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BoothGroup / Vayesta

A Python package for wave function-based quantum embedding
Apache License 2.0
32 stars 7 forks source link

Callback solver #161

Closed basilib closed 5 months ago

basilib commented 5 months ago

Allows the use of a user defined solver by passing a function to an embedding object. This allows the use of vayesta's post-solver functionality without writing a new solver class.

codecov[bot] commented 5 months ago

Codecov Report

Attention: Patch coverage is 0% with 128 lines in your changes are missing coverage. Please review.

Project coverage is 0.00%. Comparing base (2ff12e4) to head (755ea05).

Files Patch % Lines
vayesta/core/types/wf/rdm.py 0.00% 69 Missing :warning:
vayesta/solver/callback.py 0.00% 40 Missing :warning:
vayesta/ewf/fragment.py 0.00% 10 Missing :warning:
vayesta/ewf/ewf.py 0.00% 4 Missing :warning:
vayesta/solver/__init__.py 0.00% 3 Missing :warning:
vayesta/core/qemb/fragment.py 0.00% 1 Missing :warning:
vayesta/core/types/wf/__init__.py 0.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #161 +/- ## ======================================= Coverage 0.00% 0.00% ======================================= Files 154 156 +2 Lines 20672 20796 +124 ======================================= - Misses 20672 20796 +124 ```

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