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eljost / pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
GNU General Public License v3.0
95 stars 33 forks source link

Dftb3ob #227

Closed eljost closed 1 year ago

lgtm-com[bot] commented 1 year ago

This pull request introduces 1 alert when merging af1d75b41848e4643cd0cd3c48806c882e8b5d06 into dc999130d5a0058d78ec9c19090d92656e385606 - view on LGTM.com

new alerts:

codecov-commenter commented 1 year ago

Codecov Report

Merging #227 (fd9eb2d) into master (dc99913) will decrease coverage by 0.18%. The diff coverage is 18.66%.

Additional details and impacted files [![Impacted file tree graph](https://codecov.io/gh/eljost/pysisyphus/pull/227/graphs/tree.svg?width=650&height=150&src=pr&token=BerlP3MMFW&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer)](https://codecov.io/gh/eljost/pysisyphus/pull/227?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer) ```diff @@ Coverage Diff @@ ## master #227 +/- ## ========================================== - Coverage 64.84% 64.66% -0.19% ========================================== Files 252 252 Lines 24907 24951 +44 ========================================== - Hits 16152 16135 -17 - Misses 8755 8816 +61 ``` | Flag | Coverage Δ | | |---|---|---| | unittests | `64.66% <18.66%> (-0.19%)` | :arrow_down: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#carryforward-flags-in-the-pull-request-comment) to find out more. | [Impacted Files](https://codecov.io/gh/eljost/pysisyphus/pull/227?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer) | Coverage Δ | | |---|---|---| | [pysisyphus/tests/test\_calculators.py](https://codecov.io/gh/eljost/pysisyphus/pull/227/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy90ZXN0cy90ZXN0X2NhbGN1bGF0b3JzLnB5) | `0.00% <ø> (ø)` | | | [pysisyphus/calculators/DFTBp.py](https://codecov.io/gh/eljost/pysisyphus/pull/227/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9jYWxjdWxhdG9ycy9ERlRCcC5weQ==) | `17.14% <12.50%> (-0.12%)` | :arrow_down: | | [pysisyphus/calculators/OpenMolcas.py](https://codecov.io/gh/eljost/pysisyphus/pull/227/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9jYWxjdWxhdG9ycy9PcGVuTW9sY2FzLnB5) | `19.86% <19.40%> (-0.31%)` | :arrow_down: | | [pysisyphus/intcoords/exceptions.py](https://codecov.io/gh/eljost/pysisyphus/pull/227/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9pbnRjb29yZHMvZXhjZXB0aW9ucy5weQ==) | `81.81% <0.00%> (-9.10%)` | :arrow_down: | | [pysisyphus/cos/GrowingString.py](https://codecov.io/gh/eljost/pysisyphus/pull/227/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9jb3MvR3Jvd2luZ1N0cmluZy5weQ==) | `87.64% <0.00%> (-6.75%)` | :arrow_down: | | [pysisyphus/irc/GonzalezSchlegel.py](https://codecov.io/gh/eljost/pysisyphus/pull/227/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9pcmMvR29uemFsZXpTY2hsZWdlbC5weQ==) | `76.78% <0.00%> (-0.90%)` | :arrow_down: | | [pysisyphus/intcoords/update.py](https://codecov.io/gh/eljost/pysisyphus/pull/227/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9pbnRjb29yZHMvdXBkYXRlLnB5) | `96.63% <0.00%> (-0.85%)` | :arrow_down: | | [pysisyphus/Geometry.py](https://codecov.io/gh/eljost/pysisyphus/pull/227/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9HZW9tZXRyeS5weQ==) | `83.26% <0.00%> (-0.42%)` | :arrow_down: |
lgtm-com[bot] commented 1 year ago

This pull request introduces 1 alert when merging 7c947f5b96ed692e4b13c888e9e0ba468d2c7f74 into dc999130d5a0058d78ec9c19090d92656e385606 - view on LGTM.com

new alerts: