core
Core recipes for Lennard-Jones Potential.
NOTE: This set of minimal recipes is mainly for demonstration purposes
freq_job ¶
freq_job(
atoms: Atoms,
energy: float = 0.0,
temperature: float = 298.15,
pressure: float = 1.0,
vib_kwargs: VibKwargs | None = None,
copy_files: (
SourceDirectory
| dict[SourceDirectory, Filenames]
| None
) = None,
**calc_kwargs
) -> VibThermoSchema
Run a frequency job and calculate thermochemistry.
Parameters:
-
atoms
(Atoms
) –Atoms object
-
energy
(float
, default:0.0
) –Potential energy in eV. If 0, then the output is just the correction.
-
temperature
(float
, default:298.15
) –Temperature in Kelvins.
-
pressure
(float
, default:1.0
) –Pressure in bar.
-
vib_kwargs
(VibKwargs | None
, default:None
) –Dictionary of kwargs for the ase.vibrations.Vibrations class.
-
copy_files
(SourceDirectory | dict[SourceDirectory, Filenames] | None
, default:None
) –Files to copy (and decompress) from source to the runtime directory.
-
**calc_kwargs
–Dictionary of custom kwargs for the LJ calculator. Set a value to
quacc.Remove
to remove a pre-existing key entirely. For a list of available keys, refer to the [ase.calculators.lj.LennardJones] calculator.
Returns:
-
VibThermoSchema
–Dictionary of results, specified in quacc.schemas.ase.summarize_vib_and_thermo. See the type-hint for the data structure.
Source code in quacc/recipes/lj/core.py
relax_job ¶
relax_job(
atoms: Atoms,
opt_params: OptParams | None = None,
copy_files: (
SourceDirectory
| dict[SourceDirectory, Filenames]
| None
) = None,
**calc_kwargs
) -> OptSchema
Function to carry out a geometry optimization.
Parameters:
-
atoms
(Atoms
) –Atoms object
-
opt_params
(OptParams | None
, default:None
) –Dictionary of custom kwargs for the optimization process. For a list of available keys, refer to quacc.runners.ase.run_opt.
-
copy_files
(SourceDirectory | dict[SourceDirectory, Filenames] | None
, default:None
) –Files to copy (and decompress) from source to the runtime directory.
-
**calc_kwargs
–Custom kwargs for the LJ calculator. Set a value to
quacc.Remove
to remove a pre-existing key entirely. For a list of available keys, refer to the [ase.calculators.lj.LennardJones] calculator.
Returns:
-
OptSchema
–Dictionary of results, specified in quacc.schemas.ase.summarize_run. See the type-hint for the data structure.
Source code in quacc/recipes/lj/core.py
static_job ¶
static_job(
atoms: Atoms,
copy_files: (
SourceDirectory
| dict[SourceDirectory, Filenames]
| None
) = None,
**calc_kwargs
) -> RunSchema
Function to carry out a static calculation.
Parameters:
-
atoms
(Atoms
) –Atoms object
-
copy_files
(SourceDirectory | dict[SourceDirectory, Filenames] | None
, default:None
) –Files to copy (and decompress) from source to the runtime directory.
-
**calc_kwargs
–Dictionary of custom kwargs for the LJ calculator. Set a value to
quacc.Remove
to remove a pre-existing key entirely. For a list of available keys, refer to the [ase.calculators.lj.LennardJones] calculator.
Returns:
-
RunSchema
–Dictionary of results, specified in quacc.schemas.ase.summarize_run. See the type-hint for the data structure.