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ENH: Add a new MultiMolecule method for constructing supercells #242

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merged 8 commits into from
Jul 1, 2021

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@BvB93 BvB93 commented Jun 30, 2021

This PR adds two new methods to the MultiMolecule class:

  • MultiMolecule.get_supercell: Used for constructing supercells for periodic systems.
  • MultiMolecule.concatenate: A helper method for concatenating multiple MultiMolecule instances.

@BvB93 BvB93 added the enhancement New feature or request label Jun 30, 2021
@BvB93 BvB93 added this to the 0.9.2 milestone Jun 30, 2021
@BvB93 BvB93 self-assigned this Jun 30, 2021
@BvB93 BvB93 marked this pull request as ready for review June 30, 2021 15:40
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@BvB93 BvB93 force-pushed the super-cell branch 2 times, most recently from a9afedd to 7999f7e Compare June 30, 2021 20:43
@BvB93 BvB93 force-pushed the super-cell branch 4 times, most recently from 8d9e070 to df22050 Compare July 1, 2021 10:38
@BvB93 BvB93 merged commit ce44183 into master Jul 1, 2021
@BvB93 BvB93 deleted the super-cell branch July 1, 2021 13:13
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