qmmd.qmcalc.tabulate
====================

.. py:module:: qmmd.qmcalc.tabulate


Attributes
----------

.. autoapisummary::

   qmmd.qmcalc.tabulate.inputDirPath


Functions
---------

.. autoapisummary::

   qmmd.qmcalc.tabulate.sortNatural
   qmmd.qmcalc.tabulate.replaceMultiple
   qmmd.qmcalc.tabulate.findVal
   qmmd.qmcalc.tabulate.writeToExcel


Module Contents
---------------

.. py:function:: sortNatural(targetList: List[str]) -> List[str]

   Sort a given list in a more natural way (e.g., 'abc2' before 'abc10').

   :param targetList: List of strings to be sorted.
   :type targetList: List[str]

   :returns: Naturally sorted list.
   :rtype: List[str]


.. py:function:: replaceMultiple(str1: str, strsToReplace: List[str], str2: str) -> str

   Replace multiple strings in str1 by str2.

   :param str1: Target string.
   :type str1: str
   :param strsToReplace: List of strings to be replaced.
   :type strsToReplace: List[str]
   :param str2: Replacement string.
   :type str2: str

   :returns: Updated string.
   :rtype: str


.. py:function:: findVal(lineList: List[str], targetStr: List[str]) -> Union[float, str]

   Find the values of interest from Gaussian output files.

   :param lineList: List of lines from the Gaussian output file (reversed).
   :type lineList: List[str]
   :param targetStr: List of target strings to search for.
   :type targetStr: List[str]

   :returns: Found value, either as a float (for energies) or a string.
   :rtype: Union[float, str]

   :raises Exception: If the target string is not found in the line list.


.. py:function:: writeToExcel(inputDirPath: str, verbose: bool = False) -> xlsxwriter.workbook.Workbook

   Tabulate the quantities of interest from Gaussian .out files to an Excel document.

   :param inputDirPath: Path to the directory containing Gaussian output files.
   :type inputDirPath: str
   :param verbose: Whether to display details of the process.
   :type verbose: bool, optional

   :returns: The xlsxwriter Workbook object.
   :rtype: Workbook


.. py:data:: inputDirPath
   :value: '/mnt/c/Users/ASUS/Documents/qmmd/src/qmmd/data/exampleXYZs'