qmmd.qmcalc.admin

Attributes

inpDirPath

Functions

rmExtension(→ str)	Remove the extension of a file name.
makeDirForXYZs(→ None)	Generate new directories with the same name as the existing xyz files.
groupFilesIntoDir(→ None)	Group files with same names (with extensions removed) into the same directories.

Module Contents

qmmd.qmcalc.admin.rmExtension(fileName: str) → str

Remove the extension of a file name.

Parameters:

fileName (str) – The name of the file.

Returns:

The file name without the extension.

Return type:

str

qmmd.qmcalc.admin.makeDirForXYZs(inpDirPath: str, verbose: bool = False) → None

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

Parameters:

• inpDirPath (str) – The directory path containing the xyz files.

• verbose (bool, optional) – Whether to display details of the process.

qmmd.qmcalc.admin.groupFilesIntoDir(inpDirPath: str, verbose: bool = False) → None

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

Parameters:

• inpDirPath (str) – The directory path containing the files to be grouped.

• verbose (bool, optional) – Whether to display details of the process.

qmmd.qmcalc.admin.inpDirPath = '/mnt/c/Users/ASUS/Documents/qmmd/src/qmmd/data/exampleXYZs'