def get_incar_tag(key, jobdir=None):
"""Opens INCAR in 'jobdir' and returns 'key' value."""
if jobdir is None:
jobdir = os.getcwd()
tincar = incar.Incar(os.path.join(jobdir,"INCAR"))
for k in tincar.tags:
if key.lower() == k.lower():
return tincar.tags[k]
return None
def write_vasp_input(dirpath,
incarfile,
prim_kpointsfile,
prim_poscarfile,
super_poscarfile,
speciesfile,
sort=True,
extra_input_files=[],
strict_kpoints=False):
""" Write VASP input files in directory 'dirpath' """
print "Setting up VASP input files:", dirpath
# read prim and prim kpoints
print " Reading KPOINTS:", prim_kpointsfile
prim_kpoints = kpoints.Kpoints(prim_kpointsfile)
if prim_poscarfile != None:
print " Reading KPOINTS reference POSCAR:", prim_poscarfile
prim = poscar.Poscar(prim_poscarfile)
else:
prim = None
# read species, super poscar, incar, and generate super kpoints
print " Reading SPECIES:", speciesfile
species_settings = species.species_settings(speciesfile)
print " Reading supercell POS:", super_poscarfile
super = poscar.Poscar(super_poscarfile, species_settings)
print " Reading INCAR:", incarfile
super_incar = incar.Incar(incarfile, species_settings, super, sort)
print " Generating supercell KPOINTS"
if strict_kpoints:
super_kpoints = prim_kpoints
else:
super_kpoints = prim_kpoints.super_kpoints(prim, super)
# write main input files
print " Writing supercell POSCAR:", os.path.join(dirpath, 'POSCAR')
super.write(os.path.join(dirpath, 'POSCAR'), sort)
print " Writing INCAR:", os.path.join(dirpath, 'INCAR')
super_incar.write(os.path.join(dirpath, 'INCAR'))
print " Writing supercell KPOINTS:", os.path.join(dirpath, 'KPOINTS')
super_kpoints.write(os.path.join(dirpath, 'KPOINTS'))
print " Writing POTCAR:", os.path.join(dirpath, 'POTCAR')
write_potcar(os.path.join(dirpath, 'POTCAR'), super, species_settings,
sort)
# copy extra input files
if len(extra_input_files):
print " Copying extra input files",
for s in extra_input_files:
print " ", s
shutil.copy(s, dirpath)
print " DONE\n"
sys.stdout.flush()
def __init__(self, incarfile, prim_kpointsfile, prim_poscarfile, super_poscarfile, speciesfile, sort=False):
""" Construct a VaspIO object
Args:
incarfile: path to INCAR file
prim_kpointsfile: path to primitive KPOINTS file
prim_poscarfile: path to primitive POSCAR file
super_poscarfile: path to POSCAR file for this configuration
speciesfile: path to SPECIES file
This functions reads the input files and generates self.kpoints appropriate for self.poscar
given that 'prim_kpointsfile' is for 'prim_poscarfile'.
"""
prim = poscar.Poscar(prim_poscarfile)
prim_kpoints = kpoints.Kpoints(prim_kpointsfile)
self.species = species.species_settings(speciesfile)
self.poscar = poscar.Poscar(super_poscarfile, self.species)
self.incar = incar.Incar(incarfile, self.species, self.poscar, sort)
self.kpoints = prim_kpoints.super_kpoints(prim, self.poscar)
def set_incar_tag(tag_dict,jobdir=None):
"""Opens INCAR in 'jobdir', sets 'key' value, and writes INCAR
If 'val' is None, the tag is removed from the INCAR.
"""
if jobdir is None:
jobdir = os.getcwd()
incarfile = os.path.join(jobdir,"INCAR")
tincar = incar.Incar(incarfile)
for key, val in tag_dict.iteritems():
for k in tincar.tags:
if key.lower() == k.lower():
if (val is None) or (str(val).strip() == ""):
del tincar.tags[k]
else:
tincar.tags[k] = val
break
if val != None and str(val).strip() != "":
tincar.tags[key] = val
tincar.write(incarfile)
#!/usr/bin/python
import sys
import io
import os
import logging
testdir = os.path.dirname(__file__)
srcdir = '../parsevasp'
sys.path.insert(0, os.path.abspath(os.path.join(testdir, srcdir)))
import incar
logging.basicConfig(level=logging.DEBUG)
logger = logging.getLogger('Testing')
incar = incar.Incar(file_path=testdir + "/INCAR")
incar.modify("PREC", "N")
incar.modify("TEST", [2, 3, 4])
incar.modify("TEST", "4 5 6")
incar.write(file_path=testdir + "/INCARMOD", comments=True)
print incar.entries
print incar.get_dict()
