DebiChem Project
Summary
C/c++/fortran development
sviluppo in C/C++/Fortran per DebiChem

Questo metapacchetto installa i pacchetti di sviluppo utili per i chimici.

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, libreria statica
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Questo pacchetto è un aggiornamento binario incompatibile al pacchetto blas-dev. Sono state incorporate svariate modifiche secondarie all'interfaccia C.

BLAS (Basic Linear Algebra Subroutines) è un insieme di procedure efficienti per la maggior parte delle operazioni di base su matrici e vettori. È ampiamente usato come base per altri software di algebra lineare di qualità elevata, per esempio lapack e linpack. Questa implementazione è quella di riferimento per Fortran 77 che si trova dentro netlib.

Questo pacchetto contiene una versione statica della libreria.

Libelpa-dev
risolutori di autovalori per applicazioni petaflop (versione di sviluppo)
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ELPA sta per Eigenvalue SoLvers for Petaflop-Applications.

Questa versione contiene i moduli Fortran90 e la libreria statica.

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
libreria per calcolare le trasformate di Fourier veloci (FFT) - sviluppo
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La libreria FFTW calcola le trasformate di Fourier veloci (FFT) in una o più dimensioni. È estremamente veloce. Questo pacchetto contiene la libreria linkata staticamente, i file header e i programmi di test.

Questo pacchetto contiene i file header e le librerie statiche. Per la documentazione vedere 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 (development files)
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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
libreria di routine per l'algebra lineare 3 - versione statica
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LAPACK versione 3.X è una libreria FORTRAN esaustiva che effettua operazioni di algebra lineare con incluse le inversioni di matrici, le soluzioni del metodo dei minimi quadrati di insiemi lineari di equazioni, analisi di autovettori, decomposizione ai valori singolari, ecc. È un pacchetto veramente esaustivo e degno di rispetto che ha trovato un vasto uso nella comunità scientifica.

Questo pacchetto contiene una versione statica della libreria.

Libmadness-dev
Numerical Environment for Scientific Simulation (development files)
Maintainer: Debichem Team (Adrian Bunk)
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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
insieme di programmi di chimica quantistica (librerie di sviluppo)
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PSI3 è un programma di chimica quantistica ab-initio. È progettato specialmente per calcolare accuratamente le proprietà di molecole piccole o medie usando tecniche ad alta correlazione.

Questo pacchetto contiene le librerie statiche e i file header.

Libsc-dev
toolkit Scientific Computing (file di sviluppo)
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Il toolkit Scientific Computing (SC) fornisce librerie di classi C++ per il calcolo scientifico. Sono incluse classi fra le altre cose per la gestione della memoria, il salvataggio e il recupero dello stato degli oggetti, la lettura degli oggetti da un file di input, comunicazioni parallele, algebra delle matrici.

Con questa distribuzione di SC sono fornite librerie con classi che supportano applicazioni di chimica quantistica.

Questo pacchetto include le librerie statiche e i file header.

Libscalapack-mpi-dev
pacchetto per algebra lineare scalabile - file di sviluppo per MPICH
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ScaLAPACK è la versione parallela di LAPACK usata su cluster.

Ci sono pacchetti per le librerie condivise, per le librerie statiche e i file di sviluppo (questo) e per i programmi di test.

Sono inclusi anche:

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

Questo è un pacchetto fittizio che dipende dal pacchetto di sviluppo di scalapack compatibile con l'implementazione predefinita di MPI su questa architettura.

Libtiledarray-dev
Block-Sparse Tensor Library (development files)
Maintainer: Debichem Team (Adrian Bunk)
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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)
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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
Standard MPI development files (metapackage)
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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.

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