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Refactors solver/__init__.py #141

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merged 53 commits into from
Aug 21, 2024
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@maxnus maxnus commented Sep 23, 2023

Fixing cluster dump examples (#138), making all solver strings case-sensitive, and hopefully not breaking anything...

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codecov bot commented Sep 23, 2023

Codecov Report

Patch coverage: 69.76% and project coverage change: -0.02% ⚠️

Comparison is base (29b945b) 71.53% compared to head (02df0f0) 71.51%.

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #141      +/-   ##
==========================================
- Coverage   71.53%   71.51%   -0.02%     
==========================================
  Files         152      152              
  Lines       20159    20130      -29     
  Branches     3343     3327      -16     
==========================================
- Hits        14420    14396      -24     
+ Misses       4906     4902       -4     
+ Partials      833      832       -1     
Files Changed Coverage Δ
vayesta/solver/__init__.py 74.57% <66.66%> (-2.70%) ⬇️
vayesta/core/qemb/fragment.py 76.29% <100.00%> (ø)
vayesta/core/qemb/qemb.py 73.83% <100.00%> (ø)
vayesta/edmet/edmet.py 78.46% <100.00%> (ø)
vayesta/edmet/fragment.py 65.01% <100.00%> (ø)

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@maxnus maxnus requested a review from ghb24 October 4, 2023 18:29
basilib and others added 26 commits April 22, 2024 23:25
Allow calculating the democratically partitioned RDMs and energy when using MPI
Set fragment converged property from callback results
Callback solver with density fitting example
Add support for directories in cluster mol output
@basilib basilib merged commit 0df8a9e into BoothGroup:master Aug 21, 2024
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3 participants