Add cli.py, diatomics.py + refactor metrics/discovery.py

[janosh]

49d179f add metrics_df_from_yaml() function in metrics/init.py to extract metrics from model YAML files

• metrics_df_from_yaml used to be get_df_metrics() in scripts/evals/discovery.py
• move df_metrics, df_metrics_10k, df_metrics_uniq_protos from preds/discovery.py to metri
  cs/discovery.py
• add test_metrics_init.py to cover metrics_df_from_yaml()
• add test_discovery_preds.py to cover df_preds, df_each_pred, df_each_err
• update plot scripts to use YAML-read metrics instead of expensive on-the-fly calculated
  df_metrics{_test_subset}

49d179f move all enums into enums.py: Files, DataFiles and Model enums were in data.py before. improves code org

7c876ec add cli.py with central argument parser for plotting scripts

• support command-line configuration for models, test subsets, energy types, and plot options
• add corresponding test suite in test_cli.py
• ensure compatible with unknown sys.argv from Jupyter kernel
• update DataFiles and Model enums to use auto() and tuple-based file path specification
• add test cases for MbdKey, Task, ModelType, Open, and TestSubset enums

c9ba797 add diatomics module for generating atomic pair-repulsion curves

• diatomics.py has functions to generate diatomic molecules and calculate potential energy and forces
• test_diatomics.py tests molecule generation and energy/force results
• support both homo-nuclear and hetero-nuclear diatomics