tcutility.report.formatters package#

Submodules#

tcutility.report.formatters.generic module#

class WordFormatter(*args, **kwargs)[source]#

Bases: Protocol

Base protocol for formatters that write content to a Word document. Every class with the write method should inherit from this protocol.

format(results, title=None)[source]#

Return type:: str

tcutility.report.formatters.xyz module#

class XYZData(name=None, E=None, H=None, G=None, num_imag_modes=None, imag_freqs=None, molecule=None)[source]#

Bases: object

name: Optional[str] = None#

E: Optional[float] = None#

H: Optional[float] = None#

G: Optional[float] = None#

num_imag_modes: Optional[int] = None#

imag_freqs: Optional[List[float]] = None#

molecule: Optional[Molecule] = None#

try_to_get_property(obj, prop, default_value)[source]#

Return type:: Optional[TypeVar(T)]

check_if_job_is_suitable_for_xyz_format(obj)[source]#

Only jobs that are geometry optimizations, single points, or transition state searches are suitable for XYZ format. Other calculations such as PES scans, IRCs, etc. are not suitable.

Return type:: bool

get_data_for_xyz_format(obj)[source]#

Return type:: XYZData

add_title(title)[source]#

Return type:: str

format_xyz(data, title)[source]#

Return type:: str

class StandardXYZFormatter[source]#