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BoothGroup / ebcc

Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.
https://boothgroup.github.io/ebcc/
MIT License
11 stars 2 forks source link

Frozen natural orbitals #53

Closed obackhouse closed 6 months ago

obackhouse commented 6 months ago

Adds:

FNO-UCCSD tests are disabled until https://github.com/pyscf/pyscf/issues/2096 is resolved

codecov[bot] commented 6 months ago

Codecov Report

Attention: Patch coverage is 54.00000% with 23 lines in your changes are missing coverage. Please review.

Project coverage is 98.93%. Comparing base (6662eee) to head (d21a8b7). Report is 7 commits behind head on master.

Files Patch % Lines
ebcc/space.py 54.00% 20 Missing and 3 partials :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #53 +/- ## ========================================== + Coverage 98.90% 98.93% +0.03% ========================================== Files 75 80 +5 Lines 112576 112590 +14 Branches 848 829 -19 ========================================== + Hits 111343 111396 +53 + Misses 1095 1053 -42 - Partials 138 141 +3 ```

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