Remove convert_foyer_xml and replace with using foyer as the backend #749
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| # with pytest.raises(DocumentInvalid): | ||
| # ForceField(get_path("ff-example-nonunique-params.xml")) |
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## main #749 +/- ##
==========================================
- Coverage 92.06% 91.85% -0.21%
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Files 67 66 -1
Lines 6890 6702 -188
==========================================
- Hits 6343 6156 -187
+ Misses 547 546 -1
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I tried this little script for gaff forcefield and looks like there is an issue with the unit of periodicity parameter Here's the script: import mbuild as mb
from gmso.core.forcefield import ForceField
from gmso.parameterization import apply
from gmso.external import from_mbuild, to_hoomd_forcefield
smiles = "c1ccc(S)cc1"
monomer = mb.load(smiles, smiles=True)
topology = from_mbuild(monomer)
topology.identify_connections()
gmso_ff = ForceField("gaff.xml")
apply(topology, gmso_ff)
ff, refs = to_hoomd_forcefield(
top=topology,
r_cut=2.5
)The error is: |
|
I think this should get raised as an issue because I think this base_unit system needs to be extended to have the capability of handing dimensionless conversions via a set of normalizing mass, energy, and distances. |
…tilities. Updates tests to load ff from XML through ff-utils
…move-gmso-xml-conversions
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daico007
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Aug 28, 2023
Co-authored-by: Co Quach <[email protected]>
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daico007
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Issue #748 discusses this, but there are components of forcefield conversion in from Foyer to GMSO that have not been updated in the gmso.external.convert_foyer_xml module, but are supported in forcefield-utilities. Therefore, I think it is worthwhile to move the tests done on this utility to test the same forcefields loaded through that path.