tcmu.cli_scripts package#

Submodules#

tcmu.cli_scripts.cite module#

Module containing functions for generating citations

class Docx(file='test.docx', overwrite=False)[source]#

Bases: object

Small class that handles writing to a docx file. This should and will be moved to its own module in TCMU soon.

write_paragraph(text, alignment=WD_PARAGRAPH_ALIGNMENT.LEFT)[source]#

Write a piece of text as a pragraph to this Docx file. This function will parse any HTML that is given in the text. E.g. you can use the <b></b> tags to make a piece of text bold.

open()[source]#

Open this file in Word.

format_paragraph(dois, style)[source]#

tcmu.cli_scripts.concatenate_irc module#

tcmu.cli_scripts.geo module#

Module containing functions for calculating geometrical parameters for molecules

class GeometricParameter(*values)[source]#

Bases: StrEnum

Enum class for geometric parameters

COORDINATE = 'Coordinate'#
DISTANCE = 'Distance'#
ANGLE = 'Angle'#
DIHEDRAL = 'Dihedral'#
PYRAMIDAL = 'Pyramidal'#
SUMOFANGLES = 'SumOfAngles'#

tcmu.cli_scripts.job_script module#

Module containing functions for quickly submitting geometry optimization jobs via the command line

tcmu.cli_scripts.read module#

tcmu.cli_scripts.resize_figures module#

Module containing CLI functionality for resizing pictures containing molecules

tcmu.cli_scripts.tcparser module#

tcmu.cli_scripts.workflow module#

clear_lines(n)[source]#

Module contents#