castep_outputs.parsers.ts_file_parser

castep_outputs.parsers.ts_file_parser#

Parse castep .ts files.

Functions

parse_ts_file(ts_file)

Parse castep .ts file.

Classes

TSFileInfo

Transition state search file info.

TSStructInfo

Structure info of the intermediate states of a TSS.
class castep_outputs.parsers.ts_file_parser.TSFileInfo[source]#

Bases: TypedDict

Transition state search file info.

confirmation: bool#

Calculation is TSS confirmation.

product: TSStructInfo#

Product info.

reagent: TSStructInfo#

Reagent info.

test: TSStructInfo#

Test info.

class castep_outputs.parsers.ts_file_parser.TSStructInfo[source]#

Bases: TypedDict

Structure info of the intermediate states of a TSS.

Notes

Also contains atom index keys of {AtomIndex: dict}

E: tuple[float, float]#

Alias of energy.

energy: tuple[float, float]#

Total Energy and Enthalpy of system in Ha.

h: ThreeByThreeMatrix#

Alias of lattice_vectors.

lattice_vectors: ThreeByThreeMatrix#

Cell vectors of system in Bohr.

castep_outputs.parsers.ts_file_parser.parse_ts_file(ts_file)[source]#

Parse castep .ts file.

Parameters:

ts_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

TSFileInfo

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