PostProcessEosPressure#

class atomate2.common.jobs.eos.PostProcessEosPressure[source]#

Bases: EOSPostProcessor

Fit pressure vs. volume data to an EOS.

Parameters:

  • eos_flow_output (dict) –

    Volume, energy, and (optionally) stress and pressure data in dict form, {

    ”relax” <required> and “static” <optional>{

    “energy”: list, <required> “volume”: list, <required> “stress”: list <optional>

    }, “initial_<key>”: {“E0”: float, “V0”: float} <optional>,

    for <key> in (“relax”, “static”)

    }

  • name (str) – Name of the class

  • eos_attrs (tuple[str,...]) – Physical quantities that can enter the EOS fit

  • job_types (tuple[str,...]) – Types of jobs included in the EOS data

  • min_data_points (int or None) – Minimum number of data points needed to perform a fit.

  • specified (If only stresses are) –

  • "stress" (it is assumed that the elements of) –

  • tensors (are 3 x 3) – pressure = Trace(stress tensor)/3

  • as (and the pressure is computed) – pressure = Trace(stress tensor)/3

  • fit (The overall sign is irrelevant for a successful) –

  • sign (as the overall) –

  • stress. (of the pressure indicates internal/external) –

eval()[source]#

Fit the input data to the Birch-Murnaghan pressure EOS.

Return type:

None