airsspy.cli.cmd_rank#
CLI command for ranking AIRSS structures by energy.
Module Contents#
Functions#
Rank structures by enthalpy per formula unit. |
API#
- airsspy.cli.cmd_rank.rank(files, top_n, delta_e, formula, filter_name, formula_units, species_number, ions_number, prune_pathological, pathology_tail_fraction, pathology_sigma_factor, pathology_trim_count, pathology_min_tail_size, absolute, long_labels, summary, unite, unite_output, unite_output_format, unite_ethresh, maxwell, element_list, plot_path, input_format, fingerprint_cutoff, unite_zweight, ext_pressure, symprec, energy_field, label_field, pressure_field)#
Rank structures by enthalpy per formula unit.
Reads SHELX .res files from stdin and/or FILE arguments. For extxyz files, energy, label and pressure are auto-detected from atoms.info / calculator. Override with –energy-field, –label-field, –pressure-field.
Example usage:
cat *.res | ap rank ap rank *.res -t 20 ap rank structures.xyz –input-format extxyz ap rank structures.xyz –label-field structure_id cat packed.res | ap rank -de 0.05 -f SiO2 cat *.res | ap rank -u 0.1 -s cat *.res | ap rank -m -el Si,O cat *.res | ap rank -m -el Si,O –plot hull.html