DebiChem Project
Summary
C/c++/fortran development
DebiChem C/C++/Fortran Development

This metapackage will install development packages useful for chemists.

Description

For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:

If you discover a project which looks like a good candidate for DebiChem to you, or if you have prepared an unofficial Debian package, please do not hesitate to send a description of that project to the DebiChem mailing list

Links to other tasks

DebiChem C/c++/fortran development packages

Official Debian packages with high relevance

Libblas-dev
Basic Linear Algebra Subroutines 3, bibliothèque statique
Versions of package libblas-dev
ReleaseVersionArchitectures
jessie1.2.20110419-10amd64,armel,armhf,i386
sid3.9.0-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye3.9.0-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster3.8.0-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch3.7.0-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze1.2-8amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy1.2.20110419-5amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package libblas-dev:
devellibrary
roledevel-lib
Popcon: 777 users (520 upd.)*
Versions and Archs
License: DFSG free
Git

Ce paquet est une mise à niveau incompatible sur le plan binaire avec le paquet blas-dev. Plusieurs modifications mineures de l'interface⋅C ont été introduites.

BLAS (Basic Linear Algebra Subroutines) est un ensemble de sous-programmes performants permettant d'effectuer la plupart des opérations de base sur les vecteurs et les matrices. Ces sous-programmes sont largement utilisés comme base par d'autres logiciels d'algèbre linéaire de haute qualité, par exemple lapack et linpack. Cette mise en œuvre est celle de référence trouvée sur netlib.org et codée en Fortran 77.

Ce paquet fournit une version statique de la bibliothèque.

Libelpa-dev
Eigenvalue SoLvers for Petaflop-Applications (Development version)
Versions of package libelpa-dev
ReleaseVersionArchitectures
bullseye2019.11.001-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster2016.05.001-6amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch2016.05.001-4amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie2013.11.008-2amd64,armel,armhf,i386
sid2019.11.001-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Popcon: 1 users (3 upd.)*
Versions and Archs
License: DFSG free
Git

ELPA is Eigenvalue SoLvers for Petaflop-Applications.

This version contains the Fortran90 modules and the static library.

Please cite: T. Auckenthaler, V. Blum, H.-J. Bungartz, T. Huckle, R. Johanni, L. Krämer, B. Lang, H. Lederer and P. R. Willems: Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations. Parallel Computing 37:783-794 (2011)
Libfftw3-dev
bibliothèque de calcul des transformées de Fourier rapides — développement
Versions of package libfftw3-dev
ReleaseVersionArchitectures
jessie3.3.4-2amd64,armel,armhf,i386
stretch3.3.5-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid3.3.8-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster3.3.8-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye3.3.8-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze3.2.2-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy3.3.2-3.1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package libfftw3-dev:
devellibrary
roledevel-lib
Popcon: 371 users (397 upd.)*
Versions and Archs
License: DFSG free
Git

La bibliothèque FFTW calcule les transformées de Fourier rapides (FFT) en une ou plusieurs dimensions. Elle est très rapide. Ce paquet fournit la bibliothèque statique liée, les fichiers d'en-tête et les programmes de test.

Ce paquet fournit les fichiers d'en-tête et les bibliothèques statiques. Pour la documentation, consultez libfftw3-doc.

Please cite: Matteo Frigo and Steven G. Johnson: The Design and Implementation of FFTW3. (eprint) 93(2):216–231 (2005)
Registry entries: SciCrunch 
Libga-dev
C++ Library of Genetic Algorithm Components
Versions of package libga-dev
ReleaseVersionArchitectures
wheezy2.4.7-3amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
sid2.4.7-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye2.4.7-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster2.4.7-4amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch2.4.7-4amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie2.4.7-3.1amd64,armel,armhf,i386
squeeze2.4.7-3amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
Debtags of package libga-dev:
devellibrary
roledevel-lib
Popcon: 7 users (9 upd.)*
Versions and Archs
License: DFSG free

GAlib contains a set of C++ genetic algorithm objects. The library includes tools for using genetic algorithms to do optimization in any C++ program using any representation and genetic operators. The documentation includes an extensive overview of how to implement a genetic algorithm as well as examples illustrating customizations to the GAlib classes.

This package contains the development files.

