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fix write Trajectory XDATACAR with variable lattice #2310

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Nov 29, 2021
Merged

fix write Trajectory XDATACAR with variable lattice #2310

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7 changes: 7 additions & 0 deletions pymatgen/core/tests/test_trajectory.py
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Original file line number Diff line number Diff line change
Expand Up @@ -499,6 +499,13 @@ def test_variable_lattice(self):
all(np.allclose(struct.lattice.matrix, structures[i].lattice.matrix) for i, struct in enumerate(traj))
)

# Check if the file is written correctly when lattice is not constant.
traj.write_Xdatcar(filename="traj_test_XDATCAR")
# Load trajectory from written xdatcar and compare to original
written_traj = Trajectory.from_file("traj_test_XDATCAR", constant_lattice=False)
self._check_traj_equality(traj, written_traj)
os.remove("traj_test_XDATCAR")

def test_to_from_dict(self):
d = self.traj.as_dict()
traj = Trajectory.from_dict(d)
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2 changes: 1 addition & 1 deletion pymatgen/core/trajectory.py
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Expand Up @@ -502,7 +502,7 @@ def write_Xdatcar(self, filename="XDATCAR", system=None, significant_figures=6):

for si, frac_coords in enumerate(self.frac_coords):
# Only print out the info block if
if self.constant_lattice and si == 0:
if si == 0 or not self.constant_lattice:
lines.extend([system, "1.0"])

if self.constant_lattice:
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