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psi-rking / optking

optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
20 stars 14 forks source link

Condaforge #69

Closed AlexHeide closed 2 years ago

AlexHeide commented 2 years ago

Add a bunch of documentation Fixes a QCEngineHelper bug

To build docs. requires sphinx, sphinx_automodapi, graphviz, sphinx_rtd_theme all available from conda-forge.

AlexHeide commented 2 years ago

I wanted to make some good progress on docs before creating the conda-forge package. I'm gonna continue with conda packaging now. There are a bunch of themes you can look through at sphinxthemes.org if there's another theme you'd prefer. Still need to add documentation for the option keywords. Probably easiest to pull this PR and build the html docs for you to look through.

We could merge this as a first pass, that would give me something to upload to readthedocs but there are many edits and additions to make I'm sure.

codecov[bot] commented 2 years ago

Codecov Report

Base: 83.13% // Head: 83.18% // Increases project coverage by +0.05% :tada:

Coverage data is based on head (0cf18d3) compared to base (9f6646d). Patch coverage: 80.95% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #69 +/- ## ========================================== + Coverage 83.13% 83.18% +0.05% ========================================== Files 35 35 Lines 6617 6626 +9 ========================================== + Hits 5501 5512 +11 + Misses 1116 1114 -2 ``` | [Impacted Files](https://codecov.io/gh/psi-rking/optking/pull/69?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King) | Coverage Δ | | |---|---|---| | [optking/opt\_helper.py](https://codecov.io/gh/psi-rking/optking/pull/69/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9vcHRfaGVscGVyLnB5) | `66.90% <42.85%> (+0.12%)` | :arrow_up: | | [optking/\_\_init\_\_.py](https://codecov.io/gh/psi-rking/optking/pull/69/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9fX2luaXRfXy5weQ==) | `86.20% <100.00%> (+3.59%)` | :arrow_up: | | [optking/optimize.py](https://codecov.io/gh/psi-rking/optking/pull/69/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9vcHRpbWl6ZS5weQ==) | `86.28% <100.00%> (+0.09%)` | :arrow_up: | | [optking/IRCfollowing.py](https://codecov.io/gh/psi-rking/optking/pull/69/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9JUkNmb2xsb3dpbmcucHk=) | `96.31% <0.00%> (+0.81%)` | :arrow_up: | 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=Rollin+King). 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=Rollin+King)

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