librascal
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lab-cosmo
A scalable and versatile library to generate representations for atomic-scale learning
By freeing the spherical expansion coefficients one can get a decrease of 8-15% (depending on nmax,lmax) in the computation of the power spectrum features. Its not really a significant part...
For the sample code below (I can share the full thing with structures if required, there are currently 10 structures with around 40 atoms each), I get this output: Sample...
I don't get symmetric forces for dimers (pbc set to false). Results were obtained on branch `lammps_preparations` running file `examples/cpp/krr_model.cc` with input model `examples/h2_model.json" and input structure `reference_data/inputs/h2.json` Output full...
Quickfix would be to be enforce the sphinx version (4.0.2) for the moment, but maybe this can be easily fixed. From https://app.circleci.com/pipelines/github/cosmo-epfl/librascal/2609/workflows/bb24e509-0294-4b5f-bdd0-93d00ff63f91/jobs/22550 the error ``` Exception occurred: File "/usr/local/lib/python3.6/dist-packages/sphinx/util/cfamily.py", line...
Because of > ASE changed it's JSON structure format in ~3.16. the format we use is so simplistic that we did not write a dedicated function to do it. The...
Implements a rascal json encoder from ase frames to a json readable by rascal (more important for the c++ side than python). Solves issue #363 TODO: - add doc in...
Fix #350 In particular, merge the `expansion_by_species_method` and `global_species` keys in the Python interface, so the confusion that led to the aforementioned issue doesn't happen again. Tasks before review: -...
I have this problem quite often, where I'm computing a subset of SOAP vectors for who species ABCD are present, then another subset where only ABD are present. I know...
I'm using SOAPFAST/[TENSOAP](https://github.com/dilkins/TENSOAP) as a reference, since it's the code underlying all SA-GPR publications so far. When I compare the spherical covariants (a.k.a. power spectra) computed in librascal with those...
Let's open - at least as a playground - this can of worms. Is it possible with manageable effort to get openmp parallelization of the loop over centers that appear...
