Marcus D. Hanwell

Login: cryos

Company: @Kitware

Location: Rexford, NY, USA

Bio: Developer of @OpenChemistry projects, including Avogadro and Tomviz, open science advocate, mainly using C++, Python, CMake, HTML5

Blog: https://cryos.net/

Blog: https://cryos.net/

Member of

1. Avogadro Project
2. Kitware, Inc.
3. Open Babel
4. Open Chemistry
5. Practicing Open Science

Repositories

avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.

avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogadro-squared

Avogadro superbuild project, builds Avogadro dependencies and then Avogadro itself

avogadro-super

First attempt at a Git super project - contains Avogadro and OpenBabel

avogadro-swireengine

A simple wire engine plugin example project built against the installed Avogadro library

AvogadroVTK

Avogadro VTK extension, primarily using the volume rendering from VTK to look at electronic structure

blog

Source for my Hugo based blog

chemicaljson

Development of the Chemical JSON data representation

CMP

CMake macros and project setup scripts

DREAM3D

Problem solving environment for materials data analytics, based on the managing framework SIMPL

eigen

Git conversion of the Eigen respository, largely for superbuild projects

fox

A Fortran XML library

girder

A data management platform for the web

hugo-icarus-theme

Port of Ruipeng Zhang's Hexo theme Icarus to Hugo.

lfs

Testing git-lfs

manchester-tomviz-2017

null

molequeue

Desktop integration of high performance computing resources

openbabel

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

openchemistry

Supermodule containing submodules and external project to build all components

openqube

Open quantum processing library, read output files, generate MOs and electron density cubes.

QC_JSON_Schema

A JSON Schema for Quantum Chemistry

QtTesting

null

QUI

The Q-Chem User Interface

scipy-tomviz-2017

null

SIMPL

C++ library for managing, archiving and analyzing multimodal data in many dimensions

SMTK

Simulation Modeling Tool Kit

spglib

C library for finding and handling crystal symmetries

tomviz

Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data

tomviz-superbuild

Superbuild to make packaging simpler for tomviz

TomvizToolbox

DREAM3D Plugin to remote control Tomviz (http://www.tomviz.org)

tomviztutorial

Tutorial slides on the use of Tomviz

tomvizweb

Tomviz web code supporting the Tomviz desktop application for web export of data

VTK

Visualization Toolkit

vtk-modularization

Scripts for VTK modularization

Commits To