|
β63
π43
|
|
openchemistry
Supermodule containing submodules and external project to build all components
|
CMake
C
|
π¨βπ»π 447 |
β63 |
π43 |
tomviz π¨βπ»π 1383
Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
CMake
C++
Python
Shell
Dockerfile
|
β297
π82
|
|
tomviz
Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
|
CMake
C++
Python
Shell
Dockerfile
C
Batchfile
|
π¨βπ»π 1383 |
β297 |
π82 |
avogadrolibs π¨βπ»π 1098
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
CMake
C++
Python
GLSL
Shell
|
β379
π156
|
|
avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
|
CMake
C++
Python
GLSL
Shell
Perl
C
|
π¨βπ»π 1098 |
β379 |
π156 |
|
β9
π12
|
|
|
CMake
Python
Shell
QMake
Objective-C++
AppleScript
Dockerfile
|
π¨βπ»π 325 |
β9 |
π12 |
avogadroapp π¨βπ»π 297
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
CMake
C++
Python
Shell
Objective-C++
|
β135
π57
|
|
avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
|
CMake
C++
Python
Shell
Objective-C++
Perl
|
π¨βπ»π 297 |
β135 |
π57 |
avogadro π¨βπ»π 1165
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.
CMake
C++
Shell
QMake
Python
|
β294
π146
|
|
avogadro
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.
|
CMake
C++
Shell
QMake
Python
C
GLSL
NSIS
Ruby
Batchfile
Makefile
Perl
|
π¨βπ»π 1165 |
β294 |
π146 |
|
β52
π13
|
|
chemicaljson
Development of the Chemical JSON data representation
|
Python
|
π¨βπ»π 23 |
β52 |
π13 |
|
β21
π20
|
|
molequeue
Desktop integration of high performance computing resources
|
CMake
C++
Python
Shell
|
π¨βπ»π 290 |
β21 |
π20 |
|
β3
π8
|
|
avogadrodata
Repository for support data used by the Open Chemistry projects (including Avogadro 2)
|
Shell
Python
|
π¨βπ»π 39 |
β3 |
π8 |
|
β6
π6
|
|
|
Perl
Shell
C
C++
|
π¨βπ»π 48 |
β6 |
π6 |
|
β5
π3
|
|
openqube
Open quantum processing library, read output files, generate MOs and electron density cubes.
|
C
C++
|
π¨βπ»π 33 |
β5 |
π3 |
|
β2
π0
|
|
|
Shell
Python
|
π¨βπ»π 44 |
β2 |
π0 |
|
β3
π3
|
|
|
Python
|
π¨βπ»π 15 |
β3 |
π3 |
|
β14
π4
|
|
mongochem
Qt MongoDB desktop cheminformatics application - this project is no longer active
|
CMake
C++
Python
Shell
|
π¨βπ»π 163 |
β14 |
π4 |
|
β0
π1
|
|
|
Python
|
π¨βπ»π 26 |
β0 |
π1 |
|
β0
π1
|
|
|
JavaScript
CSS
HTML
|
π¨βπ»π 24 |
β0 |
π1 |
|
β5
π0
|
|
angohr
Experiments with C++20, modules, packaging
|
CMake
C++
|
π¨βπ»π 14 |
β5 |
π0 |
|
β0
π0
|
|
|
TeX
Jinja
Python
|
π¨βπ»π 32 |
β0 |
π0 |
|
β0
π4
|
|
|
Python
|
π¨βπ»π 17 |
β0 |
π4 |
|
β0
π3
|
|
databroker-client
A web client for DataBroker server using TypeScript, React and Material UI
|
HTML
TypeScript
Emacs Lisp
JavaScript
|
π¨βπ»π 8 |
β0 |
π3 |
