DIRACprogram @DIRACprogram

A Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations diracprogram.org Around Europe, and beyond Joined December 2014

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DIRACprogram @DIRACprogram

6 months ago

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

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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

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DIRACprogram @DIRACprogram

6 months ago

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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DIRACprogram @DIRACprogram

6 months ago

Information on new features/contributions/fixes etc in DIRAC25 can be found here : diracprogram.org/doc/release-25… #compchem

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DIRACprogram @DIRACprogram

6 months ago

The 2025 release (DIRAC25) of @DIRACprogram.bsky.social is now available ! The release tarball can be downloaded here : zenodo.org/records/148331… ; code can also be cloned from gitlab.com/dirac/dirac/-/… #compchem

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DIRACprogram @DIRACprogram

2 years ago

Our documentation pages diracprogram.org/doc/release-24/ contain a number of new tutorials and are continually updated ! Also think of joining the user’s mailing list: groups.google.com/group/dirac-us… #compchem #theochem #HPC #openscience

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DIRACprogram @DIRACprogram

2 years ago

You can also get the source from our git repo : gitlab.com/dirac/dirac #compchem #theochem #HPC #openscience

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DIRACprogram @DIRACprogram

2 years ago

You can download a tarball of the code directly from the Zenodo web site: zenodo.org/records/106805… #compchem #theochem #HPC #openscience

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DIRACprogram @DIRACprogram

2 years ago

A full list of features, enhancements, optimizations, and bug fixes of DIRAC24 compared to DIRAC23 is found here: diracprogram.org/doku.php?id=fe… #compchem #theochem #HPC #openscience

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DIRACprogram @DIRACprogram

2 years ago

New release ! DIRAC24, the latest version of @DIRACprogram is out ! #compchem #theochem #HPC #openscience

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DIRACprogram @DIRACprogram

3 years ago

For proper citation of DIRAC23, please consult diracprogram.org/doku.php?id=ci… Please note that we recommend citing the particular version of DIRAC that you are using, as well as the general paper doi.org/10.1063/5.0004… #compchem #opensource #RealTimeChem #HPC

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DIRACprogram @DIRACprogram

3 years ago

Please also note that we now require Python 3.6 - or later. diracprogram.org/doc/master/ins…

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DIRACprogram @DIRACprogram

3 years ago

Our documentation pages diracprogram.org/doc/release-23/ contain a number of new tutorials and are continually updated. #compchem #opensource #RealTimeChem #HPC

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DIRACprogram @DIRACprogram

3 years ago

Users are encouraged to join the user’s mailing list: groups.google.com/group/dirac-us… #compchem #opensource #RealTimeChem #HPC

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DIRACprogram @DIRACprogram

3 years ago

You can download a tarball of the code directly from the Zenodo web site: doi.org/10.5281/zenodo… #compchem #opensource #RealTimeChem #HPC

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DIRACprogram @DIRACprogram

3 years ago

DIRAC is open source and distributed under the GNU Lesser General Public License v2.1: gitlab.com/dirac/dirac/ #compchem #opensource #RealTimeChem #HPC

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DIRACprogram @DIRACprogram

3 years ago

Please note that HDF5 checkpoint file is now default for data handling. For more information, see User manual: Data storage in DIRAC diracprogram.org/doc/release-23… Developer manual: The CHECKPOINT.h5 file diracprogram.org/doc/release-23… #compchem #opensource #RealTimeChem #HPC

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DIRACprogram @DIRACprogram

3 years ago

A full list of features, enhancements, optimizations, and bug fixes of DIRAC23 compared to DIRAC22 is found here: diracprogram.org/doku.php?id=fe… #compchem #opensource #RealTimeChem #HPC