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_mtp.py from_config() feature update
Summary
Major changes:
- Feature 1: Added a default element ordering mechanism to the 'MTPotential.from_config()' method, based on the convention of Pauling electronegativity. Currently, when a trained MTP is loaded from a '.mtp' file using the 'MTPotential.from_config()' method, users must specify the elements in the correct order. However, there are no safeguards to ensure that the element order matches that of the trained MTP; inputting the elements in the wrong order renders the trained '.mtp' file irrelevant. The new feature automatically orders elements by their electronegativity, providing a relevant default ordering mechanism. Users can still specify their own order if desired.
Checklist
- [x] Google format doc strings added. Check with
ruff
. - [x] Type annotations included. Check with
mypy
. - [x] Tests added for new features/fixes.
- [ ] If applicable, new classes/functions/modules have
duecredit
@due.dcite
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Summary by CodeRabbit
-
New Features
- Introduced a configurable element ordering option in the
MTPotential
class based on Pauling electronegativity, enhancing consistency in molecular simulations.
- Introduced a configurable element ordering option in the
-
Bug Fixes
- Updated the
get_sp_method
function in the signal processing module to accept a more flexible range of callable types, improving its utility and compatibility.
- Updated the
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Tests
- Expanded test coverage for various configurations of the
MTPotential
class to ensure robustness and reliability.
- Expanded test coverage for various configurations of the