|
β2
π1
|
|
AvogadroVTK
Avogadro VTK extension, primarily using the volume rendering from VTK to look at electronic structure
|
C++
|
π¨βπ»π 8 |
β2 |
π1 |
|
β1
π1
|
|
QUI
The Q-Chem User Interface
|
C++
|
π¨βπ»π 5 |
β1 |
π1 |
|
β0
π0
|
|
tomoco
An experimental Qt-based GUI developed in Python for data acquisition at NSLS-II
|
Python
|
π¨βπ»π 3 |
β0 |
π0 |
|
β7
π9
|
|
|
JavaScript
HTML
CSS
Dockerfile
|
π¨βπ»π 133 |
β7 |
π9 |
|
β0
π0
|
|
|
CMake
|
π¨βπ»π 9 |
β0 |
π0 |
|
β2
π0
|
|
avogadro-swireengine
A simple wire engine plugin example project built against the installed Avogadro library
|
C++
|
π¨βπ»π 6 |
β2 |
π0 |
|
β0
π0
|
|
qnetworktoy
A toy example using C++14, Qt 5 and hitting supplied URLs to echo data back
|
CMake
C++
|
π¨βπ»π 4 |
β0 |
π0 |
|
β0
π0
|
|
|
CSS
SCSS
HTML
JavaScript
|
π¨βπ»π 2 |
β0 |
π0 |
|
β0
π0
|
|
|
HTML
JavaScript
|
π¨βπ»π 1 |
β0 |
π0 |
|
β0
π0
|
|
|
JavaScript
CSS
HTML
|
π¨βπ»π 8 |
β0 |
π0 |
|
β0
π0
|
|
|
JavaScript
CSS
HTML
|
π¨βπ»π 1 |
β0 |
π0 |
|
β0
π0
|
|
BookBuilder
Repository for building books from the open chapters
|
TeX
Jinja
Python
|
π¨βπ»π 1 |
β0 |
π0 |
cppx π¨βπ»π 1
Just exploration of some C++ with my son, likely nothing of too much interest to the wider world
CMake
C++
|
β0
π0
|
|
cppx
Just exploration of some C++ with my son, likely nothing of too much interest to the wider world
|
CMake
C++
|
π¨βπ»π 1 |
β0 |
π0 |
|
β8
π2
|
|
jupyter-examples
Provide some example JupyterLab notebooks showing off independent Open Chemistry components
|
Jupyter Notebook
|
π¨βπ»π 10 |
β8 |
π2 |
|
β1
π3
|
|
tomvizweb
Tomviz web code supporting the Tomviz desktop application for web export of data
|
JavaScript
HTML
|
π¨βπ»π 9 |
β1 |
π3 |
|
β15
π7
|
|
|
Python
Jupyter Notebook
Dockerfile
|
π¨βπ»π 80 |
β15 |
π7 |
|
β0
π0
|
|
metasearch
Search client capable of searching multiple data repositories
|
Python
Jupyter Notebook
|
π¨βπ»π 16 |
β0 |
π0 |
bluesky-webclient π¨βπ»π 36
A React Material UI based web client developed in TypeScript to enable acquisition of data on the web with bluesky
Shell
HTML
TypeScript
Emacs Lisp
JavaScript
|
β7
π7
|
|
bluesky-webclient
A React Material UI based web client developed in TypeScript to enable acquisition of data on the web with bluesky
|
Shell
HTML
TypeScript
Emacs Lisp
JavaScript
Dockerfile
|
π¨βπ»π 36 |
β7 |
π7 |
|
β5
π14
|
|
|
Python
CMake
|
π¨βπ»π 7 |
β5 |
π14 |
|
β0
π0
|
|
html-molecule
Simple examples of using the Open Chemistry HTML molecule tags to visualize data statically
|
HTML
CSS
JavaScript
|
π¨βπ»π 5 |
β0 |
π0 |
|
β0
π11
|
|
bluesky-pods
Very experimental podman scripts for running bluesky and friends in a pod.
