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ENH: Add support for parsing CP2K basis sets consisting of multiple exponent sets #291

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merged 2 commits into from
Mar 24, 2022

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BvB93
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@BvB93 BvB93 commented Mar 24, 2022

Relevant for, e.g., the CP2K BASIS_ADMM_MOLOPT basis set.

Note that, by default, this option is still disabled unless allow_multiple_exponents=True is used.

Examples

A Li basis set consiting of two exponent sets:

Li cFIT4
 2
 1 0 0 1 1
        0.03262984     1.00000000
 1 0 0 3 2
        0.52140146     0.20867571    -0.97593987
        1.87732160     0.83154821     0.14303820
        7.13651609     0.51476395     0.16456434

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codecov bot commented Mar 24, 2022

Codecov Report

Merging #291 (15e4610) into master (47f3df0) will decrease coverage by 0.00%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #291      +/-   ##
==========================================
- Coverage   81.54%   81.53%   -0.01%     
==========================================
  Files          42       42              
  Lines        2259     2258       -1     
  Branches      376      377       +1     
==========================================
- Hits         1842     1841       -1     
  Misses        317      317              
  Partials      100      100              
Impacted Files Coverage Δ
src/qmflows/common.py 94.87% <100.00%> (+0.13%) ⬆️
src/qmflows/parsers/_cp2k_basis_parser.py 98.00% <100.00%> (-0.08%) ⬇️

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