Luthaf / rascaline

Computing representations for atomistic machine learning

https://luthaf.fr/rascaline/

Luthaf/rascaline Issues

`clebsch_gordan`: extend what can be passed to `selected_keys`
Updated 25 days ago
Add a tutorial about "how to get fixed size output from rascaline"
Updated a month ago
rascaline.torch install requests CUDA_TOOLKIT_ROOT_DIR
Updated a month ago4
Document the convention used for metatensor labels
Updated 2 months ago
Documenting examples where `utils.clebsch_gordan` is used to perform custom calculations of power spectrum, etc.
Updated 3 months ago1
Add explanation section on how we compute radial integrals
Updated 3 months ago
Faulty shape of SphericalExpansion
Closed 3 months ago3
Port over build system improvements from metatensor
Updated 3 months ago
Remove `generate_splines` from the docs
Updated 4 months ago1
SphericalBesselBasis.compute_zeros returns incorrect shape
Closed 4 months ago3
Evaluate a splined radial basis
Updated 4 months ago1
prebuilt wheel still uses equistore
Closed 4 months ago1
SphericalBesselBasis normalization
Closed 4 months ago1
Path to: `rascaline` release
Updated 4 months ago1
`rascaline-torch`: return `float32` descriptors if fed `float32` Systems
Closed 4 months ago1
Register autograd - missing forward gradients
Closed 5 months ago8
Queries and ideas: whether rascaline.torch.LodeSphericalExpansion() supports GPUs, and the format of the output aligned with e3nn
Updated 6 months ago3
GPU Support for rascaline
Updated 6 months ago2
Future directions for CG iterations
Updated 7 months ago3
Deepcopy fails on `rascaline.torch` calculators
Closed 7 months ago2
Add a way to convert from other package hypers to rascaline
Updated 7 months ago
Clebsch-Gordan utils
Closed 7 months ago
Atom weighting
Updated 8 months ago
Density reconstruction
Updated 8 months ago1
Start a doc page listing papers using rascaline
Updated 8 months ago
Spline tests fail in debug mode
Closed 8 months ago1
Precompute LODE scattering factor for fix cells
Updated 9 months ago
For all current calculators, implement the option to return only metadata
Updated 9 months ago1
REMatch kernel
Closed 9 months ago2
Add samples/properties/keys selection to rascaline-torch
Closed 10 months ago
infinite loop for cutoff=0.0 from python interface
Closed 10 months ago1
Add example of how to use rascaline-torch
Updated 10 months ago
Update infrastructure to match equistore
Closed a year ago
Collect code coverage for the Torch code
Updated a year ago
Helper functions for species selection/conversion
Updated a year ago
`PowerSpectrum` TensorMap can not be fully merged in a single block
Updated a year ago2
Type hints for Python functions
Updated a year ago1
Missing intersphinx links to other packages in how-to tutorials
Updated a year ago3
Will a new rascaline install overwrite an existing equistore-core installation?
Updated a year ago1
Rascaline wrapper for a Clebsch–Gordan functions
Closed a year ago1
`RascalError: internal error: matrix is not invertible` for Si decohesion frames.
Closed a year ago2
Add support for selected_keys in the C++ API
Closed a year ago
in the doc scikit-cosmo should be repalced with scikit-matter
Closed a year ago
'index out of bounds: the len is 41 but the index is 41', rascaline/src/math/splines.rs:229:26
Closed a year ago6
Small bug in documentation
Closed a year ago4
FPS sample selection in the tutorial
Updated a year ago3
How-to on explaining what each calculator is doing
Updated a year ago
Naming of gradients
Updated a year ago1
Improve SphericalExpansionByPair
Updated a year ago
Add Tutorial for new users
Closed 2 years ago1