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support pyscf #112

Merged
merged 6 commits into from
Jan 11, 2025
Merged

support pyscf #112

merged 6 commits into from
Jan 11, 2025

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mcocdawc
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@mcocdawc mcocdawc commented Jan 10, 2025

this PR supports the conversion to/from pyscf Molecules. pyscf.gto.Mole

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codecov bot commented Jan 10, 2025

Codecov Report

Attention: Patch coverage is 0% with 12 lines in your changes missing coverage. Please review.

Project coverage is 0.00%. Comparing base (521240f) to head (6855a86).
Report is 2 commits behind head on master.

Files with missing lines Patch % Lines
...oord/_cartesian_coordinates/_cartesian_class_io.py 0.00% 9 Missing ⚠️
src/chemcoord/__init__.py 0.00% 3 Missing ⚠️
Additional details and impacted files
@@          Coverage Diff           @@
##           master    #112   +/-   ##
======================================
  Coverage    0.00%   0.00%           
======================================
  Files          27      29    +2     
  Lines        2787    2783    -4     
======================================
+ Misses       2787    2783    -4     

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@mcocdawc mcocdawc merged commit 9165c76 into master Jan 11, 2025
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@mcocdawc mcocdawc deleted the support_pyscf branch January 11, 2025 21:59
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