librascal
librascal copied to clipboard
lab-cosmo
A scalable and versatile library to generate representations for atomic-scale learning
If the user has Eigen installed globally, we will pick the global install instead of downloading a different one: https://github.com/cosmo-epfl/librascal/blob/db2e2445d34c196c94731249061740123f9fbc28/cmake/rascalTools.cmake#L218 On macOS, the default Eigen distributed by homebrew is now...
Fixes the wrong orthonormalization in rascal for GTO basis. The code was mixing two conventions for the GTOs. The overlap matrix was defined using the normalized GTOs, while the rest...
A PR to discuss required changes for the integration of rascal as pair potential into lammps. Please also check out the changes made on the lammps side https://github.com/agoscinski/lammps/pull/1 You should...
> the Chalmers site (the one that wigxjpf is downloaded from) seems to be down and now I can't compile any of librascal. > -- @max-veit We should either have...
Hello everyone! Attempting to use `get_subset` function for `rascal.neighbourlist.structure_manager.AtomsList` with argument equal to [] causes Dead Kernel. Need to check the input data for this function
From the conversation in PR #403 >Should we add march at least to the default pip installation? >https://github.com/lab-cosmo/librascal/blob/9a9fbdc29003dadceb1c5cf6fed39b59fa0ece45/setup.py#L31 >Since march seems to potentially give speed ups for numerical code by...
Preparation for making the first pypi release with package name librascal #362. You can see the test pypi page https://test.pypi.org/project/librascal/ I have installed it with ``` pip install -i https://test.pypi.org/simple/...
## Expected behavior ## When providing an empty frames list to a SOAP representation the method `get_feature` method should raise a `ValueError`. ## Actual behavior ## The kernel quits with...
https://pypi.org/project/rascal/ has the same Python package name as ours (both do `import rascal`) - so basically, we need to rename our `rascal` python package to avoid any potential future conflict...
~~Changes:~~ ~~- cpp representation and kernel information is now included in rascal's model json file.~~ ~~- weights are now always flattened to one dimension for consistency in the models format.~~...