librascal
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lab-cosmo
A scalable and versatile library to generate representations for atomic-scale learning
We are using the historical name of sparse points when working with GAP potentials. However, this name can be confusing since the "sparse" kernel is **not** a sparse matrix in...
Trying to run the code below result in the error in the title ``` import rascal hypers = { 'soap_type': 'PowerSpectrum', 'gaussian_sigma_type': 'Constant', 'max_radial': 4, 'max_angular': 4, 'interaction_cutoff': 5, 'cutoff_smooth_width':...
I'm using the following code and the attached structure. [structure.xyz](https://github.com/cosmo-epfl/librascal/files/6116990/structure.xyz.txt) ```python import ase from ase import io # noqa from rascal.representations import SphericalInvariants SOAP_HYPERS = { "soap_type": "PowerSpectrum", "normalize": False,...
Right now there are many examples, and only very few of them are suitable for new users. Old examples should be revised or deleted, and ones aimed at developers should...
Following up from #293, it would be nice to have documentation for the algorithm and the individual steps and equations involved in computing the gradient of a dot-product kernel-based model....
The only model at the moment (the KRR class) has only one predict function that depending on the inputs return model values, derivatives with respect to atoms positions (and stress)....
I received this email about docker hub (where [our CI image](https://hub.docker.com/repository/docker/cosmoepfl/rascal-ci) is stored) adding rate limits, which might impact us: > Hi there, > > On November 1st, [Docker Hub](https://www.docker.com/blog/scaling-docker-to-serve-millions-more-developers-network-egress/)...
Disclaimer: Not important for release, future enhancement, now written to not forget We should maybe consider to use at some point CRTP for the calculator to make templatable virtual functions...
There are currently two requirements files to install python packages - requirements.txt for circleci and developer - requirements_pip.txt for user it would be better to have one file with different...