Lenz Fiedler

dd/dB is implemented.

Hellmann-Feynman forces are implemented, but only the possibly accesible local part (see #226 ).

(accidentally closed the issue, sorry)

I am aware that the same can be done with bash scripts, but I would argue this way is more user-friendly. Also I'd like to offer MALA native solutions to...

I would close this PR for now since I think this has not been an issue of ongoing development.

In GitLab by @RandomDefaultUser on Feb 2, 2021, 10:34 FESL now has a CI pipeline for testing. It tests * Whether the FESL module can be installed using pip *...

In GitLab by @RandomDefaultUser on Feb 2, 2021, 17:41 This is great! I think now is a good time to think about a reduced, self-contained test set. We might take...

In GitLab by @RandomDefaultUser on Feb 2, 2021, 18:51 In general it is a bad idea to upload binary files to a repository (such as NumPy binary files for example)....

In GitLab by @RandomDefaultUser on Feb 2, 2021, 17:49 I agree, I guess the main problem is how to access the data. Even for small examples it would be too...

In GitLab by @RandomDefaultUser on Feb 3, 2021, 09:25 Accessing a remote server from within CI seems to be a solvable problem: https://docs.gitlab.com/ee/ci/ssh_keys/. *By Kotik, Daniel (FWU) - 140179 on...