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Bugfix: not reading structure after dynamics. #45

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merged 1 commit into from
Aug 31, 2023
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Bugfix: not reading structure after dynamics. #45

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2 changes: 2 additions & 0 deletions HISTORY.rst
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Original file line number Diff line number Diff line change
@@ -1,6 +1,8 @@
=======
History
=======
2023.8.31 -- Bugfix: not reading structure correctly after dynamics

2023.8.27 -- Added support for tabulated angle potentials.
* Support for the CL&P-OPLSAA potential for octahedral PF6-

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10 changes: 5 additions & 5 deletions lammps_step/lammps.py
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Expand Up @@ -868,12 +868,12 @@ def _execute_single_sim(self, files, np=1, return_files=None):
else:
self._add_lammps_citations(result["stdout"])

base = os.path.basename(files["input"]["filename"][0:-4])
dump_file = base + ".dump.0"
# base = os.path.basename(files["input"]["filename"][0:-4])
# dump_file = base + ".dump.0"

files["dump"] = {}
files["dump"]["filename"] = dump_file
files["dump"]["data"] = None
# files["dump"] = {}
# files["dump"]["filename"] = dump_file
# files["dump"]["data"] = None

files["input"] = {}
files["input"]["filename"] = None
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