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use the function itself instead of the decorated calcfunction #556

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merged 4 commits into from
Nov 9, 2023

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@superstar54 superstar54 commented Nov 9, 2023

fix #488 .
To avoid creating an aiida node every time we change the kpoints_distance, we use the function itself instead of the decorated calcfunction.

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@AndresOrtegaGuerrero AndresOrtegaGuerrero left a comment

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Nice i didnt know we could use it like that!

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codecov bot commented Nov 9, 2023

Codecov Report

Attention: 4 lines in your changes are missing coverage. Please review.

Comparison is base (772f1fd) 80.72% compared to head (7cd64ac) 80.73%.
Report is 4 commits behind head on main.

❗ Current head 7cd64ac differs from pull request most recent head ae36a4a. Consider uploading reports for the commit ae36a4a to get more accurate results

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #556   +/-   ##
=======================================
  Coverage   80.72%   80.73%           
=======================================
  Files          49       49           
  Lines        3414     3415    +1     
=======================================
+ Hits         2756     2757    +1     
  Misses        658      658           
Flag Coverage Δ
python-3.10 80.73% <97.93%> (+<0.01%) ⬆️
python-3.8 80.77% <97.93%> (+<0.01%) ⬆️
python-3.9 80.77% <97.93%> (+<0.01%) ⬆️

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Files Coverage Δ
src/aiidalab_qe/app/configuration/__init__.py 98.79% <100.00%> (ø)
src/aiidalab_qe/app/configuration/advanced.py 98.19% <100.00%> (ø)
src/aiidalab_qe/app/configuration/pseudos.py 88.98% <100.00%> (ø)
src/aiidalab_qe/app/result/summary_viewer.py 75.67% <100.00%> (+0.33%) ⬆️
src/aiidalab_qe/app/submission/__init__.py 81.06% <ø> (ø)
src/aiidalab_qe/plugins/bands/setting.py 100.00% <100.00%> (ø)
src/aiidalab_qe/plugins/pdos/setting.py 97.36% <100.00%> (ø)
tests/conftest.py 96.17% <100.00%> (ø)
tests/test_app.py 100.00% <100.00%> (ø)
tests/test_cli.py 100.00% <100.00%> (ø)
... and 6 more

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AiiDA keeps the original function in the process_class, so that it can call this function later in the run method.

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@unkcpz unkcpz left a comment

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I like the implementation.

@AndresOrtegaGuerrero Sorry, I didn't realize you mentioned this calcfunction call. This is really not necessary for the provenance.

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LGTM!

@unkcpz unkcpz merged commit c02c8b0 into main Nov 9, 2023
11 of 12 checks passed
@unkcpz unkcpz deleted the fix/488/avoid_kpoint_calculation branch November 9, 2023 12:33
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