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Read SMIRFF-enclosed FFs #371
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Codecov Report
@@ Coverage Diff @@
## master #371 +/- ##
==========================================
+ Coverage 76.93% 76.97% +0.04%
==========================================
Files 19 19
Lines 5414 5416 +2
==========================================
+ Hits 4165 4169 +4
+ Misses 1249 1247 -2
Continue to review full report at Codecov.
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Looks good, thank you! I've noticed a possible bug, but I might be missing something because your new test is passing. Feel free to merge when ready.
The only main suggestion I have is to update data/test_forcefields/README.md
to briefly describe the two new force field files. I think it'll help to keep track of the differences between the different files, which will probably become difficult to do without some notes in there.
@j-wags Are you sure we don't want to just get those tags converted? Long long ago we called them "SMIRFF" forcefields rather than "SMIRNOFF", but finally decided to change the name. However, the intention wasn't to maintain backwards compatibility, just to switch. |
My goal here is to have every FF from the |
@davidlmobley To clarify -- I want the toolkit to read
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Summary
In testing the ability to read all files from a release-candidate smirnoff99Frosst package, I found that ones with an enclosing XML
SMIRFF
tag (instead ofSMIRNOFF
) were unable to be read. This PR fixes that.