Elemental is a C++ framework for distributed-memory dense linear algebra that strives to be fast, portable, and programmable. It can be thought of as a generalization of PLAPACK to element-by-element distributions that also makes use of recent algorithmic advances from the FLAME project. Elemental usually outperforms both PLAPACK and ScaLAPACK, however, it heavily relies on MPI collectives so a good MPI implementation is crucial. Both pure MPI and hybrid OpenMP-MPI configurations are supported.
GetData is a library that provides an API to interface with dirfile databases. The dirfile database format is designed to provide a fast, scalable format for storing and reading binary, synchronously-sampled, time-ordered data. GetData was originally written for the BOOMERanG and BLAST experiments as a data format suitable for use for both quick-look and data reduction. It is now used by many other cosmological and astrophysical experiments including ACT, Planck, Spider, Keck, as well as other projects.
The CFD General Notation System (CGNS) provides a general, portable, and extensible standard for the storage and retrieval of computational fluid dynamics (CFD) analysis data. CGNS is designed to facilitate the exchange of data between sites and applications, and to help stabilize the archiving of aerodynamic data.
PDB2PQR is a Python software package that automates many of the common tasks of preparing structures for continuum electrostatics calculations, providing a platform-independent utility for converting protein files in PDB format to PQR format. These tasks include adding a limited number of missing heavy atoms to biomolecular structures, determining side-chain pKas, placing missing hydrogens, optimizing the protein for favorable hydrogen bonding, assigning charge and radius parameters from a variety of force fields.
APBS is a software package for the numerical solution of the Poisson-Boltzmann equation (PBE), one of the most popular continuum models for describing electrostatic interactions between molecular solutes in salty, aqueous media. Continuum electrostatics plays an important role in several areas of biomolecular simulation, including simulation of diffusional processes to determine ligand-protein and protein-protein binding kinetics, implicit solvent molecular dynamics of biomolecules, solvation and binding energy calculations to determine ligand-protein and protein-protein equilibrium binding constants and aid in rational drug design, and biomolecular titration studies.
Babel is an IDL-based language interoperability tool specific to engineering and scientific applications. It allows Fortran 77, Fortran 90, C, C++, Java, and Python to call each other in a single address space for maximum performance. Babel won a 2006 R&D 100 award from R&D Magazine.
The National Space Science Data Center's (NSSDC) Common Data Format (CDF) is a self-describing data abstraction for the storage and manipulation of multidimensional data in a platform- and discipline-independent fashion. It consists of a scientific data management package (known as the "CDF Library") that allows programmers and application developers to manage and manipulate scalar, vector, and multi-dimensional data arrays.
GetDP is a general finite element solver using mixed elements to discretize de Rham-type complexes in one, two, and three dimensions. The main feature of GetDP is the closeness between the input data defining discrete problems (written by the user in ASCII data files) and the symbolic mathematical expressions of these problems.
The ATLAS (Automatically Tuned Linear Algebra Software) project is an ongoing research effort focusing on applying empirical techniques in order to provide portable performance. It provides C and Fortran77 interfaces to a portably efficient BLAS implementation, as well as a few routines from LAPACK.