fhi_aims/md format

fhi_aims/md format#

fhi_aims/md, fhi_aims/output

Implementation: FhiMDFormat

FHI-aims molecular-dynamics or multi-step output.

FHI-aims is an all-electron electronic structure code based on numeric atom-centered orbitals.

The text-output reader extracts geometries, energies, forces, and optional virials from converged FHI-aims calculation steps.

The examples use the preferred alias fhi_aims/md; any alias listed above is equivalent.

import dpdata

# Data with energies and forces
labeled_system = dpdata.LabeledSystem("input_file", fmt="fhi_aims/md")

dpdata.LabeledSystem(file_name, md=True, begin=0, step=1, convergence_check=True, fmt: Literal['fhi_aims/md'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem(file_name, md=True, begin=0, step=1, convergence_check=True, fmt: Literal['fhi_aims/output'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_fhi_aims_md(file_name, md=True, begin=0, step=1, convergence_check=True, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_fhi_aims_output(file_name, md=True, begin=0, step=1, convergence_check=True, **kwargs) → dpdata.system.LabeledSystem

Load labeled frames from FHI-aims output.

Parameters:

file_namestr or os.PathLike: FHI-aims output file.
mdbool, default=True: Parse the output as a multi-step molecular-dynamics calculation.
beginint, default=0: Index of the first frame to load.
stepint, default=1: Load every step-th frame.
convergence_checkbool, default=True: Exclude unconverged calculation steps when enabled.
**kwargsdict: Additional format arguments accepted for API compatibility.

Returns: