alchemistry/alchemtest

GOMC parser does not load benzene files

Closed this issue · 1 comments

msoroush commented

After compressing the free energy files, I forgot to change the file name in access.py

This line
data = sorted(glob(join(module_path, 'benzene', 'inWater', 'Free_Energy_BOX_0_PRODUCTION_*.dat')))

must be changed to

data = sorted(glob(join(module_path, 'benzene', 'inWater', 'Free_Energy_BOX_0_PRODUCTION_*.dat.bz2')))

orbeckst commented

Closed with PR #39