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Fix lattice velocities formatting #3433

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merged 6 commits into from
Oct 31, 2023
Merged

Fix lattice velocities formatting #3433

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36a1bc2
Add lattice velocities to Poscar
gpetretto Oct 27, 2023
58b8b58
use auto-cleaned PymatgenTest.tmp_path over tmp_file.unlink()
janosh Oct 27, 2023
ba4b3f4
Merge remote-tracking branch 'upstream/master' into develop
gpetretto Oct 28, 2023
221252a
fix lattice velocities formatting
gpetretto Oct 30, 2023
208bf58
add test for lattice velocities formatting
gpetretto Oct 31, 2023
c35f1fc
link PR in new test
janosh Oct 31, 2023
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5 changes: 4 additions & 1 deletion pymatgen/io/vasp/inputs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -76,6 +76,8 @@ class Poscar(MSONable):
i.e. a list of three 1x3 arrays for each site (typically read in from a MD CONTCAR).
predictor_corrector_preamble: Predictor corrector preamble contains the predictor-corrector key,
POTIM, and thermostat parameters that precede the site-specific predictor corrector data in MD CONTCAR.
lattice_velocities: Lattice velocities and current lattice (typically read
in from a MD CONTCAR). A 6x3 array of floats.
temperature: Temperature of velocity Maxwell-Boltzmann initialization.
Initialized to -1 (MB hasn't been performed).
"""
Expand Down Expand Up @@ -545,7 +547,8 @@ def get_str(self, direct: bool = True, vasp4_compatible: bool = False, significa
lines.append("Lattice velocities and vectors")
lines.append(" 1")
for v in self.lattice_velocities:
lines.append(" ".join(format_str.format(i) for i in v))
# vasp is strict about the format when reading this quantity
lines.append(" ".join(f" {i: .7E}" for i in v))
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If VASP is strict about this, could you add a test that checks for the right float precision?

except Exception:
warnings.warn("Lattice velocities are missing or corrupted.")

Expand Down