Feature/update_notebook #21
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@stkroe Should not be merged, yet. CI is failing. Dftplus throws an |
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Thank you @galjos to mention it. I saw that the checks failed. |
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## dev #21 +/- ##
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Coverage 82.56% 82.56%
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Files 19 19
Lines 1044 1044
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Hits 862 862
Misses 182 182
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
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wflis on PyPI and cleaned dftbplus calc notebook.If issue libAtoms/workflow#315 gets resolved in wfl, rdkit dependency of this project can be deleted.