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Update 2D PBC ref values for finite bath #115

Merged
merged 1 commit into from
Jul 11, 2023
Merged

Update 2D PBC ref values for finite bath #115

merged 1 commit into from
Jul 11, 2023

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basilib
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@basilib basilib commented Jul 11, 2023

This updates the hard coded energy values for EWF calculations with a truncated bath to maintain compatibility with the latest version of pyscf (2.3).

It would be possible to also support older versions but I don't think that will be sustainable in the long run.

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Codecov Report

Patch and project coverage have no change.

Comparison is base (bacf8d4) 0.00% compared to head (593a595) 0.00%.

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Additional details and impacted files
@@          Coverage Diff           @@
##           master    #115   +/-   ##
======================================
  Coverage    0.00%   0.00%           
======================================
  Files         138     138           
  Lines       18337   18372   +35     
======================================
- Misses      18337   18372   +35     
Impacted Files Coverage Δ
vayesta/__init__.py 0.00% <0.00%> (ø)
vayesta/core/qemb/fragment.py 0.00% <0.00%> (ø)
vayesta/core/qemb/qemb.py 0.00% <ø> (ø)
vayesta/ewf/fragment.py 0.00% <0.00%> (ø)
vayesta/solver/ccsd.py 0.00% <0.00%> (ø)
vayesta/solver/fci.py 0.00% <0.00%> (ø)
vayesta/solver/solver.py 0.00% <0.00%> (ø)

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@basilib basilib merged commit 1d2b8e3 into master Jul 11, 2023
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@basilib basilib deleted the fix_pbc_tests branch July 13, 2023 15:11
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2 participants