Closed LauriKurki closed 1 year ago
I ran the tests now but all of the relaxed scans fail because PPAFM has been changed. For example the LJ field for relaxed scan used to be generated with python PATH_TO_YOUR_PROBE_PARTICLE_MODEL/generateLJFF.py -i YOUR_INPUT_FILE.cube --npy
but the --npy
option has been replaced with -f npy
. I will fix this in another issue/pull request but the changes in this pull request shouldn't change anything in the behaviour of PPSTM.
Also, something seems to have been changed in the way the force field is saved within PPAFM as line 390 in pyProbeParticle/GridUtils raises "IndexError: string index out of range". I will look into this.
Perfect. At least it is good to check on the non-relaxing examples. Thanks a lot @LauriKurki - Ok. I will approve now. The strategy with the new issue is a good one! If we run into some problems with the GridUtils of PPAFM we can also start a new issue on the PPAFM repository!
We should generally use the second merge option - Squash and merge , this way many commits from the pull/merge request wil come into one.
Changed every instance of origin='image' to origin='lower' as 'image' is no longer a supported keyword. Fixes #11