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Workflow for linear molecules#59

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sgoodlett wants to merge 2 commits intoNASymmetry:mainfrom
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Workflow for linear molecules#59
sgoodlett wants to merge 2 commits intoNASymmetry:mainfrom
sgoodlett:sgoodlett

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@sgoodlett
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@sgoodlett sgoodlett commented Jun 18, 2025

The goal of the PR is to complete the SALC workflow for linear molecules.

  • Symtext
  • Internal coordinates
  • Cartesian coordinates
  • Spherical harmonics
  • ProjectionOp

Addresses:
#35

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codecov bot commented Jun 18, 2025

Codecov Report

Attention: Patch coverage is 44.82759% with 16 lines in your changes missing coverage. Please review.

Files with missing lines Patch % Lines
molsym/symtext/symtext.py 21.42% 11 Missing ⚠️
molsym/symtext/symtext_helper.py 0.00% 3 Missing ⚠️
molsym/symtext/general_irrep_mats.py 0.00% 2 Missing ⚠️
Flag Coverage Δ
unittests 79.97% <44.82%> (+0.86%) ⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Files with missing lines Coverage Δ
molsym/pgdetect/flowchart.py 97.82% <100.00%> (+0.09%) ⬆️
molsym/salcs/projection_op.py 75.28% <100.00%> (+37.78%) ⬆️
molsym/symtext/general_irrep_mats.py 90.45% <0.00%> (ø)
molsym/symtext/symtext_helper.py 78.46% <0.00%> (-2.50%) ⬇️
molsym/symtext/symtext.py 66.46% <21.42%> (-4.40%) ⬇️
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Linearize: SALCs Linearize: Symtext Symtext and SALC workflows incomplete for linear molecules MolSym fails to create SymText for O2

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