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2015_softwareschool

Notes for the Software Summer School at Virginia Tech

analyze_spectra

Python scripts to analyze UV and IR spectra from output of electronic calculations

analyzephenolmd

Programas y scripts para el proyecto de los agregados del fenol

cclib

Parsers and algorithms for computational chemistry logfiles

compchemlab_jupyter

Practical session for computational chemistry lab in Physical Chemistry using Jupyter Notebooks

fcc_analyzer

GUI to analyze TI spectra from FCclasses calculations

fcc_tools

Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)

gau_subs_gau

Interface to get energy, gradient and Hessian as the difference of 2 Gaussians sub-jobs using external kwd

gitintro

graph_tools

Simple tools to manipulate plot data

gro_gau_interface

Bash interface to get the energy, gradient, Hessian and dipole derivatives from Gromacs into a Gaussian run using the External keyword

gromacs2016_couplings

Gromacs 2016 with coupling potentials

gromacs2019_couplings

Gromacs 2019 with coupling potentials

gromacs455_couplings

Modified Gromacs 4.5.5, including explicit coupling terms

homogenize_fonts

A tools to homogenize font sizes in xmgrace files

kinetic_trr

Compute kinetic energy per atom along a trr trajectory file

libxc

Clone of Libxc to have it on github

molecular-tools

Basic tools for molecular modeling manipulations

moodlequestionsmanager

Python tools to manage Moodle Quizzes. Based on moodlexport module

moodlexport

A small tool to export latex/python driven text into questions in Moodle tests

my_psi4_plugins

Psi4 plugins

nglview-psi4_tutorial

Simple NGLview steps to analyze Psi4 (QM) calculations, including ipywidgets

processed2standalone

Generate stand alone GROMACS topology from processed one (generated with grompp)

psi4gui

A jupyter/voila interface to Psi4

python-notes-tccm

Copy of the main repo from @KimikaTeorikoa

queue_emulator

Bash scripts to simulate a queue system on a single node

statthermo

Simple programs for statistical thremodynamics stuff

tfg_tools

traj2oniom

Python script to generate ONIOM (Gaussian) inputs from MD trajectory and topology

xmgrace_parser

python module for modifying xmgrace agr file interactively in ipython