def gen_elastic(task_type, jdata, mdata):
conf_dir = jdata['conf_dir']
cwd = os.getcwd()
#vasp
if task_type == "vasp":
gen_02_elastic.make_vasp(jdata, conf_dir)
#lammps
elif task_type in lammps_task_type:
gen_02_elastic.make_lammps(jdata, conf_dir, task_type)
else:
raise RuntimeError("unknow task %s, something wrong" % task_type)
os.chdir(cwd)
def gen_elastic(task_type, jdata, mdata):
conf_dir = jdata['conf_dir']
cwd = os.getcwd()
#vasp
if task_type == "vasp":
gen_02_elastic.make_vasp(jdata, conf_dir)
#deepmd
elif task_type == "deepmd":
gen_02_elastic.make_deepmd_lammps(jdata, conf_dir)
#meam
elif task_type == "meam":
gen_02_elastic.make_meam_lammps(jdata, conf_dir)
else:
raise RuntimeError("unknow task %s, something wrong" % task_type)
os.chdir(cwd)
def test_make_vasp(self):
jdata = {
'relax_incar': 'vasp_input/INCAR.rlx',
'potcar_map': {
'Si': 'vasp_input/POTCAR'
},
}
make_vasp(jdata, 'confs/si/mp-149')
target_path = '02.elastic/si/mp-149/vasp-relax_incar'
equi_path = '00.equi/si/mp-149/vasp-relax_incar'
dfm_dirs = glob.glob(os.path.join(target_path, 'dfm*'))
# check root INCAR
incar0 = Incar.from_file(os.path.join('vasp_input', 'INCAR.rlx'))
incar1 = Incar.from_file(os.path.join(target_path, 'INCAR'))
self.assertFalse(incar0 == incar1)
incar0['ISIF'] = 2
self.assertTrue(incar0 == incar1)
# check root POTCAR
with open(os.path.join('vasp_input', 'POTCAR')) as fp:
pot0 = fp.read()
with open(os.path.join(target_path, 'POTCAR')) as fp:
pot1 = fp.read()
self.assertEqual(pot0, pot1)
# check root POSCAR
self.assertEqual(os.path.realpath(os.path.join(target_path, 'POSCAR')),
os.path.realpath(os.path.join(equi_path, 'CONTCAR')))
# check subdir
for ii in dfm_dirs:
self.assertEqual(
os.path.realpath(os.path.join(ii, 'INCAR')),
os.path.realpath(os.path.join(target_path, 'INCAR')))
self.assertEqual(
os.path.realpath(os.path.join(ii, 'KPOINTS')),
os.path.realpath(os.path.join(target_path, 'KPOINTS')))
self.assertEqual(
os.path.realpath(os.path.join(ii, 'POTCAR')),
os.path.realpath(os.path.join(target_path, 'POTCAR')))