Pysages-ASE Nose-Hoover NVT error in forces

Open gustavor101 opened this issue 3 years ago • 1 comments

If the Nose-Hoover dynamics is chosen in ASE (ase.md.npt.NPT), there is an error with the calculated bias forces: File "/pysages/backends/ase.py", line 105, in wrapped_step simulation._step(forces=forces) TypeError: step() got an unexpected keyword argument 'forces'

Oct 07 '22 00:10 gustavor101

Does this still happen?

Jul 12 '23 19:07 p-zubieta