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Minor release 0.2.0

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@SantiagoMorandi SantiagoMorandi released this 20 Nov 14:52
· 70 commits to main since this release
v0.2.0
7851850

This minor release adds the following:

  • Extend care.adsorption.place_adsorbate function for targeted placements on user-defined surface sites and adsorbate anchoring atoms. This option is not intended for high-throughput screening.
  • Add the fixed_atoms property to care.Surface. Before, if a surface was created from an user-provided POSCAR with some freezed atoms, the same constraint was not kept after adsorbate placement, but bottom 50% of slab atoms were freezed by default.
  • Enable creation of care.Intermediate instances from user-defined VASP POSCAR files.
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