Libint-dev
Evaluate the integrals in modern atomic and molecular theory (devel)
Versions of package libint-dev
ReleaseVersionArchitectures
sid1.2.1-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye1.2.1-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster1.2.1-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch1.1.6-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie1.1.5-1amd64,armel,armhf,i386
wheezy1.1.4-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package libint-dev:
devellibrary
roledevel-lib
Popcon: 1 users (3 upd.)*
Versions and Archs
License: DFSG free
Svn

The LIBINT library is used to evaluate the traditional (electron repulsion) and certain novel two-body matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory. The idea of the library is to let computer write optimized code for computing such integrals. There are two primary advantages to this: much less human effort is required to write code for computing new integrals, and code can be optimized specifically for a particular computer architecture (e.g., vector processor).

LIBINT has been utilized to implement methods such as Hartree-Fock (HF) and Kohn-Sham density functional theory (KS DFT), second-order Moeller-Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD) method, as well as explicitly correlated R12 methods.

This package contains the development header files.

Libint2-dev
Computation Chemistry Integral Evaluation Library (development files)
Versions of package libint2-dev
ReleaseVersionArchitectures
sid2.6.0-4amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x
bullseye2.6.0-4amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x
buster2.3.0~beta3-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch2.3.0~beta3-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
upstream2.7.0~beta6
Popcon: 1 users (3 upd.)*
Newer upstream!
License: DFSG free
Git

The Libint2 library is used to evaluate the traditional (electron repulsion) and certain novel two-body matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory. The idea of the library is to let computer write optimized code for computing such integrals. There are two primary advantages to this: much less human effort is required to write code for computing new integrals, and code can be optimized specifically for a particular computer architecture (e.g., vector processor).

Libint2 has been utilized to implement methods such as Hartree-Fock (HF) and Kohn-Sham density functional theory (KS DFT), second-order Moeller-Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD) method, as well as explicitly correlated R12 methods.

This package contains the static library and header files.

Liblapack-dev
bibliothèque de routines algébriques version⋅3 –⋅version statique
Versions of package liblapack-dev
ReleaseVersionArchitectures
bullseye3.9.0-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze3.2.1-8amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy3.4.1+dfsg-1+deb70u1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie3.5.0-4amd64,armel,armhf,i386
stretch3.7.0-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster3.8.0-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid3.9.0-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package liblapack-dev:
devellibrary
roledevel-lib
Popcon: 565 users (149 upd.)*
Versions and Archs
License: DFSG free
Git

LAPACK version⋅3.x est une bibliothèque FORTRAN complète qui effectue des opérations d'algèbre linéaire, y compris l'inversion de matrice, la résolution de la méthode des moindres carrés d'ensembles linéaires d'équations, l'analyse de valeurs propres, la décomposition en valeurs singulières, etc. Ce paquet très complet et reconnu est intensivement utilisé dans la communauté scientifique.

Ce paquet fournit une version statique de la bibliothèque.

Libmadness-dev
Numerical Environment for Scientific Simulation (development files)
Maintainer: Debichem Team (Adrian Bunk)
Versions of package libmadness-dev
ReleaseVersionArchitectures
experimental0.10.1~gite4aa500e-11amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid0.10.1~gite4aa500e-10.1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster0.10.1~gite4aa500e-10.1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch0.10.1~gite4aa500e-10amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el
Popcon: 1 users (2 upd.)*
Versions and Archs
License: DFSG free
Svn

MADNESS (Multiresolution Adaptive Numerical Environment for Scientific Simulation) provides a high-level environment for the solution of integral and differential equations in many dimensions using adaptive, fast methods with guaranteed precision based on multi-resolution analysis and novel separated representations. There are three main components to MADNESS. At the lowest level is a new petascale parallel programming environment that increases programmer productivity and code performance/scalability while maintaining backward compatibility with current programming tools such as MPI and Global Arrays. The numerical capabilities built upon the parallel tools provide a high-level environment for composing and solving numerical problems in many (1-6+) dimensions. Finally, built upon the numerical tools are new applications with initial focus upon chemistry, atomic and molecular physics, material science, and nuclear structure.

This package contains the static libraries and the header files.

Libpsi3-dev
Quantum Chemical Program Suite (Development Libraries)
Versions of package libpsi3-dev
ReleaseVersionArchitectures
buster3.4.0-6amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid3.4.0-6amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye3.4.0-6amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch3.4.0-6amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Popcon: 1 users (3 upd.)*
Versions and Archs
License: DFSG free
Svn

PSI3 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques.

