def setUp(self):
self.places = 5
self.e_places = 5
self.f_places = 5
self.v_places = 5
assert os.path.isdir('out_data_post_fp_cp2k'
), 'out data for post fp gaussian should exist'
if os.path.isdir('iter.000000'):
shutil.rmtree('iter.000000')
shutil.copytree('out_data_post_fp_cp2k', 'iter.000000')
with open(param_cp2k_file, 'r') as fp:
jdata = json.load(fp)
post_fp(0, jdata)
self.system_1 = dpdata.LabeledSystem('iter.000000/orig',
fmt='deepmd/raw')
self.system_2 = dpdata.LabeledSystem('iter.000000/02.fp/data.000',
fmt='deepmd/raw')
def test_post_fp_vasp_1(self):
with open(param_file, 'r') as fp:
jdata = json.load(fp)
post_fp(0, jdata)
sys = dpdata.LabeledSystem('iter.000000/02.fp/data.001/',
fmt='deepmd/raw')
self.assertEqual(sys.get_nframes(), 1)
# if sys.data['coords'][0][1][0] < sys.data['coords'][1][1][0]:
# idx = [0]
# else :
idx = [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(1):
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(1):
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(1):
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])