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Collapsing combining of Forcefield when loading from multiple files #442
Collapsing combining of Forcefield when loading from multiple files #442
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Codecov Report
@@ Coverage Diff @@
## master #442 +/- ##
==========================================
+ Coverage 73.84% 73.88% +0.04%
==========================================
Files 17 17
Lines 1839 1842 +3
==========================================
+ Hits 1358 1361 +3
Misses 481 481 |
…tiple_combining_rules
…tiple_combining_rules
…tiple_combining_rules
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LGTM, i think this will lead to foyer 0.10.0 in my opinion. Since we are making a pretty big change to the foyer apply argument, this will be a breaking change.
for more information, see https://pre-commit.ci
…tiple_combining_rules
…7/foyer into multiple_combining_rules
…tiple_combining_rules
PR Summary:
Relate to #440 and #441. Enforcing that combined forcefield (loaded from multiple files) must have the same combining rule. Then collapse the combining rule to a single string (fix the bug found in #440). Also, remove the
combining_rule
option in theapply
step.PR Checklist