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