Migrate LOBSTER schemas from atomate2#1296
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esoteric-ephemera wants to merge 6 commits intodevelopfrom
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Migrate LOBSTER schemas from atomate2#1296esoteric-ephemera wants to merge 6 commits intodevelopfrom
esoteric-ephemera wants to merge 6 commits intodevelopfrom
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## develop #1296 +/- ##
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- Coverage 86.02% 85.37% -0.65%
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Files 229 230 +1
Lines 17908 18254 +346
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+ Hits 15405 15585 +180
- Misses 2503 2669 +166 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Hi @esoteric-ephemera , I will make some changes if needed on this branch, one thing I could see is we need to read CONTCAR as we do in atomate2. currently POSCAR is being read here. |
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Had previously started this without opening a PR - resuming the migration here to allow for edits from @naik-aakash and @JaGeo as needed for a related crystal toolkit PR
Migrates + updates the schemas used in atomate2 for LOBSTER calcs. Removes ijson dependence in favor of JSON lines files + orjson. Should probably be parquet in the long run to make it more efficient