|
Python
Shell
HTML
Jupyter Notebook
|
π¨βπ»π 13 |
β0 |
π11 |
|
β2
π3
|
|
MetaForge
HyperThough File Uploading using PySide2/Qt5
|
CMake
Python
Jupyter Notebook
CSS
Batchfile
Shell
|
π¨βπ»π 14 |
β2 |
π3 |
|
β7
π8
|
|
|
Python
Shell
Dockerfile
Jupyter Notebook
HTML
|
π¨βπ»π 30 |
β7 |
π8 |
|
β1753
π948
|
|
VTK
Mirror of Visualization Toolkit repository
|
Shell
CMake
C++
Python
C
Tcl
GLSL
Java
Objective-C
Objective-C++
Slash
Perl
JavaScript
Lex
Yacc
Ragel
Kit
HTML
Dockerfile
PowerShell
QML
CSS
|
π¨βπ»π 1972 |
β1753 |
π948 |
|
β5
π2
|
|
|
HTML
CSS
JavaScript
Python
Dockerfile
Shell
Mako
|
π¨βπ»π 14 |
β5 |
π2 |
|
β12
π7
|
|
hexrdgui
Qt5 PySide2 based GUI for the HEXRD library.
|
Python
Batchfile
Shell
CMake
AppleScript
|
π¨βπ»π 77 |
β12 |
π7 |
|
β5
π18
|
|
bluesky-widgets
Components for graphical applications that interact with bluesky libraries
|
Python
Jupyter Notebook
Shell
|
π¨βπ»π 18 |
β5 |
π18 |
|
β0
π0
|
|
|
JavaScript
HTML
CSS
|
π¨βπ»π 4 |
β0 |
π0 |
|
β7
π12
|
|
QtTesting
This is a mirror of the Gitlab repository. Please use Gitlab for PRs and Issues.
|
C++
C
Python
CMake
|
π¨βπ»π 7 |
β7 |
π12 |
|
β0
π0
|
|
|
C++
Shell
C
|
π¨βπ»π 2 |
β0 |
π0 |
openbabel π¨βπ»π 85
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
CMake
C++
Perl
Shell
XSLT
|
β615
π331
|
|
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
|
CMake
C++
Perl
Shell
XSLT
C
R
Java
PHP
HTML
Python
Ruby
Scala
Batchfile
POV-Ray SDL
C#
SWIG
|
π¨βπ»π 85 |
β615 |
π331 |
langmuir π¨βπ»π 21
Langmuir is a Monte Carlo charge dynamics simulation engine for organic semiconductors, including FETs and solar cells
Makefile
Python
Shell
CSS
C++
|
β12
π8
|
|
langmuir
Langmuir is a Monte Carlo charge dynamics simulation engine for organic semiconductors, including FETs and solar cells
|
Makefile
Python
Shell
CSS
C++
C
HTML
CMake
QMake
GLSL
|
π¨βπ»π 21 |
β12 |
π8 |
|
β0
π0
|
|
|
CMake
C
C++
Python
|
π¨βπ»π 14 |
β0 |
π0 |
meetings π¨βπ»π 14
Products from Working towards Sustainable Software for Science: Practice and Experiences (WSSSPE) activities
Makefile
TeX
Shell
Python
|
β17
π34
|
|
meetings
Products from Working towards Sustainable Software for Science: Practice and Experiences (WSSSPE) activities
|
Makefile
TeX
Shell
Python
|
π¨βπ»π 14 |
β17 |
π34 |
|
β2
π4
|
|
bluesky-live
EXPERIMENTAL components for creating and using streaming data
|
Python
Shell
|
π¨βπ»π 2 |
β2 |
π4 |
|
β80
π29
|
|
|
Makefile
Python
|
π¨βπ»π 2 |
β80 |
π29 |
|
β0
π5
|
|
|
Python
|
π¨βπ»π 1 |
β0 |
π5 |
stempy π¨βπ»π 10
Toolkit for 4D STEM processing on HPC using a Python interface and C++ engine. https://stempy.readthedocs.io/
Python
CMake
C++
