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Refactor Python API#137

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awvwgk merged 2 commits intodftd4:mainfrom
awvwgk:python-refactor
Nov 22, 2021
Merged

Refactor Python API#137
awvwgk merged 2 commits intodftd4:mainfrom
awvwgk:python-refactor

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@awvwgk awvwgk commented Nov 20, 2021

  • make error handling cleaner by using functools
  • error out if both a method and parameters are provided to damping function constructor

@awvwgk awvwgk added the Python Affects the Python side of this project label Nov 20, 2021
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lgtm-com bot commented Nov 20, 2021

This pull request introduces 1 alert when merging 89bbb17 into 982bb90 - view on LGTM.com

new alerts:

  • 1 for 'import *' may pollute namespace

- make error handling cleaner by using functools
- error out if both a method and parameters are provided to damping
  function constructor
- make examples in documentation
- add method to return all damping parameters
- support tomli library as TOML reader
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codecov bot commented Nov 21, 2021

Codecov Report

Merging #137 (8926c6e) into main (982bb90) will decrease coverage by 0.04%.
The diff coverage is 90.09%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #137      +/-   ##
==========================================
- Coverage   59.08%   59.04%   -0.05%     
==========================================
  Files          42       42              
  Lines        2977     3008      +31     
  Branches     1016     1016              
==========================================
+ Hits         1759     1776      +17     
- Misses        640      654      +14     
  Partials      578      578              
Impacted Files Coverage Δ
python/dftd4/ase.py 76.00% <ø> (ø)
python/dftd4/test_qcschema.py 93.05% <ø> (ø)
python/dftd4/parameters.py 72.72% <70.27%> (-5.66%) ⬇️
python/dftd4/interface.py 96.87% <100.00%> (-0.04%) ⬇️
python/dftd4/library.py 87.93% <100.00%> (ø)
python/dftd4/qcschema.py 96.49% <100.00%> (ø)
python/dftd4/test_interface.py 100.00% <100.00%> (ø)
python/dftd4/test_library.py 100.00% <100.00%> (ø)
python/dftd4/test_parameters.py 100.00% <100.00%> (ø)
... and 1 more

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@awvwgk awvwgk marked this pull request as ready for review November 21, 2021 13:44
@awvwgk awvwgk merged commit 54b922b into dftd4:main Nov 22, 2021
@awvwgk awvwgk deleted the python-refactor branch November 22, 2021 12:56
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