MFSJMenger/theodore-qc
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
Repositories
MFSJMenger/pyberny
Molecular structure optimizer
MFSJMenger/py_setuptools
modified setuptools for external libraries
MFSJMenger/pysurf
A Framework for Database Accelerated Quantum Chemistry
MFSJMenger/cluegen
Get a clue, get some code
MFSJMenger/ezSpectrum
MFSJMenger/xtb
Semiempirical Extended Tight-Binding Program Package
MFSJMenger/MFSJMenger
MFSJMenger/gifs_release
Contains all release versions of gifs
MFSJMenger/optking
optking: A Python version of the PSI4 geometry optimization program by R.A. King
MFSJMenger/janet
A dynamic language and bytecode vm
MFSJMenger/pySpawn17
A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
MFSJMenger/monad
Simple monads with sample program written in javascript, python, ruby, scala and swift.
MFSJMenger/practical-python
Practical Python Programming (course by @dabeaz)
MFSJMenger/vim-surround
surround.vim: quoting/parenthesizing made simple
MFSJMenger/MDI_Library
A library that enables code interoperability via the MolSSI Driver Interface.
MFSJMenger/test
MFSJMenger/cpp-d4
C++ port of DFT-D4
MFSJMenger/openpathsampling
An open source Python framework for transition interface and path sampling calculations.
MFSJMenger/kilo
A text editor in less than 1000 LOC with syntax highlight and search.
MFSJMenger/annoy
Approximate Nearest Neighbors in C++/Python optimized for memory usage and loading/saving to disk
MFSJMenger/linenoise
A small self-contained alternative to readline and libedit
MFSJMenger/dftd4
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
MFSJMenger/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
MFSJMenger/deck.js
Modern HTML Presentations
MFSJMenger/pbc
Proteced/Non-overwritable class methods for Python
MFSJMenger/h2m-Autofortran-Tool
MFSJMenger/dftbplus
DFTB+ general package for performing fast atomistic simulations
MFSJMenger/shell-workshop
Materials from my Strange Loop 2014 workshop, Let's Build a Shell!
MFSJMenger/Catch2
A modern, C++-native, header-only, test framework for unit-tests, TDD and BDD - using C++11, C++14, C++17 and later (or C++03 on the Catch1.x branch)