class GetConfig:
def __init__(self, symbols):
self.symbols = symbols
self.filenames = []
self.m = MPRester()
self.pathnow = os.getcwd()
def write_to(self, source_list, source_tag):
for index, struct in enumerate(source_list):
struct.to(filename=source_tag + '/' + self.filenames[index])
def get_structure_list(self, *args):
structures = []
# single-element
if not args[0]:
for symbol in self.symbols:
sg_structures = self.m.get_structures(symbol)
self.filenames.extend(
_getFileNameFromList(len(sg_structures), symbol))
structures.extend(sg_structures)
# compound
if len(self.symbols) > 1:
for i in range(len(self.symbols)):
if i >= 1:
i_combs = list(cb(self.symbols, i + 1))
for index, comb in enumerate(i_combs):
chem_str = '-'.join(list(comb))
cp_structures = self.m.get_structures(chem_str)
self.filenames.extend(
_getFileNameFromList(len(cp_structures), chem_str))
structures.extend(cp_structures)
return structures
from pymatgen import MPRester
if __name__ == "__main__":
MAPI_KEY = None #Materials API key!
QUERY = "mp-1203"
# QUERY = "TiO"
# QUERY = "Ti-O"
mpr = MPRester(MAPI_KEY)
structures = mpr.get_structures(QUERY)
for s in structures:
print s
from pymatgen import MPRester, Structure, Specie
from pymatgen.command_line.gulp_caller import GulpCaller, GulpIO
from matplotlib import pyplot
mpr = MPRester()
mono: Structure = mpr.get_structure_by_material_id('mp-352')
s = mpr.get_structures('ZrO2')
ortho: Structure = mpr.get_structure_by_material_id('mp-685097')
tetra: Structure = mpr.get_structure_by_material_id('mp-1018721')
for j, i in enumerate(mono.sites):
if str(i.specie) == 'Hf':
print(i.specie)
mono.replace(j, species=Specie('Zr'))
break
for j, i in enumerate(mono.sites):
if str(i.specie) == 'Hf':
mono.replace(j, species=Specie('Zr'))
break
for j, i in enumerate(tetra.sites):
if str(i.specie) == 'Hf':
tetra.replace(j, species=Specie('Zr'))
break
for j, i in enumerate(ortho.sites):
if str(i.specie) == 'Hf':
ortho.replace(j, species=Specie('Zr'))
break
for j, i in enumerate(ortho.sites):
if str(i.specie) == 'Hf':
ortho.replace(j, species=Specie('Zr'))
break
