docs: update README and PyOQP manuals#138
Conversation
![chatgpt-codex-connector[bot]](https://avatars.githubusercontent.com/in/1144995?s=60&v=4){kind=small}
There was a problem hiding this comment.
💡 Codex Review
Here are some automated review suggestions for this pull request.
Reviewed commit: 5b12a2a1e7
ℹ️ About Codex in GitHub
Your team has set up Codex to review pull requests in this repo. Reviews are triggered when you
- Open a pull request for review
- Mark a draft as ready
- Comment "@codex review".
If Codex has suggestions, it will comment; otherwise it will react with 👍.
Codex can also answer questions or update the PR. Try commenting "@codex address that feedback".
| hess frequency calculation (numerical only) | ||
| nac non-adiabatic coupling (not available yet) | ||
| soc spin-orbit coupling (not available yet) | ||
| soc spin-orbit coupling for MRSF-TDDFT |
There was a problem hiding this comment.
Documenting runtype=soc as supported here is inconsistent with the current PyOQP execution path: pyoqp/oqp/utils/input_checker.py classifies soc as not implemented (NOT_AVAILABLE_RUNTYPES), and pyoqp/oqp/library/runfunc.py still leaves compute_soc as pass. In practice, users following this README will get a validation failure (or no SOC computation), so this change misleads users into a non-working workflow.
Useful? React with 👍 / 👎.
| False do not compute DFTD4 corrections according to functional (default) | ||
| True compute DFTD4 corrections for energy and gradients. some functional might not be supported | ||
|
|
||
| - soc_2e // choose SOC terms for runtype=soc |
There was a problem hiding this comment.
Adding soc_2e under [input] introduces a non-functional configuration example: pyoqp/oqp/molecule/oqpdata.py does not define input.soc_2e in the schema, and pyoqp/oqp/utils/input_parser.py raises ValueError for unknown options. A user copying this documented input will fail at parse/validation time before any calculation starts.
Useful? React with 👍 / 👎.
1 participant
Summary
pyscf,sad, andsapinitial guesses in PyOQP READMEScope
Test Plan
git diff --check