Felix Musil
Felix Musil
## Description The current models created with `EnergyModel` are not pickable. For instance, a `deepcopy` of such model will fail with the current master branch (see below for an example)....
Hi, I would like to run REMD simulations using the `ReplicaExchangeSampler` from this library. I have quite a few replicas for which I would like to run simulations in parallel...
Improve the handling of input structures before passing them to the neighbor list. The neighbor list requires atoms to be in the unit cell so the atoms of periodic structures...
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)....
We should enforce PEP8 conformity using flake8 and run it in the CI. This corresponds to update the codebase making sure it is PEP8 compatible, add a flake8 target in...
Compiling with gcc-9 with -fsanitize=undefined compiler flag (see branch `bugfix/undefined` leads to several reference binding to null pointer. I fixed the ones related to spherical_expansion in the `feat/sparse_kernel` branch so...
The update is handling 2 thing now: change the underlying structure and send a signal. could be handled by 2 different functions update and load_structure.
The change of the definition the N body order cluster has to change the way we implement and interact with the iteration over neighbors and triplet... Now the clusters are...
I ran nmr calculations with QE/GIPAW 6.1 and the same input geometries but with different units (one in angstrom and the other in bohr) and the resulting nmr shielding are...