uw-ipd / tmol

TMol
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Aleaverfay/minimize pose stack #245

Closed aleaverfay closed 2 years ago

aleaverfay commented 2 years ago

Initial movement toward pose minimization. Not ready for prime time.

1) construct a PoseStack from sequence 2) perform cartesian minimization on a PoseStack using a ScoreFunction

Right now, I just want to see what the unit tests / code coverage looks like

codecov[bot] commented 2 years ago

Codecov Report

Base: 93.94% // Head: 94.18% // Increases project coverage by +0.23% :tada:

Coverage data is based on head (da07c80) compared to base (ba9a87a). Patch coverage: 97.84% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #245 +/- ## ========================================== + Coverage 93.94% 94.18% +0.23% ========================================== Files 293 301 +8 Lines 17528 18471 +943 ========================================== + Hits 16467 17397 +930 - Misses 1061 1074 +13 ``` | Flag | Coverage Δ | | |---|---|---| | _shrug_Testing_CPU | `88.56% <94.18%> (+0.26%)` | :arrow_up: | | _shrug_Testing_CPU_w_o_jit | `90.40% <94.18%> (+0.16%)` | :arrow_up: | | _shrug_Testing_CUDA | `91.40% <97.84%> (+0.39%)` | :arrow_up: | 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. | [Impacted Files](https://codecov.io/gh/uw-ipd/tmol/pull/245?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | Coverage Δ | | |---|---|---| | [tmol/kinematics/datatypes.py](https://codecov.io/gh/uw-ipd/tmol/pull/245/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9raW5lbWF0aWNzL2RhdGF0eXBlcy5weQ==) | `100.00% <ø> (ø)` | | | [tmol/pack/packer\_task.py](https://codecov.io/gh/uw-ipd/tmol/pull/245/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9wYWNrL3BhY2tlcl90YXNrLnB5) | `92.00% <ø> (+2.00%)` | :arrow_up: | | [tmol/pack/sim\_anneal/accept\_final.py](https://codecov.io/gh/uw-ipd/tmol/pull/245/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9wYWNrL3NpbV9hbm5lYWwvYWNjZXB0X2ZpbmFsLnB5) | `100.00% <ø> (ø)` | | | [tmol/pack/sim\_anneal/annealer.py](https://codecov.io/gh/uw-ipd/tmol/pull/245/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9wYWNrL3NpbV9hbm5lYWwvYW5uZWFsZXIucHk=) | `100.00% <ø> (ø)` | | | [tmol/score/ljlk/ljlk\_whole\_pose\_module.py](https://codecov.io/gh/uw-ipd/tmol/pull/245/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9zY29yZS9samxrL2xqbGtfd2hvbGVfcG9zZV9tb2R1bGUucHk=) | `100.00% <ø> (ø)` | | | [tmol/score/rama/script\_modules.py](https://codecov.io/gh/uw-ipd/tmol/pull/245/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9zY29yZS9yYW1hL3NjcmlwdF9tb2R1bGVzLnB5) | `89.47% <ø> (ø)` | | | [tmol/system/kinematics.py](https://codecov.io/gh/uw-ipd/tmol/pull/245/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9zeXN0ZW0va2luZW1hdGljcy5weQ==) | `97.72% <ø> (ø)` | | | [tmol/tests/benchmark\_plot.py](https://codecov.io/gh/uw-ipd/tmol/pull/245/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC90ZXN0cy9iZW5jaG1hcmtfcGxvdC5weQ==) | `0.00% <0.00%> (ø)` | | | [...tests/pack/sim\_anneal/test\_sim\_anneal\_benchmark.py](https://codecov.io/gh/uw-ipd/tmol/pull/245/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC90ZXN0cy9wYWNrL3NpbV9hbm5lYWwvdGVzdF9zaW1fYW5uZWFsX2JlbmNobWFyay5weQ==) | `18.98% <33.33%> (ø)` | | | [tmol/tests/score/test\_score\_function\_benchmarks.py](https://codecov.io/gh/uw-ipd/tmol/pull/245/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC90ZXN0cy9zY29yZS90ZXN0X3Njb3JlX2Z1bmN0aW9uX2JlbmNobWFya3MucHk=) | `50.00% <60.00%> (ø)` | | | ... and [43 more](https://codecov.io/gh/uw-ipd/tmol/pull/245/diff?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | | 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=uw-ipd). 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=uw-ipd)

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