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WMD-group
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kgrid
Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
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Packaging updates: set Python3 requirement, add unit tests
#11
ajjackson
closed
3 years ago
0
Add testing
#10
ajjackson
closed
3 years ago
0
Ase 3.21 compatibility
#9
kavanase
closed
3 years ago
3
Changing default k-point density
#8
utf
opened
4 years ago
1
Put this package on Pypi?
#7
utf
closed
4 years ago
2
FIX: Python3 comptability
#6
utf
closed
6 years ago
2
Python3 support
#5
ajjackson
closed
6 years ago
0
Reciprocal lattice vectors
#4
ajjackson
closed
7 years ago
3
Integration with ASE?
#3
RKBK
closed
7 years ago
5
Clarify the meaning of the cutoff length
#2
RKBK
closed
7 years ago
0
Cutoff for metals or metallic materials?
#1
RKBK
opened
8 years ago
9