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update CHANGELOG.md for commits 433bcff and b570b62 #99

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Dec 16, 2024
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update CHANGELOG.md for commits 433bcff and b570b62 #99

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update CHANGELOG for commits 433bcff and b570b62
marcelmbn Dec 16, 2024
51dc048
resolve merge conflict
marcelmbn Dec 16, 2024
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2 changes: 2 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -14,6 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- Default `max_cycles` for the generation & refinement set to 200
- Allow fixed molecule compositions in a simpler way
- `check_config` now ConfigClass-specific
- modify atom list adaption to `element_composition` such that a random integer in the given range is taken and not the lower/upper bound

### Fixed
- unit conversion for (currenly unused) vdW radii from the original Fortran project
Expand All @@ -31,6 +32,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- elements 87 to 103 are accessible via the element composition. If `xtb` is the engine, the elements will be replaced by their lighter homologues.
- 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

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