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valence-labs
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mess
MESS: Modern Electronic Structure Simulations
https://valence-labs.github.io/mess/
MIT License
20
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Autograd w.r.t. nuclei positions
#22
Binbose
opened
4 weeks ago
1
Add SCAN functional
#21
ESEberhard
opened
1 month ago
1
Integration of EG-XC into Mess
#20
ESEberhard
opened
1 month ago
1
Implement transformations between spherical and cartesian primitive gaussians
#19
ESEberhard
opened
1 month ago
1
adding benzene and methane to molecule factory to remove from_pyquante
#18
hatemhelal
opened
1 month ago
0
Cache orbitals when constructing basis set
#17
hatemhelal
opened
1 month ago
0
Interesting functionals to implement
#16
FNTwin
opened
1 month ago
0
removing workaround
#15
hatemhelal
closed
1 month ago
0
Pin pyscf version
#14
hatemhelal
closed
1 month ago
0
Removing implicit tabulate dependency
#13
hatemhelal
closed
1 month ago
0
xcfunctional tests failing following PySCF v2.7.0 release
#12
hatemhelal
opened
1 month ago
1
Update python version used in pre-commit + autoupdate
#11
hatemhelal
closed
1 month ago
2
Revisit tabulate usage in basis module
#10
hatemhelal
closed
1 month ago
0
Update README.md
#9
FNTwin
opened
1 month ago
0
Replacement implementation for `from_pyquante`
#8
hatemhelal
opened
1 month ago
0
Removing PyQuante2 for packaging
#7
FNTwin
closed
1 month ago
1
Switch actions
#6
FNTwin
closed
1 month ago
0
Release action
#5
FNTwin
closed
1 month ago
2
Packaging MESS for PyPI and conda
#4
hatemhelal
opened
2 months ago
2
Add baseline performance benchmark for basis and Hamiltonian construction tasks
#3
hatemhelal
opened
2 months ago
0
Basis set orbitals are not linked to atoms in a structure
#2
hatemhelal
opened
2 months ago
0
New home for MESS
#1
hatemhelal
closed
2 months ago
0