Open chemistry - source code, data, workflows, everything!
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Joined May 2014
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Open Chemistry retweeted
Excited that @OpenChem was selected as a @gsoc mentoring organization again!!! Combing #OpenSource, #OpenScience and of course #OpenChemistry with improving student participation to enable scientific research. Back in 2007 I was a student in this program working on @AvogadroChem
Read more about open chemistry in a forward looking article published in IJQC showing what the future of data creation and dissemination could look like!
MolSSI Associate, Bert de Jong, is a co-author of a new publication in IJQC: Open Chemistry, JupyterLab, REST, and quantum chemistry, about the importance of open source, open data, open standards, and open access to reproducible research.
doi.org/10.1002/qua.26472
Open Chemistry retweeted
With *really* interactive molecular visualization (YOU play with visualization parameters!) & videos of @mhanwell showing and telling, all within the article. #DeathToSupplementaryInformationOfDeath #CompChem
"Open Chemistry, JupyterLab, REST, and quantum chemistry" published in IJQC/@WileyCTChem describing an awesome collaboration with @harriscj, @alesgeno, @mojtabalari, @muammar, @Patrick_Avery, @johachmann and @wa_de_jong! Great #OpenScience #CompChem onlinelibrary.wiley.com/doi/…
Preview of interactive orbital visualization on the web in an upcoming peer-reviewed open access publication!
You asked and you shall be given.
#ComingSoon to IJQC/@WileyCTChem, interactive molecular orbital 3D rendering. HT @mhanwell
#CompChem #DeathtoPDF #DeathToSupplementaryInformationOfDeath
Open Chemistry retweeted
I just heard that @gsoc accepted the @OpenChem organization as a mentoring org! We are all very pleased, and looking forward to taking part in another summer of code! If you know students that are interested in #OpenSource and chemistry/related areas please send them our way
Open Chemistry retweeted
We are holding free courses 22-25 July, including one on Tomviz on 24 July at our headquarters in Clifton Park, NY. Come and learn how to use Tomviz for all of your materials tomography needs! Also CMake, VTK, ParaView and Girder courses, register now
blog.kitware.com/events/free…
We have seven @gsoc projects this year covering a range of #OpenSource chemistry projects. Please join us in welcoming our students this year! #OpenScience summerofcode.withgoogle.com/…
Open Chemistry retweeted
Slides on @OpenChem, @ProjectJupyter and data: Reproducible quantum chemistry as part of the @MolSSI_NSF session at #ACSOrlando on Sunday.
Our #OpenSource work enabling more #OpenScience in the molecular sciences. I am here until Wednesday evening.
speakerdeck.com/cryos/open-c…
We are very pleased that our project has been accepted as a mentoring org in @gsoc for our fourth year! If you know of any students who would like to work on open source and chemistry please send them our way! A great selection of projects/ideas is at openchemistry.org/gsoc/
Open Chemistry retweeted
"Nanocrystals Get Better When They Double Up With MOFs" shows a simulation of self-assembling 2D nanocrystal/MOF material for energy storage visualized using Tomviz by @BerkeleyLab youtu.be/sxl3fN4wT5w
Open Chemistry retweeted
Read about some recent @OpenChem work getting @AvogadroChem binary wheels for Python, visualization in JupyterLab using 3DMol or vtk.js to offer quantum chemistry visualization in your local notebooks and with Binder! #OpenScience #OpenSource blog.kitware.com/open-chemis…
Open Chemistry retweeted
At the #gsoc Mentor Summit, enjoying the new campus, and taking in all the summit has to offer, including the chocolate table. Great #OpenSource meeting with a good mix of #OpenScience, representing @OpenChem in our third year as a mentoring org!
Open Chemistry retweeted
Some recent development in Avogadro, where you can see an in application render window using VTK for isosurface and volume rendering of a molecular orbital for ethanol. Still some clean up needed, but it should make our next release! youtu.be/mQ6iGz47QC8
Open Chemistry retweeted
Check out Avogadro 1.91, just released with many updates from the @gsoc this year (MD, animations), as well as plots, new input generators, and much, much more just before our first user meeting in Pittsburgh, PA this weekend! openchemistry.org/downloads/ @OpenChem @AvogadroChem
Open Chemistry retweeted
See Chris Harris talk about @OpenChem in @ProjectJupyter at 11:55am in Nassau at #JupyterCon, "Reproducible quantum chemistry in Jupyter". HPC, quantum chemistry, visualization in an #OpenSource plaform for #reproducible #OpenScience! We have stickers too!
Open Chemistry retweeted
Ethanol molecular orbital, with simultaneous isosurface and volume rendering in @AvogadroChem 2 using VTK as part of @OpenChem development work. Still pretty rough, but this #OpenSource development is coming to desktop and web (with @ProjectJupyter integration too)! #OpenScience
Great line up for our first Avogadro meeting, right after the ACS and JupyterCon events this Saturday in Pittsburgh!
One week from today @Pitt_Chemistry (after #ACSBoston) is the first Avogadro User’s Group Meeting.
We’re full! Six talks, two lightning talks, and a full house.
Slides, notes, and scripts will be shared online after the meeting: avogadro.cc/news/avogadro-us…
Open Chemistry retweeted
.@OpenChem received over 50 @gsoc proposals this year, over *double* the past two years! Lots of excellent applications - now the hard work begins to review them all!
If you are thinking of submitting a proposal please do it soon, check out our GSoC page for more details on Open Chemistry projects openchemistry.org/gsoc and get in touch with mentors for projects as early as possible! #OpenSource #OpenScience projects! xitter.cf/gsoc/status/9783160880…
We are in @gsoc for our third year, very pleased to have projects for @AvogadroChem, 3DMol.js, cclib, MSDK, @RDKit_org, @OpenBabel_org, NWChem, and new this year @deep_chem! If you are a student come work on #OpenSource software for #OpenScience with us! openchemistry.org/gsoc/