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Published February 7, 2022 | Version 2022.2.1
Software Open

molssi-seamm/molsystem: Added space group symmetry

Creators

  • 1. The Molecular Sciences Software Institute (@MolSSI)
  • 2. University of Notre Dame

Description

Add handling of space group symmetry, which allows using e.g. the primitive cell in computations and also is necessary for band structure paths, phonons, etc.

Files

molssi-seamm/molsystem-2022.2.1.zip

Files (344.3 kB)

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md5:a89b75d2a2e158ceb352cc939fe8ffb2
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Additional details

Related works

Is supplement to
https://github.com/molssi-seamm/molsystem/tree/2022.2.1 (URL)