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rpmuller
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pyquante2
Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
http://pyquante.sourceforge.net
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Always run Cython at build time
#11
berquist
opened
8 months ago
0
CI with GitHub Actions and migrate to pyproject.toml
#10
berquist
closed
10 months ago
1
using Numba
#9
Konjkov
opened
4 years ago
3
Error building on Ubuntu 19.04
#8
jwoehr
opened
5 years ago
0
Made basis set case invariant
#7
RaphaelRobidas
closed
5 years ago
1
Python 3 compatibility
#6
zerothi
closed
5 years ago
2
A little question on the names of the functions
#5
lcr1103
opened
5 years ago
1
Cython becke weights
#4
samuelmanzer
closed
9 years ago
0
Labels. Feature request and code design
#3
jvtrudel
closed
6 years ago
0
Programatic fetching of basis set form databases and HDF5 storage tools.
#2
jvtrudel
closed
6 years ago
0
How to manage multiple geometries?
#1
jvtrudel
closed
6 years ago
9