Philipp Benner

SpacegroupAnalyzer: Segmentation fault

3

```python from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from matbench.bench import MatbenchBenchmark ## ---------------------------------------------------------------------------- def get_matbench_task(name): mb = MatbenchBenchmark(autoload=False) task = mb.tasks_map[f'matbench_{name}'] task.load() return task ## ---------------------------------------------------------------------------- df = get_matbench_task('log_gvrh').df s = df['structure'][1117]...

The following holds for DensityFeatures and GlobalSymmetryFeatures: ``` >>> import matminer >>> matminer.__version__ '0.7.8' >>> from matminer.featurizers.structure import DensityFeatures >>> d = DensityFeatures() >>> d Traceback (most recent call last):...

The pytorch Optimizer class has changed with recent releases, which leads to the following error: ``` [...] stepping every 16 training passes, cycling lr every 1 epochs checkin at 2...

score_array computes roc-auc values on discretized predictions

1

I am not sure if the following behavior is intended: ``` > cat matbench-scores-bug.py from matbench.data_ops import score_array, CLF_KEY from sklearn.metrics import roc_auc_score true_array = 8*[True]+2*[False] pred_array = 8*[ 0.4]+2*[0.2...

Simplified user interface

1

What about providing a simplified user interface for training and testing models? This would be a simple example: ```python import pandas as pd from matbench_discovery.data import DATA_FILES, df_wbm from pymatgen.core...