DebiChem C/C++/Fortran Development packages

Dieses Paket ist ein binär nicht kompatibles Upgrade des Pakets blas-dev. Mehrere geringfügige Änderungen an der C-Schnittstelle wurden berücksichtigt.

BLAS (Basic Linear Algebra Subroutines) ist eine Sammlung von effizienten Routinen für die Mehrzahl der grundlegenden Vektor- und Matrizenoperationen. Sie werden häufig als Basis für andere qualitativ hochwertige Software für Lineare Algebra, z.B. lapack und linpack, verwendet. Diese Implementierung ist die bei netlib erhältliche Fortran-77-Referenzimplementierung.

Dieses Paket enthält eine statische Version der Bibliothek.

BTAS (Basic Tensor Algebra Subroutines) is a library for tensor algebra. It is a reference implementation of the Tensor Working Group concept spec.

This package contains the static libraries and the header files.

DBCSR is a library designed to efficiently perform sparse matrix matrix multiplication, among other operations. It is MPI and OpenMP parallel.

ELPA steht für Eigenvalue SoLvers for Petaflop-Applications.

Diese Version enthält die Fortran90-Module und die statische Bibliothek.

Die Bibliothek FFTW berechnet ein- oder mehrdimensionale schnelle Fourier-Transformationen (FFT). Sie ist extrem schnell. Dieses Paket enthält die statisch gelinkte Bibliothek, Header-Dateien und Testprogramme.

Dieses Paket enthält die Header-Dateien und statischen Bibliotheken. Die Dokumentation ist im Paket libfftw3-doc enthalten.

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.

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.

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.

LAPACK in der Version 3.0 ist eine umfassende FORTRAN-Bibliothek für Operationen der linearen Algebra, wie z.B. Matrizeninvertierung, Lösung von linearen Gleichungssystemen mit der Methode der kleinsten Quadrate, Eigenwertanalyse, Singulärwertzerlegung usw. Es ist ein sehr umfassendes und angesehenes Paket, das umfangreiche Verwendung in der wissenschaftlichen Gemeinschaft gefunden hat.

Dieses Paket enthält eine statische Version der Bibliothek.

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.

OpenMM is a software toolkit for performing molecular simulations on a range of high performance computing architectures. This package provides C++ header files for the development with that library.

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.

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.

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.

Provides C++ API for creating molecular models whose dynamics can be simulated using the SimTK Simbody library. Molmodel is a programmer's toolkit for building reduced-coordinate, yet still all-atom, models of large biopolymers such as proteins, RNA, and DNA. One can control the allowed mobility. By default, Molmodel builds torsion-coordinate models in which bond stretch and bend angles are rigid while bond torsion angles are mobile. But one is able to rigidify or free any subsets of the atoms, such as the rigid benzene ring.

Molmodel is a C++ API for biochemist-friendly molecular modeling that extends the Simbody API to simplify construction of high-performance articulated models of molecules.

This package contains development files.

Spglib is a C library for crystal symmetry determination. Symmetry operations, space groups and other data can be obtained using this symmetry finder.

Features include:

• Identify space-group type
• Find symmetry operations
• Find a primitive cell
• Search irreducible k-points
• Refine crystal structure
• Wyckoff position assignment

This package contains static library and header files.

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.

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

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.

Dieses Metapaket hängt von den Entwicklungsdateien der empfohlenen MPI-Implementierung für jede Plattform ab. Derzeit ist das Open MPI auf allen Plattformen, auf denen es existiert, und MPICH auf den anderen Plattformen. Das Paket, von dem es abhängt, hat entsprechende Links des »Debian alternatives system« zu den Laufzeitibliotheken libmpi und libmpi++ sowie für die Compiler mpicc, mpic++/mpicxx/mpiCC, mpif77 und mpi90 und deren Handbuchseiten.