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Package with different functions to apply to Gaussian output files

CREATED BY ALI ABOU TAKA

Date Modified: May 29 2023

Two options to install / use the package:

  1. Add sys.path.append('/path/to/package') to the top of the python script.

  2. Use pip pip install -i https://test.pypi.org/simple/ AATGaussPackage.

                               READ BELOW
                                 ----------
             These are the different fucntions in this package.
             --------------------------------------------------
    
             1) AllFileList:   Generate a list of all files in the
                               current directory. It takes one argument
                               only, "the directory".
    
             2) LogFileList:   It generates a list of log files in the
                               current directory. It takes one argument
                               only, "the directory".
    
             3) InputFileList: Generate a list of inputed files in the
                               current directory provided by the user.
                               It takes one argumentonly, "the directory".
    
             4)Input_or_       Generate a list of inputed files or all
               allLog_         files in the library. It takes one argument
               FileList:       only, "the directory".
                               Accepted switches: -f
    
             4) PlotEnrg:      Plot the energy at each SCF vs the number
                               of SCF cycles. It takes two arguments: the
                               directory and list of log files
                               AllFileList function can be used to
                               generate the list of files, as the function
                               will only take log files.
                               Accepted switches: -fn, -ff, -lw, -ms, -fs
                              -xmn, -xmx, -al, -aw
    
             5) PlotDIIS:     Plot the DIIS error at each SCF vs the
                              number of SCF cycles. It takes two arguments:
                              the directory and list of log files
                              AllFileList function can be used to
                              generate the list of files, as the function
                              will only take log files.
                              Accepted switches: -fn, -ff, -lw, -ms, -fs
                              -xmn, -xmx, -al, -aw
    
             6) PlotRMSDP:    Plot the RMSDP at each SCF vs the number
                              of SCF cycles. It takes two arguments: the
                              directory and list of log files
                              AllFileList function can be used to
                              generate the list of files, as the function
                              will only take log files.
                              Accepted switches: -fn, -ff, -lw, -ms, -fs
                              -xmn, -xmx, -al,-aw
    
             7) PlotNvirt:    Plot the N_virt metric for pimom methods
                              vs the number of SCF cycles. It takes three
                              arguments: the directory, list of log files,
                              and a string for either 'Alpha' or 'Beta'.
                              AllFileList function can be used to
                              generate the list of files, as the function
                              will only take log files.
                              Accepted switches: -fn, -ff, -lw, -ms, -fs
                              -xmn, -xmx, -al, -aw
    
             8) PlotFC:       Plot FC of log files and exp files.
                              It takes two arguments: the directory
                              and list of files (log + csv file).
                              The list of files are further categorized
                              based on their extension.
                              AllFileList function can be used to
                              generate the list of files.
                              Accepted switches: -fn, -ff, -lw, -ms, -fs, -s,
                              -ns, -xmx, -al, -u, -esf, -ph
    
            9) MergeDataF:    This Function will merge data files (.dat) into one
                              csv file.
                              Accepted switches: -efn
    
            10) SCFEtopd:     This function grabs SCF Energy of single point calculations
                              and create a pd df of log files in a given list.
                              Accepted switches: -ocsv
    
            11) TDEtopd:      This function grabs Energy of the last reported excited state
                              and create a pd df of log files in a given list.
                              Accepted switches: -ocsv
    
            12) Plotcsv:      This function plot csv files in a given list.
                              Accepted switches: -fn, -ff, -a, -lw, -ms, -fs, -al, -sl
    
            13) PlotFCTrans:  This Function will plot the FC of Photodetachment using the
                              reported transitions in Gaussian log file and not the x and y
                              coordinates.
                              Accepted switches: -fn, -ff, -lw, -ms, -fs, -s,
                              -ns, -xmx, -al, -u, -ph, -esf
    
            14) PlotUVGauss:  This Function will plot the UV spectrum from Gaussian log files
                              Accepted switches: -fn, -ff, -lw, -ms, -fs, -s, -ns, -xmx, -al,
                              -u, -ph, -esf, -gp, -sd
    
            If you encounter any problem with using this package,
            please contact Ali Abou Taka at [email protected].
            Check the usage of each argument before using it.
             ------------------------------------------------------
    

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