JuDFTteam / aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
https://aiida-fleur.readthedocs.io
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✨ NEW: Add `FleurHubbard1WorkChain` #162

Open janssenhenning opened 2 years ago

janssenhenning commented 2 years ago

Add Workchain for performing Hubbard 1 calculations

codecov[bot] commented 2 years ago

Codecov Report

Base: 77.00% // Head: 76.22% // Decreases project coverage by -0.77% :warning:

Coverage data is based on head (9426197) compared to base (526248c). Patch coverage: 27.61% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## develop #162 +/- ## =========================================== - Coverage 77.00% 76.22% -0.78% =========================================== Files 119 120 +1 Lines 14808 15042 +234 =========================================== + Hits 11403 11466 +63 - Misses 3405 3576 +171 ``` | [Impacted Files](https://codecov.io/gh/JuDFTteam/aiida-fleur/pull/162?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuDFTteam) | Coverage Δ | | |---|---|---| | [aiida\_fleur/workflows/hubbard1.py](https://codecov.io/gh/JuDFTteam/aiida-fleur/pull/162/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuDFTteam#diff-YWlpZGFfZmxldXIvd29ya2Zsb3dzL2h1YmJhcmQxLnB5) | `17.70% <17.70%> (ø)` | | | [aiida\_fleur/workflows/scf.py](https://codecov.io/gh/JuDFTteam/aiida-fleur/pull/162/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuDFTteam#diff-YWlpZGFfZmxldXIvd29ya2Zsb3dzL3NjZi5weQ==) | `72.29% <60.00%> (-0.67%)` | :arrow_down: | | [aiida\_fleur/calculation/fleur.py](https://codecov.io/gh/JuDFTteam/aiida-fleur/pull/162/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuDFTteam#diff-YWlpZGFfZmxldXIvY2FsY3VsYXRpb24vZmxldXIucHk=) | `71.82% <75.00%> (-0.05%)` | :arrow_down: | | [tests/test\_entrypoints.py](https://codecov.io/gh/JuDFTteam/aiida-fleur/pull/162/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuDFTteam#diff-dGVzdHMvdGVzdF9lbnRyeXBvaW50cy5weQ==) | `100.00% <100.00%> (ø)` | | | [tests/test\_workflows\_builder\_init.py](https://codecov.io/gh/JuDFTteam/aiida-fleur/pull/162/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuDFTteam#diff-dGVzdHMvdGVzdF93b3JrZmxvd3NfYnVpbGRlcl9pbml0LnB5) | `100.00% <100.00%> (ø)` | | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuDFTteam). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuDFTteam)

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