def test_dlp3():
cells = []
cells.append(
np.array([[23.9999973028, 0.0, 0.0], [0.0, 23.9999973028, 0.0],
[0.0, 0.0, 23.9999973028]]))
cells.append(
np.array([[23.9999947494, 0.0, 0.0], [0.0, 23.9999947494, 0.0],
[0.0, 0.0, 23.9999947494]]))
cells.append(
np.array([[23.9999911871, 0.0, 0.0], [0.0, 23.9999911871, 0.0],
[0.0, 0.0, 23.9999911871]]))
traj = aseIO.read(fd3, format='dlp-history', index=slice(0, None))
assert len(traj) == 3
traj = aseIO.iread(fd3, format='dlp-history', index=slice(0, None))
for i, frame in enumerate(traj):
assert len(frame) == 4
assert all(frame.symbols == 'OHHX')
assert np.isclose(frame.get_cell(), cells[i]).all()
symbols = frame.get_chemical_symbols()
traj = iread_dlp_history(fd3, symbols)
for i, frame in enumerate(traj):
assert len(frame) == 4
assert all(frame.symbols == 'OHHX')
assert np.isclose(frame.get_cell(), cells[i]).all()
assert frame.has('initial_charges')
def test_dlp():
cells = []
cells.append(
np.array([[23.01, -0.3943E-01, 0.4612E-01],
[-0.9486E-01, 22.98, 0.4551], [0.6568, 0.7694, 19.21]]))
cells.append(
np.array([[22.90, -0.3925E-01, 0.4591E-01],
[-0.9443E-01, 22.88, 0.4531], [0.6538, 0.7660, 19.12]]))
cells.append(
np.array([[22.73, -0.3896E-01, 0.4557E-01],
[-0.9374E-01, 22.71, 0.4497], [0.6490, 0.7603, 18.98]]))
traj = aseIO.read(fd, format='dlp-history', index=slice(0, None))
assert len(traj) == 3
traj = aseIO.iread(fd, format='dlp-history', index=slice(0, None))
for i, frame in enumerate(traj):
assert len(frame) == 2
assert all(frame.symbols == 'ONi')
assert np.isclose(frame.get_cell(), cells[i]).all()
symbols = frame.get_chemical_symbols()
traj = iread_dlp_history(fd, symbols)
for i, frame in enumerate(traj):
assert len(frame) == 2
assert all(frame.symbols == 'ONi')
assert np.isclose(frame.get_cell(), cells[i]).all()
7.7056E+00 -3.4445E+00 2.0241E+00
2.4898E+00 -4.4453E+00 3.0289E+01
2.8009E+04 -4.5827E+04 3.0655E+05
""")
cells = []
cells.append(np.array([[23.01, -0.3943E-01, 0.4612E-01], [-0.9486E-01, 22.98, 0.4551], [0.6568, 0.7694, 19.21]]))
cells.append(np.array([[22.90, -0.3925E-01, 0.4591E-01], [-0.9443E-01, 22.88, 0.4531], [0.6538, 0.7660, 19.12]]))
cells.append(np.array([[22.73, -0.3896E-01, 0.4557E-01], [-0.9374E-01, 22.71, 0.4497], [0.6490, 0.7603, 18.98]]))
traj = aseIO.read(fd, format='dlp-history', index=slice(0,None))
assert len(traj) == 3
traj = aseIO.iread(fd, format='dlp-history', index=slice(0,None))
for i, frame in enumerate(traj):
assert len(frame) == 2
assert frame[0].symbol == 'O'
assert frame[1].symbol == 'Ni'
assert np.isclose(frame.get_cell(),cells[i]).all()
symbols = frame.get_chemical_symbols()
traj = iread_dlp_history(fd, symbols)
for i, frame in enumerate(traj):
assert len(frame) == 2
assert frame[0].symbol == 'O'
assert frame[1].symbol == 'Ni'
assert np.isclose(frame.get_cell(),cells[i]).all()