JaGeo / LobsterPy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
https://jageo.github.io/LobsterPy/
BSD 3-Clause "New" or "Revised" License
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Analysis extend + adapt to latest changes in LobterEnv #233

Closed naik-aakash closed 6 months ago

naik-aakash commented 6 months ago

Closes #220

Changes

  1. Adapt Anaylsis class to work with pymatgen objects
  2. Change arg names of LobsterEnv usage to match breaking change
naik-aakash commented 6 months ago

Hi @JaGeo , What do you think about this changes?

Open question

Do we want to provide on MP website calc quality description text summary as well? If yes , then I will also adapt that method to work with pymatgen objects

I think only thing left to do would be writing a builder once we get some feedback that MP people are able to parse data using our schema.

JaGeo commented 6 months ago

@naik-aakash yeah, I think having that option would be good!

naik-aakash commented 6 months ago

Hi @JaGeo , this PR is could be merged, if no further comments on it 😃

codecov[bot] commented 6 months ago

Codecov Report

Attention: Patch coverage is 96.00000% with 3 lines in your changes are missing coverage. Please review.

Project coverage is 97.47%. Comparing base (c984ab9) to head (dc0af38).

Files Patch % Lines
lobsterpy/cohp/analyze.py 95.94% 3 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #233 +/- ## ======================================= Coverage 97.47% 97.47% ======================================= Files 11 11 Lines 2807 2848 +41 ======================================= + Hits 2736 2776 +40 - Misses 71 72 +1 ```

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JaGeo commented 6 months ago

@naik-aakash any chance to increase coverage even further? Otherwise, I will merge

naik-aakash commented 6 months ago

@naik-aakash any chance to increase coverage even further? Otherwise, I will merge

On it, just a sec

naik-aakash commented 6 months ago

@naik-aakash any chance to increase coverage even further? Otherwise, I will merge

On it, just a sec

I think this should be it 😄

JaGeo commented 6 months ago

Thank you, @naik-aakash !