Closed LauriKurki closed 1 year ago
Once more, please could you check with the newest npy version? Thank you!
Thanks for the update and sorry for the delay!
A couple of problems remain, and I think I can fix these apart from number 4:
pip install ppafm==0.2.0a1
ppafm-generate-ljff
etc. for the force fields. Edit: That version actually doesn't have the updated npz saving function, but version 0.2.0a2 was launched today. Should be available in pip soon?4. Saving the atoms within PPAFM seems to be not working, I'm commenting more in here Edit: This was not working in the earlier release but should be now.
As PPAFM has seen major changes, now some of the features of PPSTM dependent on PPAFM have been broken as mentioned in #12. For example running
tests/4N-coronene/run_test.sh
fails as the LJ field used to be generated withpython PATH_TO_YOUR_PROBE_PARTICLE_MODEL/generateLJFF.py -i YOUR_INPUT_FILE.cube --npy
but the--npy
option has been replaced with-f npy
. Example error attached.This requires at least changing the way PPAFM is called within PPSTM.