmp',
'00.angle_on/task.000002/in.lammps',
'01.deep_on/task.000003/in.lammps',
'02.bond_angle_off/task.000004/in.lammps'
]
for file in check_file_list:
f1 = os.path.join('benchmark_hti_water/new_job/', file)
f2 = os.path.join('tmp_hti_water/new_job/', file)
self.assertEqual(get_file_md5(f1), get_file_md5(f2), msg=(f1,f2))
def test_npt(self, patch_print):
test_name = 'npt'
benchmark_dir = os.path.join(self.benchmark_dir, test_name)
test_dir = os.path.join(self.test_dir, test_name)
os.mkdir(test_dir)
link_file_list = ['log.lammps', 'equi_settings.json', 'conf.lmp']
for file in link_file_list:
src = os.path.join(benchmark_dir, file)
relative_link_file(file_path=src, target_dir=test_dir)
post_task(test_dir)
patch_print.assert_called_once()
check_file_list = [
'result',
]
for file in check_file_list:
f1 = os.path.join(benchmark_dir, file)
f2 = os.path.join(test_dir, file)
self.assertEqual(get_file_md5(f1), get_file_md5(f2))
def test_deepmd_one_step(self, patch_random):
patch_random.randint = MagicMock(return_value=7858)
test_name = 'one_step'
benchmark_dir = os.path.join(self.benchmark_dir, test_name)
test_dir = os.path.join(self.test_dir, test_name)
json_file = os.path.join(benchmark_dir, 'jdata.json')
with open(json_file) as f:
jdata = json.load(f)
dpti.hti.make_tasks(iter_name=test_dir, jdata=jdata, switch='one-step')
check_file_list = [
'conf.lmp',
'graph.pb',
'task.000006/graph.pb',
'task.000006/in.lammps',
]
for file in check_file_list:
f1 = os.path.join(benchmark_dir, file)
f2 = os.path.join(test_dir, file)
self.assertEqual(get_file_md5(f1), get_file_md5(f2), msg=(f1,f2))