nfflr.data.vasprun_dataset

nfflr.data.vasprun_dataset#

nfflr.data.vasprun_dataset(datafiles: Iterator[Path], datadir: Path, transform: Module | None = None, diskcache: bool = False)[source]#

Construct an AtomsDataset from a collection of vasprun.xml files.

e.g. datafiles = datadir.glob(”//vasprun.xml”)