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theochem
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grid
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
https://grid.qcdevs.org/
GNU Lesser General Public License v3.0
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Refactor Molecular Grid and Add spherical t-design
#156
Ali-Tehrani
closed
1 year ago
0
Multipole Moments and Recursive Spherical Harmonics
#155
Ali-Tehrani
closed
1 year ago
0
Spherical Designs
#154
PaulWAyers
closed
1 year ago
1
Dump Grid Functionality
#153
PaulWAyers
closed
1 year ago
0
Refactor poisson.py and ode.py
#152
Ali-Tehrani
closed
1 year ago
2
Cannot use outside of grid directory
#151
khuddzu
closed
2 years ago
5
Add github action for CI
#150
tczorro
closed
2 years ago
2
Refactor interpolate and atomic grid
#149
Ali-Tehrani
closed
2 years ago
0
18 point Lebedev rule
#148
PaulWAyers
closed
1 year ago
2
Pruned grids
#147
leila-pujal
closed
1 year ago
11
Spherical average
#146
Ali-Tehrani
closed
2 years ago
2
Change the return type of interpolate to a callable function
#145
tczorro
closed
2 years ago
0
Refactor ode
#144
Ali-Tehrani
closed
2 years ago
0
Generalize HORTON transform for all grids
#143
FarnazH
closed
1 year ago
1
Improve documentation in lebedev.py and interpolate.py
#142
Ali-Tehrani
closed
2 years ago
0
Refactor documentation in onedgrid and rtransform
#141
Ali-Tehrani
closed
2 years ago
1
Add poisson solver
#140
tczorro
closed
1 year ago
2
Fix documentation domain issues in onedgrids
#139
Ali-Tehrani
closed
3 years ago
0
Add spherical harmonics and interpolation
#138
tczorro
closed
3 years ago
0
Add kwargs to preset for a more user friendly API
#137
tczorro
closed
3 years ago
0
Fully fix nan radii problem for noble atom #100
#136
tczorro
closed
3 years ago
0
Fix domain limit problem #132
#135
tczorro
closed
3 years ago
0
Fix test error and style
#134
tczorro
closed
3 years ago
0
Cubic/Uniform grid class
#133
Ali-Tehrani
closed
2 years ago
4
Error for some onedgrid/transform combinations
#132
leila-pujal
closed
2 years ago
1
Fixes
#131
FarnazH
closed
3 years ago
0
Change default molgrid with rotation #126
#130
tczorro
closed
3 years ago
0
Reform onedgrid functions into classes
#129
tczorro
closed
3 years ago
0
Change lebedev functions into AngularGrid
#128
tczorro
closed
3 years ago
0
Turn `generate_lebedev_grid` into `AngularGrid`
#127
tczorro
closed
3 years ago
0
Change `rotate` in `Molgrid` to a default seed for proper rotation
#126
tczorro
closed
3 years ago
0
Error when trying to use `MultiExpTF` transformation
#125
leila-pujal
closed
2 years ago
0
Add a condition to fix nan in noble gas atoms #100
#124
tczorro
closed
3 years ago
1
Add global cache_dict to store loaded npz file #67
#123
tczorro
closed
3 years ago
2
Add convert_cart_to_sph into utils #66
#122
tczorro
closed
3 years ago
1
Update onedgrid
#121
tczorro
closed
3 years ago
1
`OneDGrid` `RectangleRuleSine` weight bug
#120
tczorro
closed
1 year ago
3
Fix docstring backslash style warning
#119
tczorro
closed
3 years ago
1
Change 1-D grid functions to classes
#118
FarnazH
closed
3 years ago
4
Update onedgrid
#117
FarnazH
closed
3 years ago
0
Add num of shells to npz file
#116
tczorro
closed
3 years ago
1
Update AtomGrid
#115
FarnazH
closed
3 years ago
4
Build LEBEDEV_DEGREES from LEBEDEV_NPOINTS
#114
FarnazH
closed
3 years ago
1
Update lebedev grid generating algorithm
#113
tczorro
closed
3 years ago
1
Implement Standard Pruned Grid
#112
FarnazH
closed
1 year ago
14
Update Lebedev Module
#111
FarnazH
closed
3 years ago
3
Rename
#110
FarnazH
closed
3 years ago
0
Add a atomic grid test for spherical integral
#109
tczorro
closed
3 years ago
1
Hirshfeld weights
#108
FarnazH
closed
4 years ago
3
Atomic grid refactorization update
#107
tczorro
closed
4 years ago
3
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