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REL: Prepare for the Auto-FOX 1.0.0b1 release
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BvB93 committed May 9, 2023
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8 changes: 7 additions & 1 deletion CHANGELOG.rst
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Expand Up @@ -8,7 +8,13 @@ This project adheres to `Semantic Versioning <http://semver.org/>`_.

1.0.0
*****
* *Placeholder*.
* Bump the minimum nano-utils version
* Issue a warning in the psf recipe if the qd or ligands don't have any bonds
* Fix an issue with parsing multiple ligands in `generate_psf2``
* Add formal Python 3.11 support
* Pin pandas to <2.0.0
* Test using CP2K 2023.1
* Add a citation.cff file


0.10.2
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6 changes: 3 additions & 3 deletions CITATION.cff
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Expand Up @@ -15,9 +15,9 @@ keywords:
- Workflows
- forcefield
- forcefield-parameterization
version: '0.10.2'
date-released: "2022-08-31"
version: '1.0.0b1'
date-released: "2023-05-09"
repository-code: https://github.com/nlesc-nano/auto-FOX
license: "GPL-3.0"
license: "LGPL-3.0"
doi: 10.5281/zenodo.3988142
type: software
2 changes: 1 addition & 1 deletion FOX/__version__.py
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@@ -1,3 +1,3 @@
"""The Auto-FOX version."""

__version__ = '1.0.0.dev0'
__version__ = '1.0.0b1'

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