`airsspy.cli.cmd_run`#

CLI commands for running AIRSS searches locally (non-jobflow, like airss.pl).

Module Contents#

`run`	Run AIRSS searches locally (non-jobflow, like airss.pl).
`run_search`	Run an AIRSS random structure search locally.
`run_crud`	Consume hopper/*.res jobs locally, like crud.pl.
`run_relax`	Relax existing cell files locally.
`run_sp`	Run single-point calculations on existing cell files.

airsspy.cli.cmd_run.run()#: Run AIRSS searches locally (non-jobflow, like airss.pl).

airsspy.cli.cmd_run.run_search(seed, nmax, code, exe, workdir, keep, pack, build_only, pressure, max_iterations, build_timeout, cluster, mpinp, walltime_buffer, formulas, formula_elements, formula_max_coeff, formula_target_volumes, formula_oxidation_states, no_formula_charge_neutral, formula_diagnose, prune, prune_pool_size, prune_keep_fraction, prune_dedup_tol, prune_fingerprint_cutoff, prune_stable_window, prune_mean_abs_tol, prune_median_abs_tol, prune_zweight, prune_keep_rejected, potcar_dir, potcar_map_values)#: Run an AIRSS random structure search locally.

airsspy.cli.cmd_run.run_crud(code, exe, workdir, num, nostop, cycle, keep, singlepoint, pressure, max_iterations, cluster, mpinp, walltime_buffer, calculator_spec, optimizer, fmax, device, batch_size, potcar_dir, potcar_map_values)#: Consume hopper/*.res jobs locally, like crud.pl.

airsspy.cli.cmd_run.run_relax(cell, seed, code, exe, workdir, keep, pack, singlepoint, pressure, max_iterations, cluster, mpinp, walltime_buffer, calculator_spec, optimizer, fmax, device, batch_size, debug, potcar_dir, potcar_map_values)#: Relax existing cell files locally.

airsspy.cli.cmd_run.run_sp(cell, seed, code, exe, workdir, keep, pack, walltime_buffer, calculator_spec, device, batch_size, pressure, potcar_dir, potcar_map_values)#: Run single-point calculations on existing cell files.