CompositionError Traceback (most recent call last)
in <cell line: 1>()
1 for f in['jarvis','magpie','mat2vec','oliynyk','onehot','random_200']:
----> 2 X_train_unscaled,y_train,formulae_train,skipped_train = generate_features(df, elem_prop=f, drop_duplicates=False, extend_features=False, sum_feat=True)
3 #it has to be tested again with bg data which I have created by deleting the duplicates
4
5 SEED=42
4 frames
/usr/local/lib/python3.10/dist-packages/CBFV/composition.py in generate_features(df, elem_prop, drop_duplicates, extend_features, sum_feat, mini)
281 if 'x' in formula:
282 continue
--> 283 l1, l2 = _element_composition_L(formula)
284 formula_mat.append(l1)
285 count_mat.append(l2)
DrAshish88
commented
1 year ago
Processing Input Data: 92%|█████████▏| 1263/1377 [00:00<00:00, 20629.89it/s]
CompositionError Traceback (most recent call last)
4 frames /usr/local/lib/python3.10/dist-packages/CBFV/composition.py in generate_features(df, elem_prop, drop_duplicates, extend_features, sum_feat, mini) 281 if 'x' in formula: 282 continue --> 283 l1, l2 = _element_composition_L(formula) 284 formula_mat.append(l1) 285 count_mat.append(l2)
/usr/local/lib/python3.10/dist-packages/CBFV/composition.py in _element_composition_L(formula) 97 98 def _element_composition_L(formula): ---> 99 comp_frac = _element_composition(formula) 100 atoms = list(comp_frac.keys()) 101 counts = list(comp_frac.values())
/usr/local/lib/python3.10/dist-packages/CBFV/composition.py in _element_composition(formula) 86 87 def _element_composition(formula): ---> 88 elmap = parse_formula(formula) 89 elamt = {} 90 natoms = 0
/usr/local/lib/python3.10/dist-packages/CBFV/composition.py in parse_formula(formula) 62 expanded_formula = formula.replace(m.group(), expanded_sym) 63 return parse_formula(expanded_formula) ---> 64 sym_dict = get_sym_dict(formula, 1) 65 return sym_dict 66
/usr/local/lib/python3.10/dist-packages/CBFV/composition.py in get_sym_dict(f, factor) 26 f = f.replace(m.group(), "", 1) 27 if f.strip(): ---> 28 raise CompositionError(f'{f} is an invalid formula!') 29 return sym_dict 30
CompositionError: ( is an invalid formula!