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ENH: Rework the CP2K basis set parser #282

Merged
merged 1 commit into from
Feb 4, 2022
Merged

ENH: Rework the CP2K basis set parser #282

merged 1 commit into from
Feb 4, 2022

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BvB93
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@BvB93 BvB93 commented Feb 4, 2022

This PR rewrites the CP2K basis set parser, introducing the following two enhancements:

  • Basis set aliases are now actually parsed and returned as distinct AtomBasisKey instances. In such case, a reference to parent is included via the new AtomBasisKey.alias field.
  • The relevant readCp2KBasis function is now roughly an order of magnitude faster.

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codecov bot commented Feb 4, 2022

Codecov Report

Merging #282 (7c38430) into master (5a8c947) will decrease coverage by 0.06%.
The diff coverage is 95.55%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #282      +/-   ##
==========================================
- Coverage   81.93%   81.87%   -0.07%     
==========================================
  Files          41       42       +1     
  Lines        2170     2190      +20     
  Branches      368      369       +1     
==========================================
+ Hits         1778     1793      +15     
- Misses        301      306       +5     
  Partials       91       91              
Impacted Files Coverage Δ
src/qmflows/parsers/_cp2k_basis_parser.py 94.87% <94.87%> (ø)
src/qmflows/common.py 94.87% <100.00%> (+0.13%) ⬆️
src/qmflows/parsers/cp2KParser.py 73.37% <100.00%> (-2.54%) ⬇️

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@BvB93 BvB93 merged commit 99befe1 into master Feb 4, 2022
@BvB93 BvB93 deleted the basis branch February 4, 2022 09:32
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