Max Veit
Max Veit
This PR aims to improve the user interface of the potential-fitting step, starting with fitting of SOAP-GAP potentials. In particular, it provides an interface to automate many of the common...
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...
Judging from the name and documentation of this function -- e.g. here: https://github.com/cosmo-epfl/librascal/blob/43a410c6d7cea3d17852e9c8c6fe332ec46f13df/bindings/rascal/representations/spherical_expansion.py#L236-L240 -- I would expect this function to also update the parameters of the underlying C++ object, so...
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'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...
Right now, it seems the only way to get subsets of AtomsLists (a set of structures along with their computed representations, returned e.g. by all ) is to call the...
The above-mentioned function does not account for librascal's treatment of species symmetry, i.e. not computing off-diagonal species blocks. It returns a number multiplied by n_species**2 when it should be n_species...
Trying to construct a librascal kernel without specifying the (undocumented!) `zeta` parameter produces the following error: ```python --------------------------------------------------------------------------- RuntimeError Traceback (most recent call last) in ----> 1 rascal_kernel = Kernel(si,...
From the files of "trying to compute librascal kernels using an existing sparse-point selection" -- the librascal implementation of SparsePoints appears to sort its sparse-point selection by species, without giving...
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...