Package: wnpp
Owner: Andrius Merkys <[email protected]>
Severity: wishlist
* Package name : supercell
Version : 2.1.1+~0.0~git20221028.d8eeb73
Upstream Author : K. Okhotnikov, T. Charpentier and S. Cadars
* URL : https://github.com/orex/supercell
* License : GPL-2.0
Programming Lang: C
Description : structure generation for crystals with
substitutions and partial occupancies
supercell is a combinatorial structure-generation approach for the
local-level modeling of atomic substitutions and partial occupancies in
crystals. It uses supercell approximation and enumeration algorithm to
convert structures with vacancies and/or substitution to "binary"
occupied. The program mostly uses to prepare DFT calculations of battery
matrials, semiconductors etc.
Remark: This package is to be maintained with Debichem Team at
https://salsa.debian.org/debichem-team/supercell
