def get_infile_tag(key, infilename, jobdir=None):
"""Opens Infile in 'jobdir' and returns 'key' value."""
if jobdir == None:
jobdir = os.getcwd()
tinfile = infile.Infile(os.path.join(jobdir, infilename))
if key in infile.QUANTUM_ESPRESSO_CONTROL_LIST:
if ("CONTROL" in tinfile.namelists.keys()) and (
key in tinfile.namelists["CONTROL"].tags.keys()):
return tinfile.namelists["CONTROL"].tags[key]
if key in infile.QUANTUM_ESPRESSO_SYSTEM_LIST:
if ("SYSTEM" in tinfile.namelists.keys()) and (
key in tinfile.namelists["SYSTEM"].tags.keys()):
return tinfile.namelists["SYSTEM"].tags[key]
if key in infile.QUANTUM_ESPRESSO_ELECTRONS_LIST:
if ("ELECTRONS" in tinfile.namelists.keys()) and (
key in tinfile.namelists["ELECTRONS"].tags.keys()):
return tinfile.namelists["ELECTRONS"].tags[key]
if key in infile.QUANTUM_ESPRESSO_IONS_LIST:
if ("IONS" in tinfile.namelists.keys()) and (
key in tinfile.namelists["IONS"].tags.keys()):
return tinfile.namelists["IONS"].tags[key]
if key in infile.QUANTUM_ESPRESSO_CELL_LIST:
if ("CELL" in tinfile.namelists.keys()) and (
key in tinfile.namelists["CELL"].tags.keys()):
return tinfile.namelists["CELL"].tags[key]
return None
def write_quantum_espresso_input(dirpath,
infilename,
super_poscarfile,
speciesfile,
sort=True,
extra_input_files=[],
strict_kpoints=False):
""" Write Quantum Espresso input files in directory 'dirpath' """
print "Setting up Quantum Espresso input files:", dirpath
# read Infile for K_POINTS, CELL_PARAMETERS, and generate super kpoints
print " Reading Infile:", infilename
myinfile = infile.Infile(infilename, None, None, sort)
print " Reading SPECIES:", speciesfile
species_settings = species.species_settings(speciesfile)
print " Reading K_POINTS from:", infilename
prim_kpoints = myinfile.cards["K_POINTS"]
print " Reading K_POINTS reference positions from CELL_PARAMETERS:", infilename
prim = poscar.Poscar(infilename, species_settings)
print " Reading supercell POS:", super_poscarfile
super = poscar.Poscar(super_poscarfile, species_settings)
print " Generating supercell KPOINTS"
if strict_kpoints:
super_kpoints = prim_kpoints
else:
super_kpoints = prim_kpoints.super_kpoints(prim, super)
#get raw infile name (without directories)
directories = re.split("/", infilename)
if len(directories) > 1:
infilename = directories[-1]
# write main input file
print " Writing supercell positions to Infile"
myinfile.rewrite_poscar_info(super)
print " Writing supercell K_POINTS to Infile"
myinfile.cards["K_POINTS"] = super_kpoints
print " Writing Infile:", os.path.join(dirpath, infilename)
myinfile.write(os.path.join(dirpath, infilename))
# copy extra input files
print " Copying extra input files",
for s in extra_input_files:
print s,
shutil.copy(s, dirpath)
print ""
print "Quantum Espresso input files complete\n"
sys.stdout.flush()
def set_infile_tag(tag_dict, infilename, jobdir=None):
"""Opens Infile in 'jobdir', sets 'key' value, and writes Infile
If 'val' == None, the tag is removed from the Infile.
DOES NOT TYPE CHECK THE TAGS IN TAG_DICT
"""
if jobdir == None:
jobdir = os.getcwd()
myinfile = os.path.join(jobdir, infilename)
tinfile = infile.Infile(myinfile)
for key, val in tag_dict.iteritems():
if key in infile.QUANTUM_ESPRESSO_CONTROL_LIST:
if ("CONTROL" in tinfile.namelists.keys()):
if (val == None) or (str(val).strip() == ""):
if (key in tinfile.namelists["CONTROL"].tags.keys()):
del tinfile.namelists["CONTROL"].tags[key]
else:
tinfile.namelists["CONTROL"].tags[key] = val
if key in infile.QUANTUM_ESPRESSO_SYSTEM_LIST:
if ("SYSTEM" in tinfile.namelists.keys()):
if (val == None) or (str(val).strip() == ""):
if (key in tinfile.namelists["SYSTEM"].tags.keys()):
del tinfile.namelists["SYSTEM"].tags[key]
else:
tinfile.namelists["SYSTEM"].tags[key] = val
if key in infile.QUANTUM_ESPRESSO_ELECTRONS_LIST:
if ("ELECTRONS" in tinfile.namelists.keys()):
if (val == None) or (str(val).strip() == ""):
if (key in tinfile.namelists["ELECTRONS"].tags.keys()):
del tinfile.namelists["ELECTRONS"].tags[key]
else:
tinfile.namelists["ELECTRONS"].tags[key] = val
if key in infile.QUANTUM_ESPRESSO_IONS_LIST:
if ("IONS" in tinfile.namelists.keys()):
if (val == None) or (str(val).strip() == ""):
if (key in tinfile.namelists["IONS"].tags.keys()):
del tinfile.namelists["IONS"].tags[key]
else:
tinfile.namelists["IONS"].tags[key] = val
if key in infile.QUANTUM_ESPRESSO_CELL_LIST:
if ("CELL" in tinfile.namelists.keys()):
if (val == None) or (str(val).strip() == ""):
if (key in tinfile.namelists["CELL"].tags.keys()):
del tinfile.namelists["CELL"].tags[key]
else:
tinfile.namelists["CELL"].tags[key] = val
tinfile.write(myinfile)