Dockerfile
C
|
β9
π8
|
|
stempy
Toolkit for 4D STEM processing on HPC using a Python interface and C++ engine. https://stempy.readthedocs.io/
|
Python
CMake
C++
Dockerfile
C
Shell
|
π¨βπ»π 10 |
β9 |
π8 |
|
β1
π2
|
|
|
Python
|
π¨βπ»π 1 |
β1 |
π2 |
|
β0
π1
|
|
xmidas
MIDAS (Multimodal Image Data Analysis Software)
|
Batchfile
Python
CSS
|
π¨βπ»π 3 |
β0 |
π1 |
|
β0
π4
|
|
|
Python
Shell
|
π¨βπ»π 1 |
β0 |
π4 |
|
β0
π1
|
|
N2SNUserTools
User tools for the NSLS-II Science Network. Report issues to https://jira.nsls2.bnl.gov/projects/N2SNUT
|
Python
|
π¨βπ»π 1 |
β0 |
π1 |
|
β0
π0
|
|
|
CMake
C
C++
Objective-C
Shell
|
π¨βπ»π 10 |
β0 |
π0 |
|
β8
π8
|
|
|
TypeScript
CSS
JavaScript
HTML
|
π¨βπ»π 5 |
β8 |
π8 |
|
β0
π12
|
|
CMP
CMake macros and project setup scripts
|
C++
C
Shell
CMake
|
π¨βπ»π 3 |
β0 |
π12 |
|
β0
π1
|
|
|
Python
|
π¨βπ»π 1 |
β0 |
π1 |
|
β0
π1
|
|
|
Python
HTML
CSS
|
π¨βπ»π 1 |
β0 |
π1 |
|
β0
π2
|
|
mongochemweb
Web components for the MongoChemWeb project, part of the Open Chemistry project
|
CSS
JavaScript
Python
|
π¨βπ»π 1 |
β0 |
π2 |
|
β0
π1
|
|
TomvizToolbox
DREAM3D Plugin to remote control Tomviz (http://www.tomviz.org)
|
CMake
C++
C
|
π¨βπ»π 1 |
β0 |
π1 |
|
β0
π0
|
|
|
Python
Shell
|
π¨βπ»π 1 |
β0 |
π0 |
|
β1
π6
|
|
bluesky-slides
a reveal.js slide presentation about bluesky/ophyd/databroker
|
JavaScript
CSS
HTML
SCSS
|
π¨βπ»π 1 |
β1 |
π6 |
|
β0
π1
|
|
|
CMake
C
Python
|
π¨βπ»π 1 |
β0 |
π1 |
|
β19
π24
|
|
tiled
This is an experimental prototype.
|
Python
Shell
Dockerfile
Mako
HTML
CSS
TypeScript
|
π¨βπ»π 2 |
β19 |
π24 |
|
β0
π5
|
|
bluesky.github.io
project-wide landing page published at blueskyproject.io using GitHub Pages
|
HTML
CSS
JavaScript
Python
Jupyter Notebook
|
π¨βπ»π 2 |
β0 |
π5 |
|
β17
π33
|
|
databroker
Unified API pulling data from multiple sources
|
Python
Shell
|
π¨βπ»π 6 |
β17 |
π33 |
|
β71
π57
|
|
bluesky
experiment orchestration and data acquisition
|
Python
Shell
|
π¨βπ»π 5 |
β71 |
π57 |
|
β5
π14
|
|
|
Python
|
π¨βπ»π 1 |
β5 |
π14 |
|
β8
π17
|
|
event-model
data model for event-based data collection and analysis
|
Python
Shell
|
π¨βπ»π 1 |
β8 |
π17 |
|
β216
π236
|
|
tomopy
Tomographic Reconstruction in Python
|
C
Python
Shell
CMake
C++
Cuda
|
π¨βπ»π 1 |
β216 |
π236 |
psi4 π¨βπ»π 1
Open-Source Quantum Chemistry β an electronic structure package in C++ driven by Python
CMake
Shell
Python
C++
C
|
β649
π347
|
|
psi4
Open-Source Quantum Chemistry β an electronic structure package in C++ driven by Python
|
CMake
Shell
Python
C++
C
Perl
Roff
Batchfile
Assembly
|
π¨βπ»π 1 |
β649 |
π347 |
ITK π¨βπ»π 17
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.
