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mamap

Magic Argument Parser (MAP) Remake the wheel, argument parser. Why? Don't ask...

mpi_implementations

my-first-app

mythical

An efficient kinetic Monte Carlo library. Designed to be used for creating charge transport simulations.

nwchem

NWChem: Open Source High-Performance Computational Chemistry

opv_gui

opv_montecarlocode

opv_montecarlocode_matlab_tools

Plotting tools used to analyze the output from the montecarlo code.

opv_montecarlocode_v2

parthenon-1

Parthenon AMR infrastructure

petot

This is the PEtot code originally Developed by Lin-Wang Wang.

polyhartree

Tools to automate routine computational chemistry

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

py_parallel_wrapper

This is a python script that implements naive parallelization with an executable that is passed to it. The number of parallel instances of the program are determined by setting the number of parallel processors that are available through command line arguments. Furthermore, the number of runs of the program must also be specified. If there are more runs than processors the runs will be placed in a pool.

pycgadexample

Shows a concrete implementation of Py-CGAD

pycgadexample2

A second example using PyCGAD to upload files to and from the repository or wiki.

qc_matlab_tools

Quantum Chemistry matlab tools

qc_tools

This small repository provides functionality for calculating the charge transfer integrals between two molecules.

qc_tools_docker

Docker image for QC_Tools

selectiveandsafeclasstemplatemethod

The contained code simply displays how to create a container which stores a base class that is able to selectively return the contents of the container in any type.

simple

Basically an empty repository.

slate

Slate is a Jekyll theme for GitHub Pages

spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.

testingsphinxreadthedocsaction

For testing purposes

ugly

This is the unassuming graph library, it is designed to provide some simple graph like functionality, that is easy to implement.

votca-dev-vagrantbox

A virtual development environment for running VOTCA.