Aleaverfay/py3.9 torch1.11

[aleaverfay]

Update the build environment for tmol to python3.9 and some of the more recent versions of many packages. This will help us use tmol along side other recent packages.

[aleaverfay]

@fdimaio Could you look at the racehorse-benchmark? I am not sure I understand why it's showing as failing.

[fdimaio]

@fdimaio Could you look at the racehorse-benchmark? I am not sure I understand why it's showing as failing.

The script makes some plots at the end and uses 'seaborn' as a dependency to do so. It's missing in the current environment.

I personally do not find the plots useful, so you can either remove the plotting or add seaborn to deps.

[fdimaio]

looks like it needs itermplot too

[codecov[bot]]

Codecov Report

Patch coverage: 96.70% and project coverage change: -2.59 :warning:

Comparison is base (68c44b6) 94.99% compared to head (d90dacb) 92.41%.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #256 +/- ## ========================================== - Coverage 94.99% 92.41% -2.59% ========================================== Files 320 320 Lines 19417 20042 +625 ========================================== + Hits 18445 18521 +76 - Misses 972 1521 +549 ``` | Flag | Coverage Δ | | |---|---|---| | _shrug_Testing_CPU | `89.56% <96.70%> (+0.24%)` | :arrow_up: | | _shrug_Testing_CPU_w_o_jit | `91.52% <93.40%> (+0.14%)` | :arrow_up: | | _shrug_Testing_CUDA | `89.56% <96.70%> (-2.49%)` | :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. | [Impacted Files](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | Coverage Δ | | |---|---|---| | [tmol/chemical/ideal\_coords.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9jaGVtaWNhbC9pZGVhbF9jb29yZHMucHk=) | `100.00% <ø> (ø)` | | | [tmol/database/scoring/\_\_init\_\_.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?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% <ø> (ø)` | | | [tmol/database/scoring/dunbrack\_libraries.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9kYXRhYmFzZS9zY29yaW5nL2R1bmJyYWNrX2xpYnJhcmllcy5weQ==) | `96.80% <ø> (+0.24%)` | :arrow_up: | | [tmol/kinematics/builder.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9raW5lbWF0aWNzL2J1aWxkZXIucHk=) | `99.50% <ø> (+<0.01%)` | :arrow_up: | | [tmol/kinematics/dof\_modules.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9raW5lbWF0aWNzL2RvZl9tb2R1bGVzLnB5) | `84.55% <ø> (-9.29%)` | :arrow_down: | | [tmol/pack/rotamer/build\_rotamers.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9wYWNrL3JvdGFtZXIvYnVpbGRfcm90YW1lcnMucHk=) | `100.00% <ø> (ø)` | | | [tmol/pack/rotamer/dunbrack/dunbrack\_chi\_sampler.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9wYWNrL3JvdGFtZXIvZHVuYnJhY2svZHVuYnJhY2tfY2hpX3NhbXBsZXIucHk=) | `98.65% <ø> (+0.03%)` | :arrow_up: | | [tmol/pose/packed\_block\_types.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9wb3NlL3BhY2tlZF9ibG9ja190eXBlcy5weQ==) | `99.00% <ø> (+0.06%)` | :arrow_up: | | [tmol/pose/pose\_kinematics.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9wb3NlL3Bvc2Vfa2luZW1hdGljcy5weQ==) | `100.00% <ø> (ø)` | | | [tmol/pose/pose\_stack.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9wb3NlL3Bvc2Vfc3RhY2sucHk=) | `100.00% <ø> (ø)` | | | ... and [100 more](https://app.codecov.io/gh/uw-ipd/tmol/pull/256?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | | ... and [107 files with indirect coverage changes](https://app.codecov.io/gh/uw-ipd/tmol/pull/256/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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