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