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Remove atomate dependence from emmet-cli / charge density analysis improvements #1060

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@esoteric-ephemera esoteric-ephemera commented Jul 23, 2024

Fully removes the atomate dependence from emmet-cli. VaspDrone has been replaced with TaskDoc.from_directory, and the VaspCalcDb has been replaced with a TaskStore object that repurposes only its core internals.

Also adds ability to parse existing bader / ddec6 charge density analysis files during TaskDoc creation / CLI parsing. Should save some time if these are precomputed and stored.

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codecov-commenter commented Jul 23, 2024

Codecov Report

Attention: Patch coverage is 50.00000% with 5 lines in your changes missing coverage. Please review.

Project coverage is 89.98%. Comparing base (d748a2d) to head (b10de45).
Report is 1 commits behind head on main.

Files Patch % Lines
emmet-core/emmet/core/vasp/calculation.py 50.00% 5 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1060      +/-   ##
==========================================
- Coverage   90.00%   89.98%   -0.03%     
==========================================
  Files         143      143              
  Lines       13438    13445       +7     
==========================================
+ Hits        12095    12098       +3     
- Misses       1343     1347       +4     

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@esoteric-ephemera esoteric-ephemera changed the title Remove atomate dependence from emmet-cli Remove atomate dependence from emmet-cli / charge density analysis improvements Aug 20, 2024
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