def gen_eos(task_type,jdata,mdata):
conf_dir=jdata['conf_dir']
fix_shape = True
cwd=os.getcwd()
#vasp
if task_type == "vasp":
gen_01_eos.make_vasp(jdata, conf_dir)
#lammps
elif task_type in lammps_task_type:
if fix_shape :
gen_01_eos.make_lammps_fixv(jdata, conf_dir,task_type)
else :
gen_01_eos.make_lammps(jdata, conf_dir,task_type)
else :
raise RuntimeError("unknow task ", task_type)
os.chdir(cwd)
def test_make_vasp_norlx_cell_shape (self):
jdata = {
'relax_incar' : 'vasp_input/INCAR.rlx',
'potcar_map': {'Si': 'vasp_input/POTCAR' },
'vol_start': 15,
'vol_end': 25,
'vol_step': 1.0,
'eos_relax_cell_shape': False,
}
make_vasp(jdata, 'confs/si/mp-149')
target_path = '01.eos/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, 'vol*'))
# 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)
def test_make_vasp_rlx_cell_shape (self):
jdata = {
'relax_incar' : 'vasp_input/INCAR.rlx',
'potcar_map': {'Si': 'vasp_input/POTCAR' },
'vol_start': 15,
'vol_end': 25,
'vol_step': 1.0,
'eos_relax_cell_shape': True,
}
make_vasp(jdata, 'confs/si/mp-149')
target_path = '01.eos/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, 'vol*'))
# 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'] = 4
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 subdir
for ii in dfm_dirs:
self.assertTrue(os.path.isfile(os.path.join(ii, 'KPOINTS')))
self.assertEqual(os.path.realpath(os.path.join(ii, 'POSCAR.orig')),
os.path.realpath(os.path.join(equi_path, 'CONTCAR')))
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, 'POTCAR')),
os.path.realpath(os.path.join(target_path, 'POTCAR')))
sys = dpdata.System(os.path.join(ii, 'POSCAR'))
vol = float(ii.split('/')[-1].split('-')[1])
natoms = sys.get_natoms()
self.assertAlmostEqual(vol, np.linalg.det(sys['cells'][0]) / natoms)
def gen_eos(task_type, jdata, mdata):
conf_dir = jdata['conf_dir']
fix_shape = jdata['fix_shape']
cwd = os.getcwd()
#vasp
if task_type == "vasp":
gen_01_eos.make_vasp(jdata, conf_dir)
#deepmd
elif task_type == "deepmd":
if fix_shape:
gen_01_eos.make_deepmd_lammps_fixv(jdata, conf_dir)
else:
gen_01_eos.make_deepmd_lammps(jdata, conf_dir)
#meam
elif task_type == "meam":
if fix_shape:
gen_01_eos.make_meam_lammps_fixv(jdata, conf_dir)
else:
raise RuntimeError("not implemented ", 'meam')
else:
raise RuntimeError("unknow task ", task_type)
os.chdir(cwd)