qmmd.qmcalc.admin
=================

.. py:module:: qmmd.qmcalc.admin


Attributes
----------

.. autoapisummary::

   qmmd.qmcalc.admin.inpDirPath


Functions
---------

.. autoapisummary::

   qmmd.qmcalc.admin.rmExtension
   qmmd.qmcalc.admin.makeDirForXYZs
   qmmd.qmcalc.admin.groupFilesIntoDir


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

.. py:function:: rmExtension(fileName: str) -> str

   Remove the extension of a file name.

   :param fileName: The name of the file.
   :type fileName: str

   :returns: The file name without the extension.
   :rtype: str


.. py:function:: makeDirForXYZs(inpDirPath: str, verbose: bool = False) -> None

   Generate new directories with the same name as the existing xyz files.

   :param inpDirPath: The directory path containing the xyz files.
   :type inpDirPath: str
   :param verbose: Whether to display details of the process.
   :type verbose: bool, optional


.. py:function:: groupFilesIntoDir(inpDirPath: str, verbose: bool = False) -> None

   Group files with same names (with extensions removed) into the same directories.

   :param inpDirPath: The directory path containing the files to be grouped.
   :type inpDirPath: str
   :param verbose: Whether to display details of the process.
   :type verbose: bool, optional


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