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jhrmnn
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pyberny
Molecular structure optimizer
Mozilla Public License 2.0
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Finish implementation for crystals
#5
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jhrmnn
opened
7 years ago
jhrmnn
commented
7 years ago
[x] Prune internal coordinates for periodic images.
[ ] Calculate elements of the B matrix corresponding to unit cell vectors.
Relevant publications:
https://aip.scitation.org/doi/10.1063/1.1340578
https://aip.scitation.org/doi/full/10.1063/1.1864932
jhrmnn
commented
6 years ago
Coordinate pruning added in 1916a45562
Relevant publications: