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Changelog

v1.2.8

  • Quality of life fixes to the build system.

v1.2.4

  • Add Ho_3 potential file. See #272.

v1.2.3

  • Fix the "ghost atom" problem in VASP. See #256.
  • Cleanup the testing suite, replace Black with Ruff.

v1.2.2

  • Add multiple utilities into the lightshow.postprocess.
  • Add functionality to output a metadata.json file when writing to disk. This saves information about site multiplicity, and allows for other information to be saved in the future.

v1.2.1

  • Implement fix for the number of bands during VASP SCF calculations.

v1.2.0

  • Molecules as "big supercells" is now implemented using Database.from_files_molecule.
  • Fixed a bug with the Materials Project API where mpr.materials.summary.search no longer works. This was changed to mpr.materials.search, which seems to provide the same functionality.

v1.1.0

  • Added compatibility with the new Materials Project API (v2). Old users of Lightshow will have to update their API key and might notice that some materials that were previously available no longer are.
  • Fixed a bug (#199) that in rare ocassions caused mismatches between the supercell and cluster input files.