[Feature] ASE compatible Calculator
- Dominant language
- Python
- Stars
- 3
- Forks
- 2
- Avg merge
- 1d 9h
- Merged PRs (30d)
- 2
Description
Summary
It would be great to have an ASE compatible calculator. This would also simplify the implementation in atomistics as it is done in https://github.com/pyiron/atomistics/pull/413
Detailed Description
The main properties to calculate are the energies and forces. ASE internally calls a calculate() function, which sets self.results["energy"] and self.results["forces"].
Something similar was already tired in https://gitlab.com/ase/ase/-/merge_requests/2657 but I guess with the new interface of the sphinx_parser package it should be a lot simpler.
I think it would be sufficient to provide the Sphinx calculator as part of the sphinx_parser package, no need to open a pull request with ASE, as I am not sure how open they are to adding new dependencies.
Further Information, Files, and Links
Some general documentation on how to add new ASE calculators:
Contributor guide
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.
Research direction
Review linked pull request #60 first, then trace the package's Sphinx calculator entry point. Compare its interface with ASE's calculate() convention and the documented energy and forces results. Done means the Sphinx calculator is provided by sphinx_parser and exposes the stated energy and force behavior.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend-api-design
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100