Rocco Meli
@rmeli.bsky.social
RSE at CSCS (Swiss National Supercomputing Center) | MDAnalysis Core Developer | JOSS Editor | Interested in #HPC, Computational Chemistry, and Materials Science
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...
Check it out!
doi.org/10.1145/3731...
November 19, 2025 at 9:27 AM
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...
Check it out!
doi.org/10.1145/3731...
Reposted by Rocco Meli
#SC25 kicked off Sunday with our colleague John Biddiscombe presenting at ExaMPI25. He showcased our paper on integrating lightweight tasks with MPI using the upcoming C++26 std::execution Senders API — a true team effort by many at CSCS. Well done!
November 17, 2025 at 4:20 PM
#SC25 kicked off Sunday with our colleague John Biddiscombe presenting at ExaMPI25. He showcased our paper on integrating lightweight tasks with MPI using the upcoming C++26 std::execution Senders API — a true team effort by many at CSCS. Well done!
Team building in Switzerland be like:
September 9, 2025 at 5:56 PM
Team building in Switzerland be like:
If you are using or you are considering using CP2K, check this out!
Our manuscript "The CP2K Program Package Made Simple", dedicated to the usage and applications of CP2K is available at: arxiv.org/abs/2508.15559
Contrary to the accompanying theory & code paper doi.org/10.1063/5.00..., the underlying theoretical concepts are minimized and only introduced as needed.
Contrary to the accompanying theory & code paper doi.org/10.1063/5.00..., the underlying theoretical concepts are minimized and only introduced as needed.
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...
arxiv.org
August 25, 2025 at 10:15 AM
If you are using or you are considering using CP2K, check this out!
Reposted by Rocco Meli
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:
Read more:
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...
ethz.ch
July 9, 2025 at 6:42 AM
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:
Read more:
Reposted by Rocco Meli
#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...
June 24, 2025 at 10:14 AM
#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...
Reposted by Rocco Meli
📢 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
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. ...
report2024.cscs.ch
June 6, 2025 at 10:01 AM
📢 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
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. 🤩
April 20, 2025 at 6:50 PM
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. 🤩
Reposted by Rocco Meli
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.
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.
Release 2.9.0 of MDAnalysis · MDAnalysis
www.mdanalysis.org
March 17, 2025 at 7:43 AM
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.
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.
Check this out!
GNINA 1.3 comes with a PyTorch backend, improved models, and functionality for covalent docking.
doi.org/10.1186/s133...
GNINA 1.3 comes with a PyTorch backend, improved models, and functionality for covalent docking.
doi.org/10.1186/s133...
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...
doi.org
March 6, 2025 at 10:56 AM
Check this out!
GNINA 1.3 comes with a PyTorch backend, improved models, and functionality for covalent docking.
doi.org/10.1186/s133...
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. 🤒
📅 Marking the End of an Era: Farewell to Piz Daint 🖥️✨On 23.01.2025, we bid farewell to Piz Daint, the iconic supercomputer that has been the backbone of countless groundbreaking scientific discoveries. Thank you, Piz Daint, for your remarkable contributions to science and humanity.
January 24, 2025 at 3:19 PM
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. 🤒
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.
January 13, 2025 at 2:08 PM
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.
Reposted by Rocco Meli
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
January 8, 2025 at 4:58 PM
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
Reposted by Rocco Meli
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.
Release 2.8.0 of MDAnalysis · MDAnalysis
www.mdanalysis.org
November 27, 2024 at 5:33 PM
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.