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ENH: Add the generic basis and potential keys for CP2K #280

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merged 5 commits into from
Jan 21, 2022
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@BvB93 BvB93 commented Jan 20, 2022

Xref SCM-NV/nano-qmflows#343

This PR adds the basis and potential generic keys for CP2K, which are, respectively, used for specifying the type of basis set and pseudo-potential.

Examples

from qmflows import Settings

s = Settings()
s.basis = "DZVP-MOLOPT-SR-GTH"
s.potential = "GTH-PBE"
s.specific.cp2k.force_eval.dft.basis_set_file_name = "BASIS_MOLOPT"
s.specific.cp2k.force_eval.dft.potential_file_name = "GTH_POTENTIALS"

@BvB93 BvB93 changed the title ENH: Add the generic basis and potential keys for CP2K ENH: Add the generic basis and potential keys for CP2K Jan 20, 2022
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codecov bot commented Jan 20, 2022

Codecov Report

Merging #280 (bced01b) into master (f0f420e) will increase coverage by 0.06%.
The diff coverage is 91.66%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #280      +/-   ##
==========================================
+ Coverage   82.05%   82.11%   +0.06%     
==========================================
  Files          41       41              
  Lines        2134     2142       +8     
  Branches      353      359       +6     
==========================================
+ Hits         1751     1759       +8     
  Misses        299      299              
  Partials       84       84              
Impacted Files Coverage Δ
src/qmflows/packages/cp2k_package.py 92.68% <90.24%> (+1.01%) ⬆️
src/qmflows/packages/cp2k_mm.py 85.36% <92.85%> (ø)
src/qmflows/test_utils.py 100.00% <100.00%> (ø)

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@BvB93 BvB93 force-pushed the cp2k_job branch 5 times, most recently from 2cc9139 to 440475d Compare January 21, 2022 11:11
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