DIRAC program
@diracprogram.bsky.social
A Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations.
Your friendly companion for explorations across the bottom of the periodic table. For more information check out our website https://diracprogram.org/
Your friendly companion for explorations across the bottom of the periodic table. For more information check out our website https://diracprogram.org/
Reposted by DIRAC program
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...
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 workshop March 25-27 and April 1-3, 2025
Free workshop on git, testing, documentation, and more in a workshop - for researchers and scientists.
coderefinery.github.io
March 14, 2025 at 8:06 AM
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...
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
start [DIRAC]
diracprogram.org
March 14, 2025 at 12:14 PM
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
Atomic Simulation Environment — ASE documentation
wiki.fysik.dtu.dk
March 14, 2025 at 12:13 PM
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
March 14, 2025 at 12:13 PM
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
diracprogram.org/doc/release-... #compchem
March 14, 2025 at 12:13 PM
Information on new features/contributions/fixes etc in DIRAC25 can be found here :
diracprogram.org/doc/release-... #compchem
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
DIRAC25
Project website: https://diracprogram.org The DIRAC program computes molecular properties using relativistic quantum chemical methods. It is named after P.A.M. Dirac, the father of relativistic electr...
zenodo.org
March 14, 2025 at 12:11 PM
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