Beast code in Giters

Matthew Zwier's starred repositories

memory_profiler

Monitor Memory usage of Python code

Language:PythonNOASSERTION4300 81 238

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Language:C++GPL-2.01043 70 1922

portable-snippets

Collection of miscellaneous portable C snippets.

Language:CNOASSERTION674 24 39

xtb

Semiempirical Extended Tight-Binding Program Package

Language:FortranLGPL-3.0565 33 480

python-colormath

A python module that abstracts common color math operations. For example, converting from CIE L*a*b to XYZ, or from RGB to CMYK

Language:PythonBSD-3-Clause454 19 78

cclib

Parsers and algorithms for computational chemistry logfiles

Language:PythonBSD-3-Clause323 20 518

dftbplus

DFTB+ general package for performing fast atomistic simulations

Language:FortranNOASSERTION322 22 317

westpa

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

Language:PythonMIT191 23 68

pytraj

Python interface of cpptraj

Language:Jupyter Notebook165 17 277

mopac

Molecular Orbital PACkage

Language:FortranLGPL-3.0113 5 79

pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

Language:PythonGPL-3.091 10 154

ColorPy

Physical color calculations in Python.

Language:PythonLGPL-2.133 4 5

FullMonte

Automated Monte Carlo Conformational Searching with Python

Language:PythonMIT17 20

awesome-cs-chem-research

An awesome repository of all code pertaining to CUDA and our research

Language:Cuda300

wexplore-westpa

A prototype of the WExplore method for WESTPA

Language:Python200

weighted_ensemble_tools

Language:Python100

ChemStuff

see name

Language:C++100