asr.c2db.chc

Summary

This is the documentation for asr.c2db.chc-recipe. This recipe is comprised of a single instruction, namely:

Run this recipe through the CLI interface

$ asr run asr.c2db.chc

or as a python module

$ python -m asr.c2db.chc

Steps

asr.c2db.chc

asr.c2db.chc.main(dbs, atoms, reactant='O')[source]
Parameters

  • dbs (List[str]) –

  • atoms (ase.atoms.Atoms) –

  • reactant (str) –

Return type

asr.c2db.chc.Result

class asr.c2db.chc.Result(_intermediates, intermediates, _reactant_ref, mu_measure, _matref, material_info, reactant, _refs)[source]
Parameters

  • _intermediates (List[dict]) –

  • intermediates (List[asr.c2db.chc.Intermediate]) –

  • _reactant_ref (dict) –

  • mu_measure (float) –

  • _matref (dict) –

  • material_info (str) –

  • reactant (str) –

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

property intermediates: List[asr.c2db.chc.Intermediate]

List of intermediates along convex hull cut.

property material_info: str

Reference

property mu_measure: float

Mu stability measure.

property reactant: str

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