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Update CHANGELOG.md
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rashatwi committed Apr 25, 2024
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Expand Up @@ -8,17 +8,20 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
## Unreleased

### Added
- Add docstrings for lammps workflows.

- Add docstrings for lammps workflows.

### Fixed
- Update installation to use python 3.9 or higher.

- Update installation to use python 3.9 or higher.
- Update the "cluster_analysis" firetask inputs to match recent changes in the MDPropTools package.

## [0.0.4] - 2023-07-15

### Added
- Add support for retrieving molecules from pubchem directly and using them in the workflows.
- Add support for OPLS 2005 ff by running Maestro in the backend.
### Added

- Add support for retrieving molecules from pubchem directly and using them in the workflows.
- Add support for OPLS 2005 ff by running Maestro in the backend.
- Add an option for charge scaling of ionic species when preparing the lammps data file.
- Allow identification of system element types when creating dump files in lammps simulations.

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