This package contains the static libraries and header files.

Libsc-dev
Scientific Computing Toolkit (development files)
Versions of package libsc-dev
ReleaseVersionArchitectures
wheezy2.3.1-14amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
buster2.3.1-19amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye2.3.1-21amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid2.3.1-21amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch2.3.1-18+deb9u1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie2.3.1-16amd64,armel,armhf,i386
squeeze2.3.1-6amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
Debtags of package libsc-dev:
devellang:c++, library
roledevel-lib
Popcon: 1 users (4 upd.)*
Versions and Archs
License: DFSG free
Git

The Scientific Computing toolkit (SC) provides C++ class libraries for scientific computation. Included are classes for managing memory, saving and restoring the state of objects, reading objects from an input file, parallel communication, matrix algebra, among others.

Class libraries supporting quantum chemistry applications are provided with this distribution of SC.

This package includes the static libraries and header files.

Libscalapack-mpi-dev
Scalable Linear Algebra Package - Dev files for MPI
Versions of package libscalapack-mpi-dev
ReleaseVersionArchitectures
wheezy1.8.0-9amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze1.8.0-6amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
stretch1.8.0-13amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie1.8.0-12amd64,armel,armhf,i386
buster2.0.2-7amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye2.1.0-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid2.1.0-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package libscalapack-mpi-dev:
devellibrary
roledevel-lib
Popcon: 18 users (24 upd.)*
Versions and Archs
License: DFSG free
Git

ScaLAPACK is the parallel version of LAPACK used on clusters.

There are packages for the shared libraries, for the static libraries and the development files (this one) and for test programs.

Also included:

  • PBLAS, Parallel Basic Linear Algebra Subprograms
  • BLACS, Basic Linear Algebra Communication Subprograms

This is a dummy package which depends on the scalapack development package supporting the default implementation of MPI on this architecture.

Libtiledarray-dev
Block-Sparse Tensor Library (development files)
Maintainer: Debichem Team (Adrian Bunk)
Versions of package libtiledarray-dev
ReleaseVersionArchitectures
stretch0.6.0-5amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el
buster0.6.0-5.2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid0.6.0-5.2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Popcon: 1 users (1 upd.)*
Versions and Archs
License: DFSG free
Svn

TiledArray is a scalable, block-sparse tensor library that is designed to aid in rapid composition of high-performance tensor expressions, appearing for example in many-body quantum mechanics. It allows users to compose tensor expressions of arbitrary complexity that closely resembles the standard mathematical notation.

This package contains the static libraries and the header files.

Libxc-dev
Library of Exchange-Correlation Functionals (development files)
Versions of package libxc-dev
ReleaseVersionArchitectures
buster4.2.3-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie2.1.1-1amd64,armel,armhf,i386
bullseye4.3.4-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid4.3.4-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch3.0.0-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
upstream5.0.0
Debtags of package libxc-dev:
devellibrary
roledevel-lib
Popcon: 7 users (8 upd.)*
Newer upstream!
License: DFSG free
Git

LibXC is a library of exchange-correlation (XC) functionals for density-functional theory (DFT). The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals that can be used by other codes.

This package contains the static library, the C headers and the Fortran modules necessary for developers.

Please cite: S. Lehtola, C. Steigemann, M. J. T. Oliveira and M. A. L. Marques: Recent developments in Libxc - A comprehensive library of functionals for density functional theory. SoftwareX 7:1-5 (2018)
Mpi-default-dev
Standard MPI development files (metapackage)
Versions of package mpi-default-dev
ReleaseVersionArchitectures
jessie1.0.2+nmu2amd64,armel,armhf,i386
stretch1.8amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster1.13amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze0.6amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
bullseye1.13amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid1.13amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
wheezy1.0.1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package mpi-default-dev:
devellibrary
roledevel-lib
Popcon: 128 users (89 upd.)*
Versions and Archs
License: DFSG free
Git

This metapackage depends on the development files of the recommended MPI implementation for each platform, currently Open MPI on all of the platforms where it exists, and MPICH on the others. The package which this depends on has alternatives links for the shared libraries libmpi and libmpi++, and for compilers mpicc, mpic++/mpicxx/mpiCC, mpif77 and mpi90 and their manpages.

*Popularitycontest results: number of people who use this package regularly (number of people who upgraded this package recently) out of 200793