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Assorted fixes #657

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27f448a
Assorted fixes
mattwthompson Apr 23, 2025
65a429b
Use older Dask
mattwthompson Apr 29, 2025
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2 changes: 1 addition & 1 deletion openff/evaluator/backends/dask.py
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Original file line number Diff line number Diff line change
Expand Up @@ -405,7 +405,7 @@ def start(self):
cores=self._resources_per_worker.number_of_threads,
memory=memory_string,
walltime=self._resources_per_worker.wallclock_time_limit,
job_extra=job_extra,
job_extra_directives=job_extra,
env_extra=env_extra,
extra=extra,
local_directory="dask-worker-space",
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3 changes: 1 addition & 2 deletions openff/evaluator/utils/packmol.py
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Expand Up @@ -15,7 +15,6 @@
import tempfile
import warnings
from collections import defaultdict
from distutils.spawn import find_executable
from functools import reduce

import numpy as np
Expand Down Expand Up @@ -47,7 +46,7 @@ def _find_packmol():
"""

return (
find_executable("packmol") or shutil.which("packmol") or None
shutil.which("packmol") or None
if "PACKMOL" not in os.environ
else os.environ["PACKMOL"]
)
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