EOSPostProcessor

class atomate2.common.jobs.eos.EOSPostProcessor[source]

Bases: MSONable

Fit data to an EOS.

namestr

Name of the class

eos_attrstuple[str,…]

Physical quantities that can enter the EOS fit

job_typestuple[str,…]

Types of jobs included in the EOS data

min_data_pointsint or None

Minimum number of data points needed to perform a fit.

sort_by_quantity(quantity='volume')[source]

Sort input data by given kwarg.

Parameters:

quantity (str = "volume") – kwarg to sort by

Return type:

None

eval()[source]

Fit the EOS according to a user-implemented function.

Return type:

None

fit(eos_flow_output)[source]

Fit the 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”)

}

Return type:

None

make(eos_flow_output)[source]

Run the fit as a jobflow job.

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”)

}

Return type:

Job