]
mpfile.add_data_table(mpid, df_E, "hop_activation_barriers")
print("add table for hop attempt frequencies for {} (HCP)".format(
mpid))
columns_v = ["Hop attempt frequency, v_a [THz]"
] + ["Hop attempt frequency, v_X [THz]"]
df_v = df[["Solute element name"] + columns_v]
df_v.columns = ["Solute"] + ["vₐ [THz]"] + ["vₓ [THz]"]
mpfile.add_data_table(mpid, df_v, "hop_attempt_frequencies")
print("DONE")
mpfile = MPFile()
mpfile.max_contribs = 15
run(mpfile)
print(mpfile)
filename = f"{project}.txt"
mpfile.write_file(filename=filename)
mpfile = MPFile.from_file(filename)
print(len(mpfile.ids))
table_names = ["D₀_Q", "hop_activation_barriers", "hop_attempt_frequencies"]
for idx, (identifier, content) in enumerate(mpfile.document.items()):
# doc = {'identifier': identifier, 'project': project, 'content': {}}
# doc['content']['data'] = content['data']
# doc['collaborators'] = [{'name': 'Patrick Huck', 'email': '*****@*****.**'}]
# r = db.contributions.insert_one(doc)
mpfile.add_structure(structure,
name=project,
identifier=identifier)
sdct = mpfile.document[identifier]['structures'][project]
sdct.pop('@module')
sdct.pop('@class')
if sdct['charge'] is None:
sdct.pop('charge')
sdct['identifier'] = identifier
sdct['project'] = 'jarvis_dft'
sdct['name'] = project
sdct['cid'] = doc['_id']
r = db.structures.insert_one(sdct)
inserted_ids.append(r.inserted_id)
except Exception as ex:
print(str(ex))
print(inserted_ids)
r = db.contributions.update_one(
{'_id': doc['_id']},
{'$set': {
'content.structures': inserted_ids
}})
print(r.matched_count, r.modified_count)
from mpcontribs.io.archieml.mpfile import MPFile
mpfile = MPFile()
mpfile.max_contribs = 3200
run(mpfile)
"project": "screening_inorganic_pv",
"name": "absorption",
"cid": cid,
},
{"$set": table},
)
print(len(table["data"]), r.modified_count)
# df = DataFrame(data=dos_data[mp_id])
# df.columns = ['E [eV]', 'DOS [eV⁻¹]']
# mpfile.add_data_table(mp_id, df, 'dos')
# table = mpfile.document[mp_id]['dos']
# table.pop('@module')
# table.pop('@class')
# table['identifier'] = mp_id
# table['project'] = 'screening_inorganic_pv'
# table['name'] = 'dos'
# table['cid'] = cid
# r = db.tables.insert_one(table)
# tids.append(r.inserted_id)
# r = db.contributions.update_one(query, {'$set': {'content.tables': tids}})
from mpcontribs.io.archieml.mpfile import MPFile
mpfile = MPFile()
mpfile.max_contribs = 790
run(mpfile)
# print(mpfile)
