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

Modify XML parsing order of general forcefield #488

Closed daico007 closed 2 years ago

daico007 commented 2 years ago

PR Summary:

Add validation step to perform XML conversion only if foyer XML is provided (else load directly by gmso).

PR Checklist

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

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts when merging d2556f8830b46ed095afbde2ff1beb96b1cedd28 into 60a738da43fbb18c7207821662688361a1e6017d - view on LGTM.com

new alerts:

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

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts when merging 4614ac19e0c300d2839b97cb09157f02b0469a05 into ab1d755a9cee1754773506a9b991a61c0bbf2d95 - view on LGTM.com

new alerts:

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

codecov[bot] commented 2 years ago

Codecov Report

Merging #488 (11c144c) into master (11c144c) will not change coverage. The diff coverage is n/a.

:exclamation: Current head 11c144c differs from pull request most recent head d671664. Consider uploading reports for the commit d671664 to get more accurate results

@@           Coverage Diff           @@
##           master     #488   +/-   ##
=======================================
  Coverage   73.63%   73.63%           
=======================================
  Files          17       17           
  Lines        1866     1866           
=======================================
  Hits         1374     1374           
  Misses        492      492

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts when merging d1a96c0ef321e8893f13a25fca70281ec328b131 into ab1d755a9cee1754773506a9b991a61c0bbf2d95 - view on LGTM.com

new alerts:

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

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts when merging e35e444058545f028fec9adb97fb3bbd29542142 into ab1d755a9cee1754773506a9b991a61c0bbf2d95 - view on LGTM.com

new alerts:

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

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts when merging ec171c8bc390df9dfcf0ef9f47a72174a8a96342 into ab1d755a9cee1754773506a9b991a61c0bbf2d95 - view on LGTM.com

new alerts:

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

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts when merging 8ee6f5f611d1e3fd68fc933d759e8016313dfe25 into c5802ba3dca63c310a309c6b74e5705e4f7ae83b - view on LGTM.com

new alerts:

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

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts when merging b1f0271a3ee2b2d7919d07883d12b419f046fee0 into 11c144c17848f7d14d96d4e7387af840b54b572e - view on LGTM.com

new alerts:

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

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts when merging d671664a81890d42d2b781dad3aa67cf5982157e into 11c144c17848f7d14d96d4e7387af840b54b572e - view on LGTM.com

new alerts:

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