History#

2025.6.25.1 – Bugfix: fixed crash caused by gradients.

  • The addition of the gradients to the atom data caused a crash when expanding the cell. Since it doesn’t obviously make sense to expand the gradients, they are ignored when building a supercell.

2025.6.25 – Bugfix: avoid lowering symmetry for P1 systems.

2023.11.5 – Updated to handle symmetry in systems

2021.2.12 –

  • Updated the README file to give a better description.

  • Updated the short description in setup.py to work with the new installer.

  • Added keywords for better searchability.

2021.2.4 –

  • Updated for compatibility with the new system classes in MolSystem 2021.2.2 release.

2020.12.5 –

  • Added support for non-orthorhombic cells.

  • Updated to be compatible with the new system classes in MolSystem.

  • Internal: switching CI from TravisCI to GitHub Actions, and in the process moving documentation from ReadTheDocs to GitHub Pages where it is consolidated with the main SEAMM documentation.

0.9.1 – 20 June 2020

  • Bugfix: Was not properly copying charges to the new system.

0.9 – 18 June 2020

  • First release on PyPI.

  • Working but only for orthorhombic cells

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