Supermodule containing submodules and external project to build all components

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

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

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Superbuild to make packaging simpler for Tomviz

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

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Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

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Development of the Chemical JSON data representation

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Desktop integration of high performance computing resources

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Repository for support data used by the Open Chemistry projects (including Avogadro 2)

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

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Scripts for VTK modularization

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Qt MongoDB desktop cheminformatics application - this project is no longer active

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You probably don't want to use this yet...

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Tutorial slides on the use of Tomviz

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Experiments with C++20, modules, packaging

⭐5

🖖0

Just testing out workflow stuff...

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HTTP server exposing the DataBroker API in a language agnostic way

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A web client for DataBroker server using TypeScript, React and Material UI

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

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The Q-Chem User Interface

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An experimental Qt-based GUI developed in Python for data acquisition at NSLS-II

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Web client code for the MongoChem project

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A developer-centric superbuild for Tomviz

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

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A toy example using C++14, Qt 5 and hitting supplied URLs to echo data back

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Talk for Computational Imaging track 2021

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🖖0

⭐0

🖖0

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🖖0

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Repository for building books from the open chapters

⭐0

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Just exploration of some C++ with my son, likely nothing of too much interest to the wider world

⭐0

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Provide some example JupyterLab notebooks showing off independent Open Chemistry components

⭐8

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

⭐1

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Server code for MongoChem chemical data

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Search client capable of searching multiple data repositories

⭐0

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A React Material UI based web client developed in TypeScript to enable acquisition of data on the web with bluesky

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Python input file generators for Avogadro 2

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Simple examples of using the Open Chemistry HTML molecule tags to visualize data statically

⭐0

🖖0

Very experimental podman scripts for running bluesky and friends in a pod.

⭐0

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HyperThough File Uploading using PySide2/Qt5

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Scripts to install/deploy the MongoChem server/web client

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Mirror of Visualization Toolkit repository

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An information portal for 3D atomic electron tomography data

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Qt5 PySide2 based GUI for the HEXRD library.

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Components for graphical applications that interact with bluesky libraries

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This is a mirror of the Gitlab repository. Please use Gitlab for PRs and Issues.

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⭐0

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

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Langmuir is a Monte Carlo charge dynamics simulation engine for organic semiconductors, including FETs and solar cells

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Copy of QtTesting

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Products from Working towards Sustainable Software for Science: Practice and Experiences (WSSSPE) activities

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EXPERIMENTAL components for creating and using streaming data

⭐2

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A Schema for Quantum Chemistry

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⭐0

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Toolkit for 4D STEM processing on HPC using a Python interface and C++ engine. https://stempy.readthedocs.io/

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Materials for the 2018 Avogadro Users Group Meeting

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MIDAS (Multimodal Image Data Analysis Software)

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Collection ipython profile

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User tools for the NSLS-II Science Network. Report issues to https://jira.nsls2.bnl.gov/projects/N2SNUT

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Copy of VisItBridge

⭐0

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Web components supporting the Open Chemistry project

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CMake macros and project setup scripts

⭐0

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⭐0

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NSLS-II API

⭐0

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Web components for the MongoChemWeb project, part of the Open Chemistry project

⭐0

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

⭐0

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a reveal.js slide presentation about bluesky/ophyd/databroker

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🖖1

This is an experimental prototype.

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project-wide landing page published at blueskyproject.io using GitHub Pages

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Unified API pulling data from multiple sources

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experiment orchestration and data acquisition

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Server for queueing plans

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data model for event-based data collection and analysis

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Tomographic Reconstruction in Python

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

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Insight Toolkit (ITK) -- Official Repository. ITK builds on a proven, spatially-oriented architecture for processing, segmentation, and registration of scientific images in two, three, or more dimensions.

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

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Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.

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A data management platform for the web, developed by Kitware

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Simulation Modeling Tool Kit

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A Fortran XML library

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Git conversion of the Eigen respository, largely for superbuild projects

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A C++ vectorized database acceleration library aimed to optimizing query engines and data processing systems.

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Source for my Hugo based blog

⭐1

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Tomviz documentation hosted on readthedocs.io

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More details about me and what I am up to

⭐0

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Testing git-lfs

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Avogadro superbuild project, builds Avogadro dependencies and then Avogadro itself

⭐8

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Repository for the Practicing Open Science book.

⭐5

🖖1

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

⭐1

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Tomviz conda environment

⭐0

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Apache Arrow is a multi-language toolbox for accelerated data interchange and in-memory processing

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