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
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add: merging of mol2 files w/ atom deletion & bond formation #273

Closed eljost closed 1 year ago

codecov[bot] commented 1 year ago

Codecov Report

Merging #273 (5998377) into master (3b8db75) will decrease coverage by 0.34%. Report is 4 commits behind head on master. The diff coverage is 9.90%.

:exclamation: Current head 5998377 differs from pull request most recent head 823e7b5. Consider uploading reports for the commit 823e7b5 to get more accurate results

Additional details and impacted files [![Impacted file tree graph](https://app.codecov.io/gh/eljost/pysisyphus/pull/273/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://app.codecov.io/gh/eljost/pysisyphus/pull/273?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 #273 +/- ## ========================================== - Coverage 61.97% 61.64% -0.34% ========================================== Files 281 282 +1 Lines 29219 29394 +175 ========================================== + Hits 18108 18119 +11 - Misses 11111 11275 +164 ``` | [Flag](https://app.codecov.io/gh/eljost/pysisyphus/pull/273/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/eljost/pysisyphus/pull/273/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer) | `61.64% <9.90%> (-0.34%)` | :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. | [Files](https://app.codecov.io/gh/eljost/pysisyphus/pull/273?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer) | Coverage Δ | | |---|---|---| | [pysisyphus/calculators/HardSphere.py](https://app.codecov.io/gh/eljost/pysisyphus/pull/273?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9jYWxjdWxhdG9ycy9IYXJkU3BoZXJlLnB5) | `100.00% <100.00%> (ø)` | | | [pysisyphus/helpers\_pure.py](https://app.codecov.io/gh/eljost/pysisyphus/pull/273?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9oZWxwZXJzX3B1cmUucHk=) | `68.65% <100.00%> (ø)` | | | [pysisyphus/io/mol2.py](https://app.codecov.io/gh/eljost/pysisyphus/pull/273?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9pby9tb2wyLnB5) | `89.36% <61.53%> (+1.26%)` | :arrow_up: | | [pysisyphus/drivers/merge.py](https://app.codecov.io/gh/eljost/pysisyphus/pull/273?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9kcml2ZXJzL21lcmdlLnB5) | `13.33% <31.81%> (+2.16%)` | :arrow_up: | | [pysisyphus/drivers/precon\_pos\_rot.py](https://app.codecov.io/gh/eljost/pysisyphus/pull/273?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9kcml2ZXJzL3ByZWNvbl9wb3Nfcm90LnB5) | `91.08% <7.14%> (-6.88%)` | :arrow_down: | | [pysisyphus/drivers/merge\_mol2.py](https://app.codecov.io/gh/eljost/pysisyphus/pull/273?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Johannes+Steinmetzer#diff-cHlzaXN5cGh1cy9kcml2ZXJzL21lcmdlX21vbDIucHk=) | `0.00% <0.00%> (ø)` | |