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Add warning for lammps pre-processing #503

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merged 2 commits into from
Feb 20, 2024
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Add warning for lammps pre-processing #503

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407ef2f
Add warning for lammps pre-processing
timcallow Feb 13, 2024
975c791
switch printout for parallel_warn
timcallow Feb 20, 2024
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3 changes: 3 additions & 0 deletions mala/descriptors/descriptor.py
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Original file line number Diff line number Diff line change
Expand Up @@ -526,6 +526,9 @@ def _setup_lammps(self, nx, ny, nz, outdir, lammps_dict,
"""
from lammps import lammps

parallel_warn("Do not initialize more than one pre-processing calculation\
in the same directory at the same time. Data may be over-written.")

if self.parameters._configuration["mpi"] and \
self.parameters._configuration["gpu"]:
raise Exception("LAMMPS can currently only work with multiple "
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