DIRAC program

CodeRefinery workshop March 25-27 and April 1-3, 2025 Free workshop on git, testing, documentation, and more in a workshop - for researchers and scientists.

Documentation: Write it down, save future you

Struggling to remember what your own code does? Imagine how others feel! 😅

Good #documentation makes your code usable, shareable, and way less frustrating. Let’s make it happen.

📅 Learn how in our workshop: coderefinery.github.io/2025-03-25-w...

As always, don't forget to check out our project's website diracprogram.org/doku.php?id=... to get more info on the release, documentation (manual, tutorials etc). Enjoy ! #compchem

On the technical side, highlights are the possibility to use the recent Oneapi and NVHPC compilers throughout (=including the ExaCorr module), and added support for the Atomistic Simulation Environment (ASE, wiki.fysik.dtu.dk/ase/) #compchem

On the science side, noteworthy new features are effective QED potentials (with a tutorial), additional basis sets (all electron and for ECPs), improved features for ESR/EPR and KRCI calculations, and approximate EOM-CCSD schemes in RELCCSD #compchem

Information on new features/contributions/fixes etc in DIRAC25 can be found here :
diracprogram.org/doc/release-... #compchem

The 2025 release (DIRAC25) of @diracprogram.bsky.social is now available ! The release tarball can be downloaded here : zenodo.org/records/1483... ; code can also be cloned from gitlab.com/dirac/dirac/... #compchem