data.om.omdata.orca.recipes

data.om.omdata.orca.recipes#

Functions#

single_point_calculation(atoms, charge, spin_multiplicity)

Wrapper around QUACC's static job to standardize single-point calculations.

ase_relaxation(atoms, charge, spin_multiplicity[, xc, ...])

Wrapper around QUACC's ase_relax_job to standardize geometry optimizations.

Module Contents#

data.om.omdata.orca.recipes.single_point_calculation(atoms, charge, spin_multiplicity, xc=ORCA_FUNCTIONAL, basis=ORCA_BASIS, orcasimpleinput=None, orcablocks=None, nprocs=12, outputdir=os.getcwd(), **calc_kwargs)#

Wrapper around QUACC’s static job to standardize single-point calculations. See github.com/Quantum-Accelerators/quacc/blob/main/src/quacc/recipes/orca/core.py#L22 for more details.

Parameters:

  • atoms (Atoms) – Atoms object

  • charge (int) – Charge of system

  • spin_multiplicity (int) – Multiplicity of the system

  • xc (str) – Exchange-correlaction functional

  • basis (str) – Basis set

  • orcasimpleinput (list) – List of orcasimpleinput settings for the calculator

  • orcablocks (list) – List of orcablocks swaps for the calculator

  • nprocs (int) – Number of processes to parallelize across

  • outputdir (str) – Directory to move results to upon completion

  • calc_kwargs – Additional kwargs for the custom Orca calculator

data.om.omdata.orca.recipes.ase_relaxation(atoms, charge, spin_multiplicity, xc=ORCA_FUNCTIONAL, basis=ORCA_BASIS, orcasimpleinput=None, orcablocks=None, nprocs=12, opt_params=None, outputdir=os.getcwd(), **calc_kwargs)#

Wrapper around QUACC’s ase_relax_job to standardize geometry optimizations. See github.com/Quantum-Accelerators/quacc/blob/main/src/quacc/recipes/orca/core.py#L22 for more details.

Parameters:

  • atoms (Atoms) – Atoms object

  • charge (int) – Charge of system

  • spin_multiplicity (int) – Multiplicity of the system

  • xc (str) – Exchange-correlaction functional

  • basis (str) – Basis set

  • orcasimpleinput (list) – List of orcasimpleinput settings for the calculator

  • orcablocks (list) – List of orcablocks swaps for the calculator

  • nprocs (int) – Number of processes to parallelize across

  • opt_params (dict) – Dictionary of optimizer parameters

  • outputdir (str) – Directory to move results to upon completion

  • calc_kwargs – Additional kwargs for the custom Orca calculator