OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
28 stars 8 forks source link

Improve docstrings as needed for OpenFE #220

Closed Yoshanuikabundi closed 1 year ago

Yoshanuikabundi commented 1 year ago

This PR moves more docstrings out of attribute sections of docstrings and onto the corresponding object itself. This helps comprehensive API documentation in OpenFE. Required by https://github.com/OpenFreeEnergy/openfe/pull/527

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 100.00% and no project coverage change.

Comparison is base (ddd4ca4) 99.12% compared to head (6cb6c22) 99.12%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #220 +/- ## ======================================= Coverage 99.12% 99.12% ======================================= Files 36 36 Lines 1827 1827 ======================================= Hits 1811 1811 Misses 16 16 ``` | [Files Changed](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | Coverage Δ | | |---|---|---| | [gufe/components/component.py](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-Z3VmZS9jb21wb25lbnRzL2NvbXBvbmVudC5weQ==) | `92.30% <ø> (ø)` | | | [gufe/components/proteincomponent.py](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-Z3VmZS9jb21wb25lbnRzL3Byb3RlaW5jb21wb25lbnQucHk=) | `100.00% <ø> (ø)` | | | [gufe/components/smallmoleculecomponent.py](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-Z3VmZS9jb21wb25lbnRzL3NtYWxsbW9sZWN1bGVjb21wb25lbnQucHk=) | `100.00% <ø> (ø)` | | | [gufe/components/solventcomponent.py](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-Z3VmZS9jb21wb25lbnRzL3NvbHZlbnRjb21wb25lbnQucHk=) | `98.38% <ø> (ø)` | | | [gufe/mapping/ligandatommapping.py](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-Z3VmZS9tYXBwaW5nL2xpZ2FuZGF0b21tYXBwaW5nLnB5) | `100.00% <ø> (ø)` | | | [gufe/tokenization.py](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-Z3VmZS90b2tlbml6YXRpb24ucHk=) | `98.10% <ø> (ø)` | | | [gufe/chemicalsystem.py](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-Z3VmZS9jaGVtaWNhbHN5c3RlbS5weQ==) | `100.00% <100.00%> (ø)` | | | [gufe/network.py](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-Z3VmZS9uZXR3b3JrLnB5) | `100.00% <100.00%> (ø)` | | | [gufe/protocols/protocol.py](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-Z3VmZS9wcm90b2NvbHMvcHJvdG9jb2wucHk=) | `96.55% <100.00%> (ø)` | | | [gufe/protocols/protocoldag.py](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-Z3VmZS9wcm90b2NvbHMvcHJvdG9jb2xkYWcucHk=) | `100.00% <100.00%> (ø)` | | | ... and [1 more](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/220?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | |

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.

Yoshanuikabundi commented 1 year ago

I think this is ready to go!

Yoshanuikabundi commented 1 year ago

@dwhswenson I completely agree that these docstrings are unclear, but can we leave it for another PR? It'll need input from someone who knows what is going on and this PR is currently holding up https://github.com/OpenFreeEnergy/openfe/pull/527. I've raised an #223 as a reminder.

dwhswenson commented 1 year ago

Yep... with #223 to remind, I think this is good. Sorry if this slows you down at all. I'm trying to take advantage of a new set of eyes on the docs as a chance to improve aspects that are unclear when we look at them with our own fresh eyes.