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Increase robustness of MP settings #2123
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #2123 +/- ##
==========================================
+ Coverage 99.09% 99.16% +0.06%
==========================================
Files 81 81
Lines 3323 3340 +17
==========================================
+ Hits 3293 3312 +19
+ Misses 30 28 -2 ☔ View full report in Codecov by Sentry. |
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Summary of Changes
This PR overhauls how MP settings are implemented in quacc. Instead of importing from pymatgen, we now import directly from atomate2. This ensures that we are always operating with MP-compatible settings and is much more robust. This PR has a few breaking changes:
Vasp
calculator no longer takespmg_input_set
as a keyword argumentChecklist
main
.Notes