Spaces:
Runtime error
Runtime error
| import json | |
| import periodictable | |
| from collections import Counter | |
| from .utils import ndarray_decoder | |
| from .structure_propriety import DBPropriety, Source | |
| def read_c2db_json(file_name): | |
| with open(file_name, 'r') as file: | |
| data = json.load(file, object_hook=ndarray_decoder) | |
| return data | |
| def from_c2db_unique_id(c2db_instance_structure): | |
| return c2db_instance_structure["1"]["unique_id"] | |
| def from_c2db_formula(c2db_instance_structure): | |
| structure_data = c2db_instance_structure.get('1', {}) | |
| atoms = structure_data.get('numbers') | |
| element_counts = Counter(atoms) | |
| formula = ''.join(f'{periodictable.elements[number].symbol}{count if count > 1 else ""}' | |
| for number, count in element_counts.items()) | |
| return formula | |
| pass | |
| def from_c2db_structure(c2db_instance_structure): | |
| structure_data = c2db_instance_structure.get('1', {}) | |
| structure = { | |
| 'cell': structure_data.get('cell', {}).get('array').T, | |
| 'atoms': structure_data.get('numbers'), | |
| 'positions': structure_data.get('positions'), | |
| 'pbc': structure_data.get('pbc') | |
| } | |
| return structure | |
| def from_c2db_energy(c2db_instance_structure): | |
| structure_data = c2db_instance_structure.get('1', {}) | |
| energy_value = structure_data["energy"] | |
| source = Source(tipe="computation", | |
| author_id="C2DB", | |
| description={"calculator": structure_data['calculator'], | |
| "calculator_parameters": structure_data['calculator_parameters'], }, | |
| cite="DOI 10.1088/2053-1583/aacfc1") | |
| energy = DBPropriety(name="energy", | |
| value=energy_value, | |
| source=source) | |
| return energy | |
| def from_c2db_band_gap(c2db_instance): | |
| return None | |
| def from_c2db_band_structure(c2db_instance): | |
| return None | |
| def from_c2db_density_of_states(c2db_instance): | |
| return None | |
| # c2 = read_c2db_json("/Users/voicutomut/Desktop/WS2-64090c9845f8_data.json") | |
| # print(c2.keys()) | |
| # print(c2['structure.json']) | |
| # print("\nresults-asr.bandstructure.json", c2['results-asr.bandstructure.json']) | |
| # | |
| # print("\nresults-asr.bandstructure.json", c2['results-asr.bandstructure.json'].keys()) | |
| # print(c2['results-asr.bandstructure.json']['kwargs']) | |