fhi_aims/output format

fhi_aims/md format

Class: FhiMDFormat

Conversions

Convert from this format to LabeledSystem

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

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

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

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

Convert this format to LabeledSystem.

Returns:

LabeledSystem

converted system