def test_make_confs_0(self):
if not os.path.exists(os.path.join(self.equi_path, 'CONTCAR')):
with self.assertRaises(RuntimeError):
self.eos.make_confs(self.target_path, self.equi_path)
shutil.copy(os.path.join(self.source_path, 'CONTCAR'),
os.path.join(self.equi_path, 'CONTCAR'))
task_list = self.eos.make_confs(self.target_path, self.equi_path)
dfm_dirs = glob.glob(os.path.join(self.target_path, 'task.*'))
incar0 = Incar.from_file(os.path.join('vasp_input', 'INCAR.rlx'))
incar0['ISIF'] = 4
for ii in dfm_dirs:
self.assertTrue(os.path.isfile(os.path.join(ii, 'POSCAR')))
eos_json_file = os.path.join(ii, 'eos.json')
self.assertTrue(os.path.isfile(eos_json_file))
eos_json = loadfn(eos_json_file)
self.assertEqual(
os.path.realpath(os.path.join(ii, 'POSCAR.orig')),
os.path.realpath(os.path.join(self.equi_path, 'CONTCAR')))
sys = dpdata.System(os.path.join(ii, 'POSCAR'))
natoms = sys.get_natoms()
self.assertAlmostEqual(eos_json['volume'],
np.linalg.det(sys['cells'][0]) / natoms)
def test_post_fp_vasp_0(self):
with open(param_file, 'r') as fp:
jdata = json.load(fp)
jdata['use_ele_temp'] = 2
post_fp_vasp(0, jdata, rfailed=0.3)
sys = dpdata.LabeledSystem('iter.000000/02.fp/data.000/',
fmt='deepmd/raw')
self.assertEqual(sys.get_nframes(), 2)
if sys.data['coords'][0][1][0] < sys.data['coords'][1][1][0]:
idx = [1, 0]
else:
idx = [0, 1]
ref_coord = self.ref_coord[idx]
ref_cell = self.ref_cell[idx]
ref_e = self.ref_e[idx]
ref_f = self.ref_f[idx]
ref_v = self.ref_v[idx]
ref_at = self.ref_at
for ff in range(2):
self.assertAlmostEqual(ref_e[ff], sys.data['energies'][ff])
for ii in range(2):
self.assertEqual(ref_at[ff], sys.data['atom_types'][ff])
for ff in range(2):
for ii in range(2):
for dd in range(3):
self.assertAlmostEqual(ref_coord[ff][ii][dd],
sys.data['coords'][ff][ii][dd])
self.assertAlmostEqual(ref_f[ff][ii][dd],
sys.data['forces'][ff][ii][dd])
for ff in range(2):
for ii in range(3):
for jj in range(3):
self.assertAlmostEqual(ref_v[ff][ii][jj],
sys.data['virials'][ff][ii][jj],
places=5)
self.assertAlmostEqual(ref_cell[ff][ii][jj],
sys.data['cells'][ff][ii][jj])
self.assertTrue(
os.path.isfile('iter.000000/02.fp/data.000/set.000/aparam.npy'))
aparam = np.load('iter.000000/02.fp/data.000/set.000/aparam.npy')
natoms = sys.get_natoms()
self.assertEqual(natoms, 2)
self.assertEqual(list(list(aparam)[0]), [0, 0])
self.assertEqual(list(list(aparam)[1]), [1, 1])
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)