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DIRAC program @diracprogram.bsky.social · 25/02/2026

For proper citation of DIRAC26, please consult www.diracprogram.org/doku.php?id=...

diracprogram.org

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DIRAC program @diracprogram.bsky.social · 25/02/2026

Users are encouraged to join the user's mailing list groups.google.com/group/dirac-...

groups.google.com

dirac-users - Google Groups

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DIRAC program @diracprogram.bsky.social · 25/02/2026

DIRAC26 can also be installed via EasyBuild, check out docs.easybuild.io/version-spec...

docs.easybuild.io

DIRAC - EasyBuild - building software with ease

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DIRAC program @diracprogram.bsky.social · 25/02/2026

In addition to our updated documentation, with the DIRAC26 additional jupyter notebooks are available gitlab.com/dirac/dirac/...

gitlab.com

demo_notebooks · release-26 · dirac / dirac · GitLab

DIRAC source code repository.

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DIRAC program @diracprogram.bsky.social · 25/02/2026

DIRAC26 introduces CASPT2, extended functionalities to the ExaCorr coupled cluster code and to the visualization module, new Dyall basis sets, and new one electron property operators. Check out diracprogram.org/doku.php?id=... for more details !

diracprogram.org

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DIRAC program @diracprogram.bsky.social · 25/02/2026

The DIRAC26 release of the open-source @diracprogram.bsky.social code for 2- and 4-component relativistic molecular electronic structure calculations is now out ! Please consult our website diracprogram.org

diracprogram.org

start [DIRAC]

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Reposted by DIRAC program

CodeRefinery @coderefinery.org · 14/03/2025

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...

coderefinery.github.io

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.

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DIRAC program @diracprogram.bsky.social · 14/03/2025

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

diracprogram.org

start [DIRAC]

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DIRAC program @diracprogram.bsky.social · 14/03/2025

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

wiki.fysik.dtu.dk

Atomic Simulation Environment — ASE documentation

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DIRAC program @diracprogram.bsky.social · 14/03/2025

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

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DIRAC program @diracprogram.bsky.social · 14/03/2025

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

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