cp2kdata.block_parser.header_info module

class cp2kdata.block_parser.header_info.Cp2kInfo(version: str = None, restart: bool = None, terminated_by_request: bool = None)

Bases: object

restart: bool = None

terminated_by_request: bool = None

version: str = None

class cp2kdata.block_parser.header_info.DFTInfo(ks_type: str = None, multiplicity: str = None)

Bases: object

ks_type: str = None

multiplicity: str = None

class cp2kdata.block_parser.header_info.GlobalInfo(run_type: str = None, print_level: str = None)

Bases: object

print_level: str = None

run_type: str = None

class cp2kdata.block_parser.header_info.MDInfo(ensemble_type: str = None)

Bases: object

ensemble_type: str = None

cp2kdata.block_parser.header_info.parse_cp2k_info(filename) → Cp2kInfo

cp2kdata.block_parser.header_info.parse_dft_info(filename) → DFTInfo

cp2kdata.block_parser.header_info.parse_global_info(filename) → GlobalInfo

cp2kdata.block_parser.header_info.parse_md_info(filename)