The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
There are a handful of files in openff/toolkit/data/test_forcefields that have seem to have been abandoned at some point in time. Since there is only /data/test_forcefields/ and no /data/look_here_for_sample_forcefields, and since this is more or less the canonical user-facing OpenFF repo, it's a a likely path for passersby to stumble into. But,
Several (i.e. chargeincrement-test.offxml) is not compatible with the current SMIRNOFF spec and/or implementation
Some (i.e. benzene_minimal.offxml) seem to have been added for testing but are no longer used
Others aren't listed in the Manifest, so I don't know
It seems like this folder is a collection of files try to both serve as source data for tests but also as instructive samples ("sample SMIRNOFF ffxml files for different systems/regions of chemical space"). Or at least I find it somewhat confusing what to expect of these files (also probably data/molecules/ but not quite analogous since we're not rolling our own molecule file format). Compare to i.e. evaulator where this distinction is made more clear. If they're test-only, we should remove them or move them to a depurated/ path. If they're user- or dev-facing then there's other considerations.
Also, the current behavior looks into these paths when loading in a force fields; this makes tests a little more succinct but maybe should be removed?
There are a handful of files in
openff/toolkit/data/test_forcefields
that have seem to have been abandoned at some point in time. Since there is only/data/test_forcefields/
and no/data/look_here_for_sample_forcefields
, and since this is more or less the canonical user-facing OpenFF repo, it's a a likely path for passersby to stumble into. But,chargeincrement-test.offxml
) is not compatible with the current SMIRNOFF spec and/or implementationbenzene_minimal.offxml
) seem to have been added for testing but are no longer usedOthers aren't listed in the Manifest, so I don't know
It seems like this folder is a collection of files try to both serve as source data for tests but also as instructive samples ("sample SMIRNOFF ffxml files for different systems/regions of chemical space"). Or at least I find it somewhat confusing what to expect of these files (also probably
data/molecules/
but not quite analogous since we're not rolling our own molecule file format). Compare to i.e. evaulator where this distinction is made more clear. If they're test-only, we should remove them or move them to adepurated/
path. If they're user- or dev-facing then there's other considerations.Also, the current behavior looks into these paths when loading in a force fields; this makes tests a little more succinct but maybe should be removed?