Is Open Babel development over? Last release was May 2020, last commit to master 2 years ago. Or am I missing something?

💯

Many of my university exams allowed this. By the time the sheet was ready, I was well prepared for the exam. It was so packed and written so tiny that it was useless if I didn’t already know the content. 😅

The CP2K Program Package Made Simple CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfac...

Have you always wanted to use CP2K but found the online manual too superficial and our JCP 2020 code review paper (doi.org/10.1063/5.00...) too theoretical? Then our new overview paper "The CP2K Program Package Made Simple" from the user's perspective is just right for you!
doi.org/10.1021/acs....

Internships at CSCS - the Swiss National Supercomputing Centre

👉 Students, have a look at the available internship positions and apply! It could be the first step toward an inspiring career in computational science: jobs.ethz.ch/job/view/JOP... #internship #students #hpc

The paper, discussing the integration of asynchronous MPI messaging with tasking runtimes using C++26 std::execution, is already available open access.

Check it out!

doi.org/10.1145/3731...

Congrats @dheerajprakaash.bsky.social! Best of luck for the new adventure!

Before and after images show glaciers vanishing before our eyes They are melting like never seen before, changing landscapes around the world beyond recognition.

🥺

www.bbc.com/news/article...

Team building in Switzerland be like:

If you are using or you are considering using CP2K, check this out!

A language model built for the public good ETH Zurich and EPFL will release a large language model (LLM) developed on public infrastructure. Trained on the “Alps” supercomputer at the Swiss National Supercomputing Centre (CSCS), the new LLM ma...

A milestone for open AI: ETH Zurich and EPFL will release a fully open multilingual language model, trained on CSCS’s “Alps” supercomputer. Built for the public good, this model promotes transparency, inclusion, and innovation.

Read more:

#CSCS is pleased to announce the workshop "Hands-on Introduction to Deep Learning with PyTorch", which will be held from Wednesday, July 2 to Friday, July 4, 2025, at CSCS in Lugano, Switzerland. Register now: www.cscs.ch/publications...

CSCS Annual Report 2024: Shaping Global Collaborations in High-Performance Computing Dive into the CSCS annual report for insights into how we're overcoming challenges to maintain our global reputation in high-performance computing, despite exclusions from European research programs. ...

📢 We’re live! Our Digital Annual Report is now online. 🎉 Discover the past year's highlights, key achievements, and milestones in an interactive and accessible format. 👉 Explore the report here: report2024.cscs.ch #report #wearealps #digitalannualreport #cscs

Protein laparoscopy!

Yes, it’s radish on top of trout belly from the local river. It was really delicate and tasty.

Today I had a truly special experience at Clos Vauban (Langres, France). They recently won a Michelin star, and the food was delicious. 💫 But seeing my brother working in the kitchen was even better than the amazing food. 🤩

MDAnalysis 2.9.0 (and its blog post) is out: www.mdanalysis.org/2025/03/11/r...!

Includes:
* Additional Gromacs/distopia/parallel analysis support
* New "water"/"precision" keywords

🙏 to the release's 10 contributors (3 new), and to @numfocus.bsky.social/@chanzuckerberg.bsky.social for support.

GNINA 1.3: the next increment in molecular docking with deep learning - Journal of Cheminformatics Computer-aided drug design has the potential to significantly reduce the astronomical costs of drug development, and molecular docking plays a prominent role in this process. Molecular docking is an i...

Check this out!

GNINA 1.3 comes with a PyTorch backend, improved models, and functionality for covalent docking.

doi.org/10.1186/s133...

End of an era. I used Piz Daint for the first time during my MSc in Physics at EPFL in 2015-2016 to study oxygen defects in InAlN semiconductors with QuantumESPRESSO. So sad I had to miss the shutdown ceremony. 🤒

Congratulations Irfan, well deserved!

Just arrived in Grindelwald (CH) for the @snsf-ch.bsky.social #NCCR #MARVEL Retreat & Review 2025. Looking forward to three days of interesting talks and discussions.

We're here! 🎉 CSCS has joined Blue Sky! Follow us for updates on cutting-edge supercomputing, science breakthroughs, and the tech-driving innovation. 🚀 #supercomputing #CSCS #myCSCS #wearealps

Ah! Good to know it might be a “me” problem. When I press Play on iOS, it looks like the stream is about to start, but then it stops immediately. It’s been happening since episode 1. I just tested on macOS, and there it works. I had no issues with other podcasts.

Nice! FYI, for some unknown reason I can’t listen on Apple’s Podcasts app.

We released MDAnalysis 2.8.0 🚀 See the blog post www.mdanalysis.org/2024/11/22/r... . Highlights: (1) all code under the GNU Lesser General Public License, (2) new Guesser API, (3) general parallelization for analysis tools, (3) DSSP analysis class, (4) more MDAKits.