-
Add
sys.path.append('/path/to/package')
to the top of the python script. -
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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Gaussian utility Package
License: MIT License