qmmd.qmcalc.tabulate

Attributes

inputDirPath

Functions

sortNatural(→ List[str])	Sort a given list in a more natural way (e.g., 'abc2' before 'abc10').
replaceMultiple(→ str)	Replace multiple strings in str1 by str2.
findVal(→ Union[float, str])	Find the values of interest from Gaussian output files.
writeToExcel(→ xlsxwriter.workbook.Workbook)	Tabulate the quantities of interest from Gaussian .out files to an Excel document.

Module Contents

qmmd.qmcalc.tabulate.sortNatural(targetList: List[str]) → List[str]

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

Parameters:

targetList (List[str]) – List of strings to be sorted.

Returns:

Naturally sorted list.

Return type:

List[str]

qmmd.qmcalc.tabulate.replaceMultiple(str1: str, strsToReplace: List[str], str2: str) → str

Replace multiple strings in str1 by str2.

Parameters:

• str1 (str) – Target string.

• strsToReplace (List[str]) – List of strings to be replaced.

• str2 (str) – Replacement string.

Returns:

Updated string.

Return type:

str

qmmd.qmcalc.tabulate.findVal(lineList: List[str], targetStr: List[str]) → float | str

Find the values of interest from Gaussian output files.

Parameters:

• lineList (List[str]) – List of lines from the Gaussian output file (reversed).

• targetStr (List[str]) – List of target strings to search for.

Returns:

Found value, either as a float (for energies) or a string.

Return type:

Union[float, str]

Raises:

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

qmmd.qmcalc.tabulate.writeToExcel(inputDirPath: str, verbose: bool = False) → xlsxwriter.workbook.Workbook

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

Parameters:

• inputDirPath (str) – Path to the directory containing Gaussian output files.

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

Returns:

The xlsxwriter Workbook object.

Return type:

Workbook

qmmd.qmcalc.tabulate.inputDirPath = '/mnt/c/Users/ASUS/Documents/qmmd/src/qmmd/data/exampleXYZs'