openmx/md format
Class: OPENMXFormat
Format for the OpenMX <https://www.openmx-square.org/>.
OpenMX (Open source package for Material eXplorer) is a nano-scale material simulation package based on DFT, norm-conserving pseudopotentials, and pseudo-atomic localized basis functions.
Note that two output files, System.Name.dat and System.Name.md, are required.
Use the openmx/md keyword argument to supply this format.
Conversions
Convert from this format to System
- dpdata.System(file_name: str, fmt: Literal['openmx/md'] = None) dpdata.system.System
- dpdata.System.from_openmx_md(file_name: str) dpdata.system.System
Read from OpenMX output.
- Parameters:
- file_namestr
file name, which is specified by a input file, i.e. System.Name.dat
- Returns:
- System
converted system
Convert from this format to LabeledSystem
- dpdata.LabeledSystem(file_name: str, fmt: Literal['openmx/md'] = None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_openmx_md(file_name: str) dpdata.system.LabeledSystem
Read from OpenMX output.
- Parameters:
- file_namestr
file name, which is specified by a input file, i.e. System.Name.dat
- Returns:
- LabeledSystem
converted system