DebiChem Project
Summary
Periodic Ab Initio Calculations
DebiChem Periodic Ab Initio Calculations

This metapackage will install packages doing periodic ab initio calculations which might be useful for chemists.

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Description

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DebiChem Periodic Ab Initio Calculations packages

Official Debian packages with high relevance

abinit
??? missing short description for package abinit :-(
Versions of package abinit
ReleaseVersionArchitectures
bullseye9.2.2-1amd64,arm64,armhf,i386
bookworm9.6.2-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid9.10.4-3amd64,arm64,ppc64el,riscv64,s390x
upstream10.7.2
Debtags of package abinit:
fieldchemistry, physics
roleprogram
Popcon: 1 users (3 upd.)*
Newer upstream!
 License: DFSG free
Git
Please cite: X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. J. T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah and J. W. Zwanziger: ABINIT: First-principles approach to material and nanosystem properties. (eprint) Comput. Phys. Commun. 180(12):2582-2615 (2009)
cp2k
??? missing short description for package cp2k :-(
Versions of package cp2k
ReleaseVersionArchitectures
bookworm2023.1-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye8.1-9amd64,arm64,armhf,i386
sid2025.2-3amd64,arm64,loong64,ppc64el,riscv64
forky2025.2-3amd64,arm64,ppc64el,riscv64
trixie2025.1-1.1amd64,arm64,ppc64el,riscv64,s390x
upstream2026.1
Popcon: 11 users (3 upd.)*
Newer upstream!
 License: DFSG free
Git
Please cite: CP2K version 2.6.1, the CP2K developers group: http://www.cp2k.org. (2015)
gpaw
??? missing short description for package gpaw :-(
Versions of package gpaw
ReleaseVersionArchitectures
bookworm22.8.0-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye21.1.0-1amd64,arm64,armhf,i386
sid25.7.0-2amd64,arm64,loong64,ppc64el,riscv64,s390x
forky25.7.0-2amd64,arm64,ppc64el,riscv64,s390x
trixie25.1.0-1amd64,arm64,ppc64el,riscv64,s390x
Popcon: 11 users (2 upd.)*
Versions and Archs
 License: DFSG free
Git
Please cite: J. J. Mortensen, L. B. Hansen and K. W. Jacobsen: Real-space grid implementation of the projector augmented wave method. (eprint) Physical Review B 71(3) (2005)
nwchem
??? missing short description for package nwchem :-(
Versions of package nwchem
ReleaseVersionArchitectures
sid7.3.1-1all
bullseye7.0.2-1amd64,arm64,armhf,i386
bookworm7.0.2-4all
trixie7.2.3-10all
forky7.3.1-1all
Debtags of package nwchem:
fieldchemistry
roleprogram
Popcon: 2 users (0 upd.)*
Versions and Archs
 License: DFSG free
Git
Please cite: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus and W.A. de Jong: NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations. Comput. Phys. Commun. 181(9):1477-1489 (2010)
Screenshots of package nwchem
quantum-espresso
??? missing short description for package quantum-espresso :-(
Versions of package quantum-espresso
ReleaseVersionArchitectures
bullseye6.7-2amd64,arm64,armhf,i386
sid6.7-4amd64,arm64,armhf,i386,loong64,ppc64el,riscv64,s390x
forky6.7-4amd64,arm64,armhf,i386,ppc64el,riscv64,s390x
trixie6.7-3amd64,arm64,armhf,i386,ppc64el,riscv64,s390x
bookworm6.7-2amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package quantum-espresso:
roleprogram
Popcon: 25 users (3 upd.)*
Versions and Archs
 License: DFSG free
Git
Please cite: P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari and R. M. Wentzcovitch: QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter 21:395502 (2009)
wannier90
??? missing short description for package wannier90 :-(
Versions of package wannier90
ReleaseVersionArchitectures
bookworm3.1.0+ds-7amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid3.1.0+ds-10amd64,arm64,armhf,i386,loong64,ppc64el,riscv64,s390x
forky3.1.0+ds-10amd64,arm64,armhf,i386,loong64,ppc64el,riscv64,s390x
trixie3.1.0+ds-10amd64,arm64,armel,armhf,i386,ppc64el,riscv64,s390x
bullseye3.1.0+ds-4amd64,arm64,armhf,i386
Popcon: 4 users (1 upd.)*
Versions and Archs
 License: DFSG free
Git
Please cite: Giovanni Pizzi, Valerio Vitale, Ryotaro Arita, Stefan Blügel, Frank Freimuth, Guillaume G{\'{e}}ranton, Marco Gibertini, Dominik Gresch, Charles Johnson, Takashi Koretsune, Julen Iba{\~{n}}ez-Azpiroz, Hyungjun Lee, Jae-Mo Lihm, Daniel Marchand, Antimo Marrazzo, Yuriy Mokrousov, Jamal I Mustafa, Yoshiro Nohara, Yusuke Nomura, Lorenzo Paulatto, Samuel Ponc{\'{e}}, Thomas Ponweiser, Junfeng Qiao, Florian Thöle, Stepan S Tsirkin, Ma{\l}gorzata Wierzbowska, Nicola Marzari, David Vanderbilt, Ivo Souza, Arash A Mostofi and Jonathan R Yates: Wannier90 as a community code: new features and applications. Journal of Physics: Condensed Matter 32(16):165902 (2020)

Packaging has started and developers might try the packaging code in VCS

openmx
package for nano-scale material simulations
Versions of package openmx
ReleaseVersionArchitectures
VCS3.8.5+dfsg1-1all
Versions and Archs
 License: GPL-2+
Debian package not available
Git
Version: 3.8.5+dfsg1-1

OpenMX (Open source package for Material eXplorer) is a program package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials and pseudo-atomic localized basis functions. Since the code is designed for the realization of large-scale ab initio calculations on parallel computers, it is anticipated that OpenMX can be a useful and powerful tool for nano-scale material sciences in a wide variety of systems such as biomaterials, carbon nanotubes, magnetic materials, and nanoscale conductors.
*Popularitycontest results: number of people who use this package regularly (number of people who upgraded this package recently) out of 284384