def create_fle_entry_ion(el_0,el_1):
"""
Creates a directory and creates 3 files:
ion_data_1: contains ion_data for el_0 relevent to Pourbaix Diagrams
ion_data_2: contains ion_data for el_1 relevent to Pourbaix Diagrams
mp_entries.txt: entry data from Materials Project
Args:
el_0: Elemental symbol (type: string) of first element
el_1: Elemental symbol (type: string) of second element
"""
fle_nme = el_0+'_'+el_1
os.makedirs(fle_nme)
os.chdir(fle_nme)
mpr = MPRester('TA7RCwHn3PGaN2m1')
if el_0==el_1:
entries = mpr.get_entries_in_chemsys([el_0, 'O', 'H'])
else:
entries = mpr.get_entries_in_chemsys([el_0, el_1, 'O', 'H'])
ion_dict_1 = mpr._make_request('/pourbaix_diagram/reference_data/'+el_0)
ion_dict_2 = mpr._make_request('/pourbaix_diagram/reference_data/'+el_1)
## Writing the Material Project entries to file ##
tmp = json.dumps(entries, cls=MontyEncoder)
f = open('mp_entries.txt','w')
f.write(tmp)
f.close()
## Writing ion data to file ##
f = open('ion_data_1.txt','w')
json.dump(ion_dict_1, f)
f.close()
f = open('ion_data_2.txt','w')
json.dump(ion_dict_2, f)
f.close()
os.chdir('..')
def entry_data(mtnme_1, mtnme_2, direct_0, mprester_key):
"""
Obtaining entry and ion data from local source. If the data cannot be
found, it will do an HTTP request to the Materials Project database.
Args:
mtnme_1: Material 1
mtnme_2: Material 2
direct_0: Directory of entry database for binary systems
"""
#| - entry_data
from pymatgen.matproj.rest import MPRester # Access species in MP
import warnings; import json; from monty.json import MontyDecoder
warnings.filterwarnings('ignore') # Ignore errors related to HTTP request
mpr = MPRester(mprester_key) # REST api adaptor, INPUT
try:
direct_0 = direct_0 #INPUT#
direct = direct_0+mtnme_1+'_'+mtnme_2+'/'
entries = json.loads(open(direct+'mp_entries.txt','r').read(), cls=MontyDecoder)
ion_dict_1 = json.loads(open(direct+'ion_data_1.txt','r').read())
if not mtnme_1==mtnme_2:
ion_dict_2 = json.loads(open(direct+'ion_data_2.txt','r').read())
except:
pass
################################################################################
## Obtains all entries in MP corresponding to input element, O and H
if mtnme_1==mtnme_2:
try:
entries = entries
except:
print 'pd_make.entry_data - made http request line 64'
entries = mpr.get_entries_in_chemsys([mtnme_1, 'O', 'H'])
## Dictionary of reference state:experimental formation energy
try:
ion_dict_1 = ion_dict_1
except:
print 'pd_make.entry_data - made http request line 69'
ion_dict_1 = mpr._make_request('/pourbaix_diagram/reference_data/'+mtnme_1)
out_dict = {"entries" : entries, "ion_dict_1" : ion_dict_1}
return out_dict
if not mtnme_1==mtnme_2:
try:
entries = entries
except:
print 'pd_make.entry_data - made http request - line 146'
## Obtains all entries in MP corresponding to input element, O and H
entries = mpr.get_entries_in_chemsys([mtnme_1, mtnme_2, 'O', 'H'])
## Dictionary of reference state:experimental formation energy
try:
ion_dict_1 == ion_dict_1
ion_dict_2 == ion_dict_2
except:
print 'pd_make.entry_data - made http request - line 154'
ion_dict_1 = mpr._make_request('/pourbaix_diagram/reference_data/'+mtnme_1)
ion_dict_2 = mpr._make_request('/pourbaix_diagram/reference_data/'+mtnme_2)
out_dict = {"entries" : entries, "ion_dict_1" : ion_dict_1, "ion_dict_2" : ion_dict_2}
return out_dict
