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shifted CHANGELOG entry to correct position
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Signed-off-by: Marcel Müller <[email protected]>
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marcelmbn committed Jan 19, 2025
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Expand Up @@ -14,6 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0

### Added
- `GXTBConfig` class for the g-xTB method, supporting SCF cycles check
- support for TURBOMOLE as QM engine.
- updated the parallelization to work over the number of molecules

### Fixed
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- support for `python-3.13`
- option to set a fixed molecular charge, while ensuring `uhf = 0`
- `element_composition` and `forbidden_elements` can now be directly set to a `dict` or `list`, respectively, via API access
- support for TURBOMOLE as QM engine.

### Breaking Changes
- Removal of the `dist_threshold` flag and in the `-toml` file.
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