LAMMPS Wrapper¶
Defines the LAMMPSWrapper class
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class
esteem.wrappers.lammps.
LAMMPSWrapper
[source]¶ Sets up the LAMMPS Calculator (via ASE) for Molecular Dynamics runs
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lammps_setup
(lammps_cmd=None, nprocs=None)[source]¶ Prepares run commands etc for LAMMPS calculations
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load
(seed, target=None, prefix='', suffix='', **kwargs)[source]¶ Loads an existing AMP Calculator and converts it into a PROPhet-LAMMPS calculator
seed: str
target: int
suffix: str
- kwargs: dict
- other keywords to pass to AMP.load
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geom_opt
(model, seed, calc_params, driver_tol='default', solvent=None, readonly=False)[source]¶ Runs a singlepoint calculation with the LAMMPS ASE calculator
model: ASE Atoms
seed: str
suffix: str
dummy: str
target: int or None
solvent: str or None
readonly: bool
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run_mlmd
(model, mdseed, calc_params, md_steps, md_timestep, superstep, temp, solvent=None, restart=False, readonly=False, constraints=None, continuation=None)[source]¶ Runs a Molecular Dynamics calculation with the AMP ASE calculator.
model: ASE Atoms
seed: str
target: int
suffix: str
md_steps: int
md_timestep: float
superstep: int
temp: float
target: int or None
solvent: str or None
restart: bool
readonly: bool
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singlepoint
(model, seed, calc_params, target=None, solvent=None, readonly=False)[source]¶ Runs a singlepoint calculation with the LAMMPS ASE calculator
model: ASE Atoms
seed: str
suffix: str
dummy: str
target: int or None
solvent: str or None
readonly: bool
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minimise
(solvated, minimised, seed)[source]¶ Runs a geometry optimisation calculation with the LAMMPS ASE calculator
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heatup
(minimised, heated, seed, nsteps)[source]¶ Runs a heatup temperature-ramp calculation with the LAMMPS ASE calculator
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densityequil
(heated, densityeq, seed, nsteps)[source]¶ Runs a density equilibration calculation with fixed hydrogens with the LAMMPS ASE calculator
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