mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields

https://foyer.mosdef.org

MIT License

117 stars 76 forks source link

drop general forcefield #512

Closed daico007 closed 1 year ago

daico007 commented 1 year ago

PR Summary:

With the new GMSO-centric workflow (foyer will be used purely for atomtyping), it has been decided that general_forcefield is no longer needed. This PR removed the general_forcefield and its related tests.

PR Checklist

[ ] Includes appropriate unit test(s)
[ ] Appropriate docstring(s) are added/updated
[ ] Code is (approximately) PEP8 compliant
[ ] Issue(s) raised/addressed?

codecov[bot] commented 1 year ago

Codecov Report

Merging #512 (3c8d4c6) into main (999894b) will decrease coverage by 2.83%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##             main     #512      +/-   ##
==========================================
- Coverage   73.68%   70.84%   -2.84%     
==========================================
  Files          17       16       -1     
  Lines        1919     1650     -269     
==========================================
- Hits         1414     1169     -245     
+ Misses        505      481      -24

lgtm-com[bot] commented 1 year ago

This pull request fixes 2 alerts when merging cea455ab896e961102e342ba31fc5132faf4b053 into 999894b2b5afb2eb96c3f8eac2be7595b7b4fd69 - view on LGTM.com

fixed alerts:

1 for Except block handles 'BaseException'
1 for Unused import

CalCraven commented 1 year ago

Is there anything in the Foyer docs about general_forcefield?

daico007 commented 1 year ago

I don't think we added any docs for the general_forcefield (we should have), but I guess it mean less thing to clean up now

lgtm-com[bot] commented 1 year ago

This pull request fixes 2 alerts when merging fc509e25db784e4254c1ac4abeb053eb459a29a5 into 999894b2b5afb2eb96c3f8eac2be7595b7b4fd69 - view on LGTM.com

fixed alerts:

1 for Except block handles 'BaseException'
1 for Unused import

daico007 commented 1 year ago

now also update the atomclass in the oplsaa.xml (since this https://github.com/mosdef-hub/foyer/pull/474 is closed)

lgtm-com[bot] commented 1 year ago

This pull request fixes 2 alerts when merging a65c4073024a4bbe10e2e2f94e0fc88ac0af7550 into 999894b2b5afb2eb96c3f8eac2be7595b7b4fd69 - view on LGTM.com

fixed alerts:

1 for Except block handles 'BaseException'
1 for Unused import

lgtm-com[bot] commented 1 year ago

This pull request fixes 2 alerts when merging 9006ee387f00694085490d3a4505f651906b757b into 999894b2b5afb2eb96c3f8eac2be7595b7b4fd69 - view on LGTM.com

fixed alerts:

1 for Except block handles 'BaseException'
1 for Unused import

lgtm-com[bot] commented 1 year ago

This pull request fixes 2 alerts when merging 3c8d4c638b63aa22566a0632cffbdb2f880e3d9e into 999894b2b5afb2eb96c3f8eac2be7595b7b4fd69 - view on LGTM.com

fixed alerts:

1 for Except block handles 'BaseException'
1 for Unused import