uw-ipd / tmol

TMol
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Ref Energy Term #272

Closed jflat06 closed 11 months ago

jflat06 commented 1 year ago

This implements the ref energy term in pure python with the beta_nov16 weights (weights are defined in the DB).

codecov[bot] commented 11 months ago

Codecov Report

Attention: 1 lines in your changes are missing coverage. Please review.

Comparison is base (b8940ef) 95.13% compared to head (6bf3f68) 95.06%. Report is 2 commits behind head on master.

:exclamation: Current head 6bf3f68 differs from pull request most recent head 8acfdbe. Consider uploading reports for the commit 8acfdbe to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #272 +/- ## ========================================== - Coverage 95.13% 95.06% -0.07% ========================================== Files 340 340 Lines 21546 21276 -270 ========================================== - Hits 20497 20226 -271 - Misses 1049 1050 +1 ``` | [Flag](https://app.codecov.io/gh/uw-ipd/tmol/pull/272/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | Coverage Δ | | |---|---|---| | [_shrug_Testing_CPU](https://app.codecov.io/gh/uw-ipd/tmol/pull/272/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | `89.87% <99.40%> (-0.13%)` | :arrow_down: | | [_shrug_Testing_CPU_w_o_jit](https://app.codecov.io/gh/uw-ipd/tmol/pull/272/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | `91.72% <99.40%> (-0.10%)` | :arrow_down: | | [_shrug_Testing_CUDA](https://app.codecov.io/gh/uw-ipd/tmol/pull/272/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | `92.37% <99.40%> (-0.11%)` | :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=uw-ipd#carryforward-flags-in-the-pull-request-comment) to find out more. | [Files](https://app.codecov.io/gh/uw-ipd/tmol/pull/272?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | Coverage Δ | | |---|---|---| | [tmol/database/scoring/\_\_init\_\_.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/272?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9kYXRhYmFzZS9zY29yaW5nL19faW5pdF9fLnB5) | `100.00% <100.00%> (ø)` | | | [tmol/database/scoring/ref.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/272?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9kYXRhYmFzZS9zY29yaW5nL3JlZi5weQ==) | `100.00% <100.00%> (ø)` | | | [tmol/score/ref/ref\_whole\_pose\_module.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/272?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9zY29yZS9yZWYvcmVmX3dob2xlX3Bvc2VfbW9kdWxlLnB5) | `100.00% <100.00%> (ø)` | | | [tmol/score/score\_types.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/272?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9zY29yZS9zY29yZV90eXBlcy5weQ==) | `100.00% <100.00%> (ø)` | | | [tmol/score/terms/ref\_creator.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/272?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9zY29yZS90ZXJtcy9yZWZfY3JlYXRvci5weQ==) | `100.00% <100.00%> (ø)` | | | [tmol/tests/score/ref/test\_ref\_energy\_term.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/272?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC90ZXN0cy9zY29yZS9yZWYvdGVzdF9yZWZfZW5lcmd5X3Rlcm0ucHk=) | `100.00% <100.00%> (ø)` | | | [tmol/tests/score/test\_score\_function\_benchmarks.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/272?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC90ZXN0cy9zY29yZS90ZXN0X3Njb3JlX2Z1bmN0aW9uX2JlbmNobWFya3MucHk=) | `86.17% <100.00%> (ø)` | | | [tmol/score/ref/ref\_energy\_term.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/272?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9zY29yZS9yZWYvcmVmX2VuZXJneV90ZXJtLnB5) | `97.43% <97.43%> (ø)` | | ... and [11 files with indirect coverage changes](https://app.codecov.io/gh/uw-ipd/tmol/pull/272/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd)

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