4 Jul 2012 mbanck   » (Journeyer)

Update on computational chemistry packages in Debian

For many years, me and the Debichem team maintained two computational chemistry packages, first MPQC and later PSI3. In recent years however, two respected quantum chemistry codes have been open sourced and are now available in Debian: ACESIII and NWChem. Make no mistake, those are not recently started codes or some Ph.D.'s pet-project but state-of-the-art projects targeted at massively parallel supercomputers and developed at the University of Florida's Quantum Chemistry Project (QTP) in the case of ACESIII and at Pacific Northwest National Laboratory (PNNL) for NWChem.

While ACESIII has a somewhat narrow focus on Coupled-Cluster (unfortunately, the current version does not yet implement analytic gradients for the "golden standard" CCSD(T) method) and Multi-Body Perturbation Theory methods, NWChem is a very versatile package supporting a variety of molecular quantum chemistry methods (including Density Functional Theory (DFT)), as well as periodic plane-wave electronic structure and (ab-initio and classical) molecular dynamics. At this point, NWChem probably covers 90% of all use cases for routine computational chemistry compared to the popular non-free codes Gaussian and GAMESS, while likely exhibiting superior parallel scaling at least compared to Gaussian.

Over the last year, I have packaged and integrated NWChem and ACESIII for Debian, and they are now both in testing. Furthermore, I have recently overhauled the packaging of MPQC and enabled parallel execution via MPI. Further, both MPQC and PSI will see updated versions (MPQC3 and PSI4) in the near future with significant increased functionality, including some unique (at least among open source codes) features like Symmetry-Adapted Perturbation Theory (SAPT) for PSI4 and general explicitly correlated corrections ([2]f12) for MPQC3. Unfortunately, they both did not get released in time for the wheezy freeze.

On the periodic/plane-wave front, I have also packaged and uploaded Quantum ESPRESSO (formerly PwSCF), a set of plane-wave programs, and I have been working with Ólafur Jens Sigurðsson to get the latest Abinit release packaged. The nanoscale-physics team is also targeting further periodic ab-initio packages like BigDFT and Octopus, but those as well did not land in time for the freeze.

Finally, I also packaged and uploaded CP2K, a well-engineered and versatile periodic plane-wave/pseudo-potential code which focuses on state-of-the-art ab-initio Molecular Dynamics (AIMD) using Density Functional Theory. Some of the authors have recently published a paper reporting linear scaling benchmark calculations on a system with a million atoms using almost 50,000 CPU cores.

All of the above mentioned packages are included either in the molecular ab-initio or the periodic ab-initio Debichem tasks.

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