ORCA: request and read the polarizability tensor
Nobody has claimed this yet.
Assessment
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Newbie friendliness
- 58/100
Research direction
Read ai.orca and orca.desc, then compare their ORCA output handling with the existing Gaussian polarizability support mentioned in #279. Add the Polarizability option, request %elprop Polar 1, parse the Cartesian tensor in atomic units, and add a parser test using real ORCA output. Done when the panel appears for ORCA and the test verifies the parsed tensor.
Written by the indexing model from the issue text.
Description
Gaussian 16's polarizability is parsed (POLARIZ) and drawn as an ellipsoid since #279. ORCA prints the tensor with %elprop Polar 1 end (checked with ORCA 6.1.1, HF/def2-SVP, water and CO2), but ai.orca never requests it and orca.desc has no POLARIZ entry, so the Polarizability panel never appears for ORCA.
To do: a Polarizability option in the ORCA dialog (run type Property or with any run type), %elprop Polar 1 in ai.orca, a POLARIZ parser in orca.desc (Cartesian tensor, a.u.), and a parser test with a real output.
- Dominant language
- C
- Stars
- 10
- Forks
- 8
- Avg merge
- 21m
- Merged PRs (30d)
- 1
Getting set up
This project ships no dev container, Dockerfile or contributing guide, so setting up is up to you: start from its README, and see our first-contribution guide for the general steps.
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
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