MultiMDMaker

class atomate2.vasp.flows.md.MultiMDMaker(name='multi md', md_makers=<factory>)

Bases: Maker

Maker to perform an MD run split in several steps.

Parameters:

• name (str) – Name of the flows produced by this maker.

• md_makers (.BaseVaspMaker) – Maker to use to generate the first relaxation.

make(structure, prev_dir=None, prev_traj_ids=None)

Create a flow with several chained MD runs.

Parameters:

• structure (.Structure) – A pymatgen structure object.

• prev_dir (str or Path or None) – A previous VASP calculation directory to copy output files from.

• prev_traj_ids (a list of ids of job identifying previous steps of the) – MD trajectory.

Returns:

A flow containing n_runs MD calculations.

Return type:

Flow

restart_from_uuid(md_ref)

Create a flow from the output reference of another MultiMDMaker.

The last output will be used as the starting point and the reference to all the previous steps will be included in the final document.

Parameters:

md_ref (str or OutputReference) – The reference to the output of another MultiMDMaker

Return type:

A flow containing n_runs MD calculations.

classmethod from_parameters(nsteps, time_step, n_runs, ensemble, start_temp, end_temp=None, **kwargs)

Create an instance of the Maker based on the standard parameters.

Set values in the Flow maker, the Job Maker and the VaspInputGenerator, using them to create the final instance of the Maker.

Parameters:

• nsteps (int) – Number of time steps for simulations. The VASP NSW parameter.

• time_step (float) – The time step (in femtosecond) for the simulation. The VASP POTIM parameter.

• n_runs (int) – Number of MD runs in the flow.

• ensemble (str) – Molecular dynamics ensemble to run. Options include nvt, nve, and npt.

• start_temp (float) – Starting temperature. The VASP TEBEG parameter.

• end_temp (float or None) – Final temperature. The VASP TEEND parameter. If None the same as start_temp.

• kwargs – Other parameters passed

Return type:

A MultiMDMaker