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dump version to v0.5.0
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Signed-off-by: Marcel Müller <[email protected]>
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marcelmbn committed Dec 16, 2024
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4 changes: 3 additions & 1 deletion CHANGELOG.md
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Expand Up @@ -5,6 +5,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## [Unreleased]

## [0.5.0] - 2024-12-16
### Changed
- vdW radii scaling parameter can now be adjusted via `mindlessgen.toml` or CLI
- check_distance function now checks based on the sum of the van der Waals radii and a scaling factor acessible via `mindlessgen.toml` or CLI
Expand All @@ -26,7 +28,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- legacy pseudo random number generation removed and replaced by `np.random.default_rng()` for avoiding interference with other packages

### Added
- support for the novel "g-xTB" method (working title: GP3-xTB)
- support for the novel "g-xTB" method (previous working title: GP3-xTB)
- function which contracts the coordinates after the initial generation
- function which is able to printout the xyz coordinates to the terminal similar to the `.xyz` layout
- elements 87 to 103 are accessible via the element composition. If `xtb` is the engine, the elements will be replaced by their lighter homologues.
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