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ftherrien / p2ptrans

An algorithm to match crystal structures atom-to-atom
http://p2ptrans.rtfd.io
51 stars 8 forks source link

Crashes with error for test run #33

Closed nityasagarjena closed 1 year ago

nityasagarjena commented 1 year ago

p2ptrans -I POSCAR_BCC -F POSCAR_FCC Traceback (most recent call last): File "/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/bin/p2ptrans", line 6, in from p2ptrans import File "/cfs/klemming/home/n/njena/.local/lib/python3.10/site-packages/p2ptrans/init.py", line 4, in from . import display File "/cfs/klemming/home/n/njena/.local/lib/python3.10/site-packages/p2ptrans/display.py", line 4, in from .config import File "/cfs/klemming/home/n/njena/.local/lib/python3.10/site-packages/p2ptrans/config.py", line 1, in from pylada.crystal import Structure, primitive, gruber, read, write, supercell, space_group, into_cell File "/cfs/klemming/home/n/njena/.local/lib/python3.10/site-packages/pylada/init.py", line 127, in from . import error, crystal, physics, misc, tools, ewald, decorations, periodic_table, vasp, \ File "/cfs/klemming/home/n/njena/.local/lib/python3.10/site-packages/pylada/espresso/init.py", line 35, in from .structure_handling import read_structure File "/cfs/klemming/home/n/njena/.local/lib/python3.10/site-packages/pylada/espresso/structure_handling.py", line 240 %(atom.type, atom.pos[0],atom.pos[1], atom.pos[2], ^ SyntaxError: invalid syntax

ftherrien commented 1 year ago

Again I am not sure you succeded in you installation in the first place #31. So I will close #32 and #33 and let's discuss in #31