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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
46
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Nested Angular Grids (for adaptive quadrature)
#258
PaulWAyers
opened
1 month ago
0
Use `qc-grid` instead of `qc-grids`
#257
FanwangM
closed
1 month ago
0
Fix dynamic version
#256
FanwangM
closed
1 month ago
0
Fix version number configurations
#255
FanwangM
closed
1 month ago
0
Use `qc-grids` as temporary solution
#254
FanwangM
closed
1 month ago
0
Use newer version of gh-action-pypi-publish
#253
FanwangM
closed
1 month ago
0
Add pypi release workflow
#252
marco-2023
closed
1 month ago
0
Update to add github link to source files in docs
#251
Ali-Tehrani
closed
6 months ago
0
Link Website's API to GitHub's Source Code
#250
FarnazH
closed
6 months ago
1
[pre-commit.ci] pre-commit autoupdate
#249
pre-commit-ci[bot]
closed
6 months ago
0
The logo of grid was added
#248
Aditish51
opened
8 months ago
0
The url of grid logo is not linked correctly .
#247
Aditish51
opened
8 months ago
0
[pre-commit.ci] pre-commit autoupdate
#246
pre-commit-ci[bot]
closed
7 months ago
0
[pre-commit.ci] pre-commit autoupdate
#245
pre-commit-ci[bot]
closed
9 months ago
0
[pre-commit.ci] pre-commit autoupdate
#244
pre-commit-ci[bot]
closed
9 months ago
0
Clean docstrings
#243
marco-2023
opened
10 months ago
0
Interpolation/differentiation on parallelepiped grids
#242
PaulWAyers
opened
10 months ago
0
Lattice rules for (hyper)cubic grids
#241
PaulWAyers
opened
10 months ago
0
Make argument names consistent, update docstring, & add units
#240
FarnazH
closed
10 months ago
6
Fix Optional Arguments
#239
FarnazH
closed
10 months ago
0
Fix wrong attribute in generate_cube in cubic.py
#238
Ali-Tehrani
closed
10 months ago
0
Integration of the Sphere with Maximum Determinant Points
#237
PaulWAyers
opened
10 months ago
1
Improve comments and remove Poisson example
#236
marco-2023
closed
10 months ago
1
Refactor Angular Grid
#235
FarnazH
closed
10 months ago
5
Minor Fixes
#234
FarnazH
closed
10 months ago
1
Add logo
#233
Ali-Tehrani
closed
1 month ago
12
Angular Grid Docstring Formula
#232
FarnazH
closed
10 months ago
3
The grid logo is not showing on the website.
#231
marco-2023
opened
10 months ago
0
Fix colab badges
#230
marco-2023
closed
10 months ago
1
Fix raising warnings and pytest depreciation (#208)
#229
Ali-Tehrani
closed
10 months ago
0
[pre-commit.ci] pre-commit autoupdate
#228
pre-commit-ci[bot]
closed
10 months ago
0
[pre-commit.ci] pre-commit autoupdate
#227
pre-commit-ci[bot]
closed
10 months ago
0
Update README.md
#226
leila-pujal
closed
10 months ago
1
Colab badges
#224
marco-2023
closed
10 months ago
1
Add last updates to jcp notebook
#223
marco-2023
closed
10 months ago
1
[pre-commit.ci] pre-commit autoupdate
#222
pre-commit-ci[bot]
closed
10 months ago
0
Fixed error in real spherical harmonics docstring equation
#221
pujaltes
closed
10 months ago
1
Fix poisson snippet
#220
marco-2023
closed
10 months ago
0
Add open in colab badge
#219
marco-2023
closed
10 months ago
2
Refactor docs website
#218
Ali-Tehrani
closed
10 months ago
1
[pre-commit.ci] pre-commit autoupdate
#217
pre-commit-ci[bot]
closed
10 months ago
0
Get Atomic Property
#216
Ali-Tehrani
opened
11 months ago
1
ODE didn't converge in bvp poisson solver
#215
ccastilloo
opened
11 months ago
0
Rough example using periodic grid
#214
marco-2023
opened
11 months ago
0
Add example of local(atomic) property integation
#213
marco-2023
closed
11 months ago
3
Add little things to radial \rho example
#212
marco-2023
closed
11 months ago
0
Add cube methods
#211
marco-2023
closed
11 months ago
3
Default Grid Assesment
#210
Ali-Tehrani
closed
11 months ago
3
Modify `get_atomic_grid`to return also indices and add example
#209
marco-2023
closed
11 months ago
1
Fix `DeprecationWarning` and `PytestRemovedIn8Warning`
#208
FarnazH
closed
10 months ago
1
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