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It works, but it cannot be configured yet.
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## main #60 +/- ##
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- Coverage 88.54% 86.19% -2.36%
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Lines 812 840 +28
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As a reference the ASE team worked on this some time back https://gitlab.com/ase/ase/-/merge_requests/2657 |
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Yeah, I snooped around in there, but as you expected it's much simpler with the parser and newer ASE infrastructure. |
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I also found the calculator implemented by FLEUR. Seems like this can be a good template for a "modern" ase calculator too. |
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This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs. Thank you for your contributions. |
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Pull request overview
This PR introduces an ASE FileIOCalculator implementation for running SPHInX DFT calculations via sphinx_parser, aiming to support ASE’s calculate() flow for energies and forces (Issue #34).
Changes:
- Added a new
SphinxDftASE calculator that writes aninput.sxfile from anase.Atoms. - Added result parsing from a SPHInX stdout log via
SphinxLogParser, exposingenergyandforcesthroughself.results.
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Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>
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Not up to standards ⛔🔴 Issues
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| Category | Results |
|---|---|
| Documentation | 5 minor |
🟢 Metrics 10 complexity · 0 duplication
Metric Results Complexity 10 Duplication 0
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…verride
Adds an optional `potentials: dict[str, {potential, potType}]` parameter
to `get_paw_from_structure`, `get_paw_from_chemical_symbols`,
`set_base_parameters`, and `SphinxDft.__init__`. Elements absent from the
dict fall back to the existing `get_potential_path` / AtomPAW default.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Add injectable potentials to allow per-element PAW path and potType override
It works, but it cannot be configured yet.
See #34