update IO classes to latest upstream pymatgen #141
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This is fantastic, thanks so much @rkingsbury.
The only reason for the duplication is that I was using the classes before your PR was merged in pymatgen. I think it would be best if we used the pymatgen input set and input set generator classes, since they are stable and merged now. Would you mind making that update? |
Codecov Report
@@ Coverage Diff @@
## main #141 +/- ##
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- Coverage 73.20% 73.14% -0.07%
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Files 50 49 -1
Lines 4270 4253 -17
Branches 674 672 -2
==========================================
- Hits 3126 3111 -15
+ Misses 975 973 -2
Partials 169 169
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Great, thank you! |
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Summary
This PR updates the contents of
src/atomate2/common/sets.py, which defines the interface forInputSetandInputGenerator, to match the latest pymatgen. Originally I believe this file was added toatomate2before that interface was finalized and merged.We could also remove this file and import the classes directly from pymatgen if desired; I thought there might be a specific desire to have a local copy in the
atomate2repo to facilitate rapid iteration or something.