asr.chc

Contents

Summary

This is the documentation for asr.chc-recipe. This recipe is comprised of a single instruction, namely:

Run this recipe through the CLI interface

$ asr run asr.chc

or as a python module

$ python -m asr.chc

Steps

asr.chc

asr.chc.main(dbs, atoms, reactant='O')[source]
Parameters
Return type

asr.chc.Result

class asr.chc.Result(_reactant_ref, reactant, _intermediates, intermediates, mu_measure, _refs, _matref, material_info)[source]
Parameters
  • _reactant_ref (dict) –

  • reactant (str) –

  • _intermediates (List[dict]) –

  • intermediates (List[asr.chc.Intermediate]) –

  • mu_measure (float) –

  • _refs (List[Tuple[ase.formula.Formula, float]]) –

  • _matref (dict) –

  • material_info (str) –

property intermediates: List[asr.chc.Intermediate]

List of intermediates along convex hull cut.

Return type

typing.List[asr.chc.Intermediate]

property material_info: str

Reference

Return type

str

property mu_measure: float

Mu stability measure.

Return type

float

property reactant: str

Name of reactant to calculate cut against. E.g. “O”.

Return type

str