openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.
https://docs.openforcefield.org/projects/evaluator
MIT License
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Catch Packmol exiting #555

Closed mattwthompson closed 6 months ago

mattwthompson commented 6 months ago

Description

After https://github.com/conda-forge/ambertools-feedstock/pull/137, the vendored packmol might be installed. It has different behavior when failing to arrive at a solution. This patch attempts to minimally capture those failures and raise Evaluator's general "Packmol failed" exception.