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Add utilities for parsing gmso forcefields XML. Closes #4 #5

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Aug 19, 2022
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ae7a914
Add utilities for parsing gmso forcefields XML. Closes #4
umesh-timalsina Nov 16, 2021
926dd20
WIP- Add conversion to gmso forcefield
umesh-timalsina Nov 17, 2021
a0d831e
WIP- Fix bugs associated with atom_types conversion
umesh-timalsina Nov 17, 2021
69e1b3a
WIP- Add conversion upto bondtypes
umesh-timalsina Jan 25, 2022
be48641
Empty trigger for GHA
umesh-timalsina Jan 25, 2022
b132a9d
Merge remote-tracking branch 'origin/main' into 4-gmso-xml-parsing
umesh-timalsina Jan 25, 2022
72ac8f2
Add conversion for gmso angletypes
umesh-timalsina Jan 25, 2022
6e07342
WIP- Figureout independent variables on the fly
umesh-timalsina Jan 25, 2022
3063fc0
Add independent variables calculation to atom_types
umesh-timalsina Jan 25, 2022
a6d1474
WIP- Fix attrib kwargs passing style
umesh-timalsina Jan 25, 2022
5b7fd91
Bleeding edge gmso support
umesh-timalsina Feb 8, 2022
dbc5572
Merge remote-tracking branch 'origin/main' into 4-gmso-xml-parsing
umesh-timalsina Feb 8, 2022
91682cd
LRU Cache expression vs indep_variables calculation
umesh-timalsina Feb 8, 2022
1afe417
Merge remote-tracking branch 'origin/main' into 4-gmso-xml-parsing
umesh-timalsina Jun 17, 2022
f53be96
Merge remote-tracking branch 'origin/4-gmso-xml-parsing' into 4-gmso-…
umesh-timalsina Jun 17, 2022
410c9dd
WIP- Add more tests
umesh-timalsina Jun 29, 2022
25a2e14
Merge remote-tracking branch 'origin/main' into 4-gmso-xml-parsing
umesh-timalsina Jun 30, 2022
220a95f
Add gmso xml loader
umesh-timalsina Jul 1, 2022
2204be2
Additional tests
umesh-timalsina Jul 1, 2022
a03e3ba
fix typo for gmsoff scaling factors
daico007 Jul 1, 2022
3d3353f
remove print statement and add GMSOFFs to __init__
daico007 Jul 1, 2022
55a63df
Support params as list of values
umesh-timalsina Jul 26, 2022
e7951fb
Fix typo in kcal
umesh-timalsina Jul 26, 2022
bb17e1e
WIP- Pin unit version
umesh-timalsina Jul 26, 2022
675bd45
Validate gmso schema before load [skip ci]
umesh-timalsina Jul 26, 2022
ce7e0f3
WIP- Fix case with wildcards. Thanks @CalCraven
umesh-timalsina Jul 28, 2022
596eb46
WIP- precommit fixes
umesh-timalsina Jul 28, 2022
63fa8ee
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 28, 2022
9556a4e
Merge branch 'main' of https://github.com/mosdef-hub/forcefield-utili…
daico007 Aug 10, 2022
5b73da5
Merge branch main
umesh-timalsina Aug 11, 2022
46a746d
Use gmso develop branch
umesh-timalsina Aug 11, 2022
12afa19
Trim duplicates for bondtypes
umesh-timalsina Aug 17, 2022
5d600c1
Merge branch '4-gmso-xml-parsing' of https://github.com/mosdef-hub/fo…
daico007 Aug 18, 2022
4bce52b
conda install gmso>=0.9.0
daico007 Aug 18, 2022
23efaec
Merge branch 'main' into 4-gmso-xml-parsing
daico007 Aug 18, 2022
10850a1
Remove unnecessary dependencies
umesh-timalsina Aug 18, 2022
e7d51ee
WIP- Duplicates testing for every connected type
umesh-timalsina Aug 18, 2022
135bf73
Handle duplication logic for pairpotential types
umesh-timalsina Aug 18, 2022
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2 changes: 1 addition & 1 deletion forcefield_utilities/__init__.py
Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
from forcefield_utilities.xml_loader import FoyerFFs
from forcefield_utilities.xml_loader import FoyerFFs, GMSOFFs

__version__ = "0.1.2"
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