MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for the Python programming language, allowing any Python program to exploit multiple processors.

This package is constructed on top of the MPI-1/MPI-2 specification and provides an object oriented interface which closely follows MPI-2 C++ bindings. It supports point-to-point (sends, receives) and collective (broadcasts, scatters, gathers) communications of any picklable Python object as well as optimized communications of Python object exposing the single-segment buffer interface (NumPy arrays, builtin bytes/string/array objects).

ESPResSo is a highly versatile software package for performing and analyzing scientific Molecular Dynamics many-particle simulations of coarse-grained atomistic or bead-spring models as they are used in soft-matter research in physics, chemistry and molecular biology. It can be used to simulate systems such as polymers, liquid crystals, colloids, ferrofluids and biological systems, for example DNA and lipid membranes.

cereal is a header-only C++11 serialization library. cereal takes arbitrary data types and reversibly turns them into different representations, such as compact binary encodings, XML, or JSON. cereal was designed to be fast, light-weight, and easy to extend - it has no external dependencies and can be easily bundled with other code or used standalone.

LFortran is a modern open-source (BSD licensed) interactive Fortran compiler built on top of LLVM. It can execute user's code interactively to allow exploratory work (much like Python, MATLAB or Julia) as well as compile to binaries with the goal to run user's code on modern architectures such as multi-core CPUs and GPUs.

This Project contains several packages which might be interesting for educational use.

Txt2tags is a document generator. It reads a text file with minimal markup such as **bold** and //italic// and converts it to the multiple formats.

GROMACS is a versatile and extremely well optimized package to perform
molecular dynamics computer simulations and subsequent trajectory
analysis. It is developed for biomolecules like proteins, but the
extremely high performance means it is used also in several other field
like polymer chemistry and solid state physics. This version has the
dynamic libs and executables; to hack new utility programs you also
need the headers and static libs in gromacs-dev. Linux kernel 2.4 or
later is STRONGLY recommended on Pentium III and later processors since
GROMACS then can use assembly loops with SSE instructions.

libcerf, a self-contained numeric library that provides an efficient and accurate implementation of complex error functions, along with Dawson, Faddeeva, and Voigt functions.

libquo, a high-level, easy to use programming interface tailored specifically
for MPI/MPI+X codes that may benefit from evolving process binding policies
during their execution. QUO allows for arbitrary process binding policies to
be enacted and reverted during the execution