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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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Add interpolated derivative example
#207
marco-2023
closed
11 months ago
0
[pre-commit.ci] pre-commit autoupdate
#206
pre-commit-ci[bot]
closed
11 months ago
0
Cubic Grid Tutorial for Iso-Surface Visualization
#205
FarnazH
closed
10 months ago
4
Construct and export cube files
#204
marco-2023
closed
11 months ago
3
[pre-commit.ci] pre-commit autoupdate
#203
pre-commit-ci[bot]
closed
11 months ago
0
Add Quickstart notebook
#202
marco-2023
closed
11 months ago
1
Made one dimensional grids notebook
#201
marco-2023
closed
11 months ago
0
Remove redundant examples atomgrid from docstrings
#200
marco-2023
closed
1 year ago
0
Atomgrid examples
#199
marco-2023
closed
11 months ago
1
[pre-commit.ci] pre-commit autoupdate
#198
pre-commit-ci[bot]
closed
1 year ago
0
Enhance 'Angular_grid' notebook
#197
marco-2023
closed
11 months ago
0
Curate AtomGrid construction examples
#196
marco-2023
closed
11 months ago
0
[pre-commit.ci] pre-commit autoupdate
#195
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#194
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#193
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#192
pre-commit-ci[bot]
closed
1 year ago
0
General class for N body grid integrations
#191
marco-2023
opened
1 year ago
5
Dipole Moment Center of Mass Fix #188
#190
Ali-Tehrani
closed
1 year ago
0
Add documentation on Gaussian quadrature
#189
marco-2023
opened
1 year ago
1
Molecular dipole moment uses incorrect origin?
#188
PaulWAyers
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#187
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#186
pre-commit-ci[bot]
closed
1 year ago
0
LinearInfiniteRTransform behaviour has memory
#185
marco-2023
closed
1 year ago
3
Local Grid and Periodic Boundary Conditions examples
#184
PaulWAyers
opened
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#183
pre-commit-ci[bot]
closed
1 year ago
0
Update README.md
#182
Ali-Tehrani
closed
1 year ago
0
Update pyproject.toml
#181
Ali-Tehrani
closed
1 year ago
0
Update pyproject.toml to remove Python 3.6 support
#180
PaulWAyers
closed
1 year ago
1
Molecular Grid from Atomic Grids
#179
PaulWAyers
opened
1 year ago
4
[pre-commit.ci] pre-commit autoupdate
#178
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#177
pre-commit-ci[bot]
closed
1 year ago
0
Update import-resources API, fixing #173
#176
Ali-Tehrani
closed
1 year ago
0
Python 3.6 installation problems
#175
Ali-Tehrani
closed
1 year ago
1
fix #173 by using importlib-resources < 6.0
#174
yingxingcheng
closed
1 year ago
1
ImportError: cannot import name 'path' from 'importlib_resources'
#173
yingxingcheng
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#172
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#171
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#170
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#169
pre-commit-ci[bot]
closed
1 year ago
0
Levedev Degree 5
#168
Ali-Tehrani
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#167
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#166
pre-commit-ci[bot]
closed
1 year ago
0
Update docs
#164
Ali-Tehrani
closed
1 year ago
0
New Quadrature Grids
#163
Ali-Tehrani
closed
1 year ago
0
Poisson Solver initial value problem implementation is not robust.
#162
PaulWAyers
opened
1 year ago
4
Generalize Some Radial Transformations
#161
Ali-Tehrani
closed
1 year ago
0
[added] alvarez covalent radii
#160
marco-2023
closed
1 year ago
6
Add test; Make sure moments behave correctly when origin is shifted.
#159
PaulWAyers
opened
1 year ago
0
Document Negative Weights and other Angular Grid Peculiarities
#158
PaulWAyers
closed
1 year ago
8
Update ci.yml to latest version of actions
#157
PaulWAyers
closed
1 year ago
1
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