pymatgen
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Parsing AIRSS results into structures
Ab initio random structure searching (AIRSS) run creates a directory of .res
result files describing final structures and some high-level properties like Pressure, Volume, Enthalpy, Symmetry for each randomly sampled crystal relaxation.
I saw https://github.com/materialsproject/pymatgen/pull/2048 by @mkhorton to add Castep IO. The ability to parse .res
files into Pymatgen structures would go well with that. How about we add support for
Structure.from_file('airss-run-1234.res')
which could be used to leverage pymatgen functionality like structure matching/grouping to analyze AIRSS results with pymatgen.
from glob import glob
from pymatgen.core import Structure
structures = []
for res_file in glob("good_castep/airss-run-*.res"):
struct = Structure.from_file(res_file)
structures.append(struct)
# start analysis