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converttocom

Convert Gaussian output files into Gaussian input files

dearpygui

Dear PyGui: A fast and powerful Graphical User Interface Toolkit for Python with minimal dependencies

energysearchandsort

Finds the energy from Gaussian log files and sorts them, saving the results to a csv file

file_extractor

Given a two directory paths, this script will take every file from every folder in the first directory, and move them to the second directory.

gauss_submit

Submit gauss09 .com files for submission

gcmc_vp

generatefigurefromfile

Generate a figure of a 3d compound from .log, .xyz, and .com files.

genstride

A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G for full details.

kmc

lammps

Public development project of the LAMMPS MD software package

ligandscatter

npanalyzer

Analyzes nanoparticle absorbance spectra to find the diameter of the nanoparticles based on the offset wavelength.

pizza

Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for the LAMMPS molecular dynamics package.

poreblazer

PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from the CSD MOF.

rotapy

Make Gaussian 09 input files for the Rotamers of a given compound.

t-builder

Allows the user to generate a titration curve with arbitrarily functional titrants and analytes.

titration-curves-excel

An excel sheet which creates titration curves based on Concentration, Kas and volumes with no assumptions.

workflows-with-snakemake

Course materials for CHPC snakemake course