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Fix issue with second lmp instance #407

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Fix issue with second lmp instance #407

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0b143a8
add call to finalize before closing
Dec 19, 2025
87fc291
only finalize imported lammps
Dec 19, 2025
819de45
Merge branch 'main' into fix--issue-with-second-lmp-instance
jan-janssen Jan 4, 2026
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1 change: 1 addition & 0 deletions src/pylammpsmpi/wrapper/concurrent.py
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Original file line number Diff line number Diff line change
Expand Up @@ -38,6 +38,7 @@ def start(self, argument_lst):

def shutdown(self):
if self._job is not None:
self._job.finalize()
self._job.close()
Comment on lines +41 to 42
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@jan-janssen jan-janssen Jan 4, 2026

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Should not the order be the other way around? First calling close() and then finalize(), at least this is how it is done in the LAMMPS examples: https://github.com/lammps/lammps/blob/develop/examples/mliap/mliap_pytorch_ACE.py

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@jan-janssen jan-janssen Jan 4, 2026 •
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Still even after this change the tests do not pass #412 . It seems to me that this option is only required for specific LAMMPS models, primarily the https://docs.lammps.org/pair_mliap.html models, still I do not find any explanation in the documentation, rather the finalize() call seems to be only used in examples which use mliap models.

self._job = None

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