airsspy.cli.cmd_tools#
CLI commands for miscellaneous tools.
Module Contents#
Functions#
Collection of utility tools. |
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Modify the structure of a CELL file using another. |
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Build a raw minsep/volume dataset from MP documents. |
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Keep one minsep/volume row per reduced formula. |
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Train the lightweight baseline volume/minsep predictor. |
API#
- airsspy.cli.cmd_tools.tools(ctx)#
Collection of utility tools.
- airsspy.cli.cmd_tools.modcell(base_cell, other_cell)#
Modify the structure of a CELL file using another.
BASE_CELL is the template cell file. OTHER_CELL is the file providing the new structure (any ASE-supported format).
- airsspy.cli.cmd_tools.volume_minsep_build_dataset(mp_docs, output, progress)#
Build a raw minsep/volume dataset from MP documents.
- airsspy.cli.cmd_tools.volume_minsep_curate_dataset(dataset, mp_docs, output)#
Keep one minsep/volume row per reduced formula.
- airsspy.cli.cmd_tools.volume_minsep_train_baseline(dataset, output_dir, seed, pair_min_count, volume_alpha_grid, minsep_alpha_grid, max_volume_rows, max_pair_rows)#
Train the lightweight baseline volume/minsep predictor.