Shell
CMake
C++
Objective-C++
Python
|
β957
π556
|
|
ITK
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.
|
Shell
CMake
C++
Objective-C++
Python
C
Tcl
XSLT
Java
CSS
Perl
Ruby
JavaScript
HTML
SWIG
|
π¨βπ»π 17 |
β957 |
π556 |
SIMPL π¨βπ»π 3
C++ library for managing, archiving and analyzing multimodal data in many dimensions
CMake
CSS
TeX
Shell
C++
|
β3
π20
|
|
SIMPL
C++ library for managing, archiving and analyzing multimodal data in many dimensions
|
CMake
CSS
TeX
Shell
C++
C
Python
Batchfile
|
π¨βπ»π 3 |
β3 |
π20 |
DREAM3D π¨βπ»π 3
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
CMake
Shell
C++
C
Python
|
β94
π58
|
|
DREAM3D
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
|
CMake
Shell
C++
C
Python
Jupyter Notebook
Batchfile
|
π¨βπ»π 3 |
β94 |
π58 |
|
β378
π154
|
|
girder
A data management platform for the web, developed by Kitware
|
CMake
HTML
Python
JavaScript
CSS
Shell
Mako
Roff
Dockerfile
Stylus
Pug
Jinja
|
π¨βπ»π 1 |
β378 |
π154 |
|
β34
π26
|
|
SMTK
Simulation Modeling Tool Kit
|
CMake
C++
Python
C
Scala
Objective-C++
Shell
Roff
Dockerfile
PowerShell
|
π¨βπ»π 3 |
β34 |
π26 |
|
β50
π53
|
|
fox
A Fortran XML library
|
CSS
Fortran
Shell
Python
CMake
HTML
Makefile
M4
|
π¨βπ»π 1 |
β50 |
π53 |
eigen π¨βπ»π 1
Git conversion of the Eigen respository, largely for superbuild projects
Fortran
C
C++
Shell
Python
|
β6
π8
|
|
eigen
Git conversion of the Eigen respository, largely for superbuild projects
|
Fortran
C
C++
Shell
Python
|
π¨βπ»π 1 |
β6 |
π8 |
velox π¨βπ»π 1
A C++ vectorized database acceleration library aimed to optimizing query engines and data processing systems.
CMake
Makefile
Python
C
Shell
|
β3036
π1001
|
|
velox
A C++ vectorized database acceleration library aimed to optimizing query engines and data processing systems.
|
CMake
Makefile
Python
C
Shell
C++
Batchfile
LLVM
Yacc
Thrift
Dockerfile
JavaScript
CSS
Cuda
MDX
|
π¨βπ»π 1 |
β3036 |
π1001 |
|
β1
π0
|
|
blog
Source for my Hugo based blog
|
|
π¨βπ»π 120 |
β1 |
π0 |
|
β0
π4
|
|
tomvizdocs
Tomviz documentation hosted on readthedocs.io
|
|
π¨βπ»π 25 |
β0 |
π4 |
|
β0
π0
|
|
cryos
More details about me and what I am up to
|
|
π¨βπ»π 9 |
β0 |
π0 |
|
β0
π0
|
|
|
|
π¨βπ»π 5 |
β0 |
π0 |
|
β8
π6
|
|
avogadro-squared
Avogadro superbuild project, builds Avogadro dependencies and then Avogadro itself
|
|
π¨βπ»π 23 |
β8 |
π6 |
|
β5
π1
|
|
|
|
π¨βπ»π 3 |
β5 |
π1 |
|
β5
π4
|
|
|
|
π¨βπ»π 5 |
β5 |
π4 |
|
β1
π0
|
|
avogadro-super
First attempt at a Git super project - contains Avogadro and OpenBabel
|
|
π¨βπ»π 13 |
β1 |
π0 |
|
β0
π1
|
|
tomviz
Tomviz conda environment
|
|
π¨βπ»π 3 |
β0 |
π1 |
arrow π¨βπ»π 2
Apache Arrow is a multi-language toolbox for accelerated data interchange and in-memory processing
Makefile
C++
C
Shell
Ruby
|
β13402
π3285
|
|
arrow
Apache Arrow is a multi-language toolbox for accelerated data interchange and in-memory processing
|
Makefile
C++
C
Shell
Ruby
Batchfile
CMake
Python
Java
FreeMarker
JavaScript
HTML
TypeScript
Lua
Go
Awk
Meson
Dockerfile
Thrift
R
MATLAB
C#
Emacs Lisp
Objective-C++
Jinja
Cython
Vala
Swift
sed
CSS
|
π¨βπ»π 2 |
β13402 |
π3285 |