Open sgbaird opened 2 years ago
Generating EDM: 100%|██████████| 10/10 [00:00<00:00, 15313.27formulae/s] loading data with up to 3 elements in the formula --------------------------------------------------------------------------- CompositionError Traceback (most recent call last) [<ipython-input-117-e71b71bef36c>](https://localhost:8080/#) in <module>() 11 12 disc.fit(train_df) ---> 13 score = disc.predict(val_df, umap_random_state=42) 14 15 # Interactive scatter plot colored by clusters 8 frames [/usr/local/lib/python3.7/dist-packages/mat_discover/mat_discover_.py](https://localhost:8080/#) in predict(self, val_df, plotting, umap_random_state, pred_weight, proxy_weight, dummy_run, count_repeats, return_peak) 522 ) 523 self.val_pred, self.val_sigma, self.val_true = crabnet_model.predict( --> 524 self.val_df, return_uncertainty=True, return_true=True 525 ) 526 else: [/usr/local/lib/python3.7/dist-packages/crabnet/crabnet_.py](https://localhost:8080/#) in predict(self, test_df, loader, return_uncertainty, return_true) 484 else: 485 extra_features = None --> 486 self.load_data(test_df, extra_features=extra_features) 487 loader = self.data_loader 488 elif test_df is not None and loader is not None: [/usr/local/lib/python3.7/dist-packages/crabnet/crabnet_.py](https://localhost:8080/#) in load_data(self, data, extra_features, batch_size, train) 578 inference=inference, 579 verbose=self.verbose, --> 580 elem_prop=self.elem_prop, 581 ) 582 if self.verbose: [/usr/local/lib/python3.7/dist-packages/crabnet/utils/utils.py](https://localhost:8080/#) in __init__(self, data, extra_features, batch_size, groupby, random_state, shuffle, pin_memory, n_elements, inference, verbose, elem_prop) 580 inference=inference, 581 verbose=verbose, --> 582 groupby=groupby, 583 ) 584 ) [/usr/local/lib/python3.7/dist-packages/crabnet/utils/utils.py](https://localhost:8080/#) in get_edm(data, n_elements, inference, verbose, groupby) 485 486 df.loc[:, "count"] = [ --> 487 len(_element_composition(form)) for form in df.formula.values.tolist() 488 ] 489 # df = df[df["count"] != 1] # drop pure elements [/usr/local/lib/python3.7/dist-packages/crabnet/utils/utils.py](https://localhost:8080/#) in <listcomp>(.0) 485 486 df.loc[:, "count"] = [ --> 487 len(_element_composition(form)) for form in df.formula.values.tolist() 488 ] 489 # df = df[df["count"] != 1] # drop pure elements [/usr/local/lib/python3.7/dist-packages/crabnet/utils/composition.py](https://localhost:8080/#) in _element_composition(formula) 83 84 def _element_composition(formula): ---> 85 elmap = parse_formula(formula) 86 elamt = {} 87 natoms = 0 [/usr/local/lib/python3.7/dist-packages/crabnet/utils/composition.py](https://localhost:8080/#) in parse_formula(formula) 59 expanded_formula = formula.replace(m.group(), expanded_sym) 60 return parse_formula(expanded_formula) ---> 61 sym_dict = get_sym_dict(formula, 1) 62 return sym_dict 63 [/usr/local/lib/python3.7/dist-packages/crabnet/utils/composition.py](https://localhost:8080/#) in get_sym_dict(f, factor) 25 f = f.replace(m.group(), "", 1) 26 if f.strip(): ---> 27 raise CompositionError(f"{f} is an invalid formula!") 28 return sym_dict 29 CompositionError: e-05 is an invalid formula!