DebiChem C/C++/Fortran Development packages

This package is a binary incompatible upgrade to the blas-dev package. Several minor changes to the C interface have been incorporated.

BLAS (Basic Linear Algebra Subroutines) is a set of efficient routines for most of the basic vector and matrix operations. They are widely used as the basis for other high quality linear algebra software, for example lapack and linpack. This implementation is the Fortran 77 reference implementation found at netlib.

This package contains a static version of the library.

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 is Eigenvalue SoLvers for Petaflop-Applications.

This version contains the Fortran90 modules and the static library.

The FFTW library computes Fast Fourier Transforms (FFT) in one or more dimensions. It is extremely fast. This package contains the statically linked library, header files and test programs.

This package contains the header files and static libraries. For documentation, see libfftw3-doc.

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 version 3.X is a comprehensive FORTRAN library that does linear algebra operations including matrix inversions, least squared solutions to linear sets of equations, eigenvector analysis, singular value decomposition, etc. It is a very comprehensive and reputable package that has found extensive use in the scientific community.

This package contains a static version of the library.

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.

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.