Getting started

AMSET can be used from the command-line as a standalone program or from the Python API. In both cases, the primary input is a vasprun.xml file from a uniform band structure calculation (i.e., on a regular k-point grid and not along high-symmetry lines).

Temperature and doping ranges, scattering rates, and calculation parameters are controlled through the settings file. More details on the available settings are provided in the settings section of the documentation. An example settings file is given here.

From the command-line

AMSET can be run from the command-line using the amset run command. The help menu listing a summary of the command-line options can be printed using:

amset run -h

By default, AMSET will look for a vasprun.xml file and settings.yaml file in the current directory. A different directory can be specified using the directory option, e.g.:

amset run --directory path/to/files

Any settings specified via the command line will override those in the settings file. For example, the interpolation factor can be easily controlled using:

amset run --interpolation-factor 20

Obtaining best performance

To obtain the best performance, it is recommended to run export OMP_NUM_THREADS=1 before running AMSET. Use the nworkers setting in the settings file if you want to run AMSET using multiple cores.

From the Python API

Greater configurability is available when running AMSET from the Python API. For example, the following snippet will look for a vasprun.xml and settings.yaml file in the current directory, then run AMSET.

from amset.core.run import Runner

if __name__ == "__main__":
    runner = Runner.from_directory(directory='.')
    amset_data = runner.run()

The API allows for easy convergence of parameters. For example, the following snippet will run AMSET using multiple interpolation factors.

from amset.core.run import Runner

settings = {'interpolation_factor': 5}

if __name__ == "__main__":
    outputs = []
    for i_factor in range(10, 100, 10):
        settings["interpolation_factor"] = i_factor

        runner = Runner.from_directory(directory='.', settings_override=settings)
        outputs.append(runner.run())

When running AMSET from the API, it is not necessary to use a settings file at all. Instead the settings can be passed as a dictionary. For example:

from amset.core.run import Runner

settings = {
    "interpolation_factor": 150,
    "doping": [1e15, 1e16, 1e17, 1e18],
    "temperatures": [300],

    "deformation_potential": (6.5, 6.5),
    "elastic_constant": 190,
    "static_dielectric": 13.1,
}

if __name__ == "__main__":
    runner = Runner.from_vasprun("vasprun.xml.gz", settings)
    amset_data = runner.run()