ONETEP interface: performance and various bug fixes
Checklist
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I have read the contribution guidelines. -
Unit tests have been added for any new or changed code, and the test suite passes. Note: Your request will likely not be merged without the appropriate tests. -
"closes #XXXX" is in the body of the MR description to link the related issue, if applicable.
An updated version of the ONETEP interface
- Regex is used to make the search more robust (thanks to errors pointed by @ndmhine)
- There is a presearch using regex "|" that speed up file search by ~ 20
- 'Onetep species' are retrieved only when necessary and if integers are used, tags are used instead.
- Various bug fixes when reading geometry optimisation (some geometries were missing)
- Fixed a bug when the reader would fail if used on a unique atom calculation.
- Cell is correctly retrieved.
- Stress case removed for now.
- Full Backward compatibility with the old 'ASE_ONETEP_COMMAND' for now.
Tests are passing
Edited by TomD