def from_path(directory, species, filesuffix='.static.xz'):
from aBuild.database.crystal import Crystal
from aBuild.calculators.vasp import POTCAR, KPOINTS
#This routine is called when a path is passed in for initialization.
# In this case, we want to read all the relevant information from the aflow.in file.
from os import path
potcar = POTCAR.from_path(path.join(directory, 'POTCAR' + filesuffix))
if potcar is None:
potcar = POTCAR.from_path(path.join(directory, 'POTCAR'))
kpoints = KPOINTS.from_path(directory)
incar = INCAR.from_path(path.join(directory, 'INCAR' + filesuffix))
if incar is None:
incar = INCAR.from_path(path.join(directory, 'INCAR'))
crystal = Crystal.from_path(
path.join(directory, 'POSCAR' + filesuffix), species)
if crystal is None:
crystal = Crystal.from_path(path.join(directory, 'POSCAR'),
species)
aflowobj = AFLOW(incar, kpoints, potcar, crystal, None, directory)
aflowobj.set_filesuffix(filesuffix)
return aflowobj
def from_path(folderpath, species):
from aBuild.database.crystal import Crystal
incarobj = INCAR.from_path(path.join(folderpath, 'INCAR'))
potcarobj = POTCAR.from_path(path.join(folderpath, 'POTCAR'))
kpointsobj = KPOINTS.from_path(path.join(folderpath, 'KPOINTS'))
crystal = Crystal.from_path(path.join(folderpath, 'POSCAR'), species)
return VASP(incarobj, kpointsobj, potcarobj, crystal, folderpath)