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

Denne metapakke vil installere udviklingspakker nyttige for kemikere.

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

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DebiChem C/c++/fortran development packages

Official Debian packages with high relevance

Libblas-dev
Basic Linear Algebra Subroutines 3, statisk bibliotek
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Denne pakke er en binær inkompatibel opgradering til pakken blas-dev. Flere mindre ændringer til C-grænsefladen er blevet indarbejdet.

BLAS (Basic Linear Algebra Subroutines) er et sæt af effektive rutiner, til de fleste grundlæggende vektor- og matricehandlinger. De anvendes i udbredt grad som grundlaget for andet højkvalitets- programmel for lineær algebra, eksempelvis lapack og linpack. Denne implementering er Fortran 77 reference-implementeringen, der findes i netlib.

Denne pakke indeholder en statisk version af biblioteket.

Libelpa-dev
Eigenvalue SoLvers for Petaflop-Applications - udviklingsversion
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ELPA er Eigenvalue SoLvers for Petaflop-programmer.

Denne version indeholder Fortran90-moduler og det statiske bibliotek.

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
Bibliotek for beregning af Fast Fourier Transforms - udvikling
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FFTW-biblioteket beregner Fast Fourier Transforms (FFT) i en eller flere dimensioner. Den er ekstrem hurtig. Denne pakke indeholder det statistisk lænkede bibliotek, hovedfiler og testprogrammer.

Denne pakke indeholder teksthovedfiler og statiske biblioteker. For dokumentation se 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
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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)
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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 - udviklingsfiler
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Biblioteket Libint2 bruges til at evaluere de traditionelle (elektronafvisning) og bestemte nye two-body matrix-elementer (heltal) over Cartesian Gaussian-funktioner brugt i moderne atomar og molekylær teori. Ideen med biblioteket er at lade computeren skrive optimeret kode for sådanne heltal. Der er to primære fordele i dette: meget mindre menneskelig indsats er krævet for at skrive kode til beregning af nye heltal og kode kan optimeres specifikt for en bestemt computerarkitektur (f.eks., vektorprocessor).

Libint2 er blevet brugt til at implementere metoder såsom Hartree-Fock (HF) og Kohn-Sham density functional theory (KS DFT), second-order Moeller-Plesset perturbation theory (MP2), coupled cluster singles og doubles-metoden (CCSD) samt eksplicit korrelerede R12-metoder.

Denne pakke indeholder det statiske bibliotek og hovedfiler.

Liblapack-dev
Bibliotek for lineære algebrarutiner 3 - statisk version
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LAPACK version 3.X er et omfattende FORTRAN-bibliotek, som udfører lineære algebra-operationer inklusiv matrix-inversioner, løsninger af mindste kvadrater for lineære sæt af ligninger, egenvektor-analyse, singulær-værdi dekomposition etc. Det er en meget omfattende og anerkendt pakke, som har mødt omfattende brug i det videnskabelige samfund.

Denne pakke indeholder en statisk version af biblioteket.

Libmadness-dev
Numerisk miljø for videnskabelig simulering - udviklingsfiler
Maintainer: Debichem Team (Adrian Bunk)
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MADNESS (Multiresolution Adaptive Numerical Environment for Scientific Simulation) tilbyder et miljø på højt niveau for løsningen af integrerede og differentielle ligninger i mange dimensioner ved hjælp af adaptive, hurtige metoder med garanteret præcision baseret på multi-opløsningsanalyse og nye adskilte repræsentationer. Der er tre hovedkomponenter i MADNESS. På det laveste niveau er et nyt parallelt programmeringsmiljø i petascale, der øger programmørens produktivitet og kodeydelse/skalerbarhed, samtidig med at der opretholdes bagudkompatibilitet med aktuelle programmeringsværktøjer som MPI og Global Arrays. De numeriske funktioner, der er bygget på de parallelle værktøjer, giver et miljø på højt niveau til at komponere og løse numeriske problemer i mange (1-6+) dimensioner. Endelig er der bygget numeriske værktøjer på nye applikationer med indledende fokus på kemi, atom- og molekylærfysik, materialevidenskab og nuklear struktur.

Denne pakke indeholder de statiske biblioteker og teksthovedfilerne.

Libpsi3-dev
Kvantum kemisk programpakke - udviklingsbiblioteker
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PSI3 er et ab-initio quantum chemistry program. Det er specielt designet til præcist at beregne egenskaber for små til mellemstørrelse molekyler, med brug af højt korrelerede teknikker.

Dnene pakke indeholder de statiske biblioteker og teksthovedfiler.

Libsc-dev
Scientific Computing Toolkit - udviklingsfiler
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Scientific Computing toolkit (SC) tilbyder C++-klassebiblioteker for videnskabelig beregning. Inkluderet er klasser til at håndtere hukommelse, gemme og gendanne tilstanden for objekter, læse objekter fra en fil, parallel kommunikation, matrixalgebra, blandt mere.

Klassebibliotekerne understøttende kvantekemiprogrammer tilbydes med denne distribution af SC.

Denne pakke indeholder de statiske biblioteker og teksthovedfiler.

Libscalapack-mpi-dev
Scalable Linear Algebra Package - Dev files for MPI
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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 - udviklingsfiler
Maintainer: Debichem Team (Adrian Bunk)
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TiledArray er et skalerbart, block-sparse tensorbibliotek, der er designet til at hjælpe med hurtig opsætning af højtydende tensorudtryk, der for eksempel indgår i many-body kvantummekanik. Brugere kan sammensætte tensorudtryk med arbitrær kompleksitet, der tæt efterligner den matematiske notation.

Denne pakke indeholder de statiske biblioteker og teksthovedfilerne.

Libxc-dev
Library of Exchange-Correlation Functionals (development files)
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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
MPI-udviklingsfiler - metapakke
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Denne metapakke afhænger af udviklingsfilerne for den anbefalet MPI-implementering for hver platform, i øjeblikket Open MPI på alle platformene, hvor den findes og MPICH på de andre. Pakken, som denne afhænger af, har alternative henvisninger for de delte biblioteker libmpi og libmpi++ og for kompilere mpicc, mpic++/mpicxx/mpiCC, mpif77 og mpi90 og deres manualsider.

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