Profile

Cover photo
1,071 followers|15,218 views
AboutPostsPhotosVideos

Stream

Open Chemistry

Shared publicly  - 
 
 
Get the latest Avogadro 2 release just in time for the holidays. This features several bug fixes in response to the 0.7.0 and 0.7.1 release - please keep the feedback coming! We are already hard at work getting the next release ready with new features for the new year!
2
Add a comment...

Open Chemistry

Shared publicly  - 
 
 
We are pleased to announce the release of MoleQueue 0.7.0, developed as part of the +Open Chemistry project at +Kitware. It can be used with Avogadro 2 to manage execution on computational chemistry codes, or you can extend your own application to use it, execute standalone programs and analyze the results when they are done.

#OpenSource #OpenScience #HPC   
2
Add a comment...
 
 
We are pleased to announce the release of version 0.7.0 of the Avogadro 2 application and libraries, developed as part of the +Open Chemistry at +Kitware. Lots of new features, and more in the pipeline. Please try it out, and let us know what you think.

#opensource #openscience #chemistry #visualization  
4
Open Chemistry's profile photoIhar Razanau's profile photo
6 comments
 
ATI can be tougher, I will hopefully get 0.7.1 out very soon with improved runtime verification of OpenGL. It would be great if you could give that a try, I will see if I can get access to a Windows-based ATI machine, but that is a tall order for me.
Add a comment...

Open Chemistry

Shared publicly  - 
 
 
"Sustainable Software Ecosystems for Open Science" on +figshare  talking about how we develop open software at +Kitware, short position/experience report for an upcoming workshop at SC13 on "Sustainable Software for Science".
1
1
Mark Hahnel's profile photo
Add a comment...
Have them in circles
1,071 people

Open Chemistry

Shared publicly  - 
 
Open Chemistry projects will be featured in a tutorial at this year's VIZBI conference in Heidelberg, Germany
 
Sign up for our tutorial at this year's VIZBI conference in March, or get in touch with +Wes Turner or I about meeting up during the conference. We will be talking about open source projects developed at +Kitware, such as +Open Chemistry, ParaViewWeb, Arbor and Slicer.
1
Add a comment...

Open Chemistry

Shared publicly  - 
 
 
Get the latest release of MoleQueue just in time for the holidays, get in touch if you would like help integrating local and remote program execution queues on the desktop.
2
Add a comment...

Open Chemistry

Shared publicly  - 
 
 
Just loaded a molecule using Avogadro 2 from a remote server all the way in another office, thanks to +Chris Harris for getting this working! This should be in the next release of Avogadro 2, with remote file browsing over a TCP/IP connection, part of the +Open Chemistry project at +Kitware.
2
Add a comment...

Open Chemistry

Shared publicly  - 
 
 
A short screencast of Avogadro 2 using MoleQueue to run a computational job and visualize the output (stuff we are doing in +Open Chemistry at +Kitware). It can start out really blurry, try to convince YouTube to show the 1080p version.

#opensource #openscience #chemistry  
3
Add a comment...
 
 
Using the IBM World Community Grid to perform quantum mechanical calculations on millions of organic materials to find the most promising candidates for use in organic solar power cells. Then, sharing that data with the world so that others can benefit. Yours truly was interviewed, and I will be visiting the group at the end of the week. Exciting work I get to do at +Kitware on +Open Chemistry.

#openscience #opendata #cleanenergy
1
Add a comment...
People
Have them in circles
1,071 people
Contact Information
Contact info
Address
28 Corporate Drive New York 12065 USA
Story
Tagline
Open source chemistry software libraries and tools
Introduction
The Open Chemistry project is a collection of open source, cross platform libraries and applications for the exploration, analysis and generation of chemical data. The project builds upon various efforts by collaborators and innovators in open chemistry such as the Blue Obelisk, Quixote and the associated projects. We aim to improve the state of the art, and facilitate the open exchange of ideas and exchange of chemical data leveraging the best technologies ranging from quantum chemistry codes, molecular dynamics, informatics and visualization.