The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
The toolkit stores the header of antechamber -L as the AmberTools version for provenance and reporting, but in odd versions these two dffier:
$ antechamber -L | head -n2 && micromamba list ambert
Welcome to antechamber 22.0: molecular input file processor.
List of packages in environment: "/Users/mattthompson/micromamba/envs/qcsubmit-test-basic"
Name Version Build Channel
─────────────────────────────────────────────────────
ambertools 23.3 py311hd5bda53_6 conda-forge
mattwthompson
commented
2 months ago
The toolkit stores the header of
antechamber -Las the AmberTools version for provenance and reporting, but in odd versions these two dffier:We have a different way of grabbing this which is meant to more directly query AmberTools: https://github.com/openforcefield/openff-utilities/blob/ee9f969c252d02548c08537fb34cb713923eef70/openff/utilities/provenance.py#L39
There's a good chance I wrote this TODO: https://github.com/openforcefield/openff-toolkit/blob/f79f48bef13a997619c4391ca6c800806238237a/openff/toolkit/utils/ambertools_wrapper.py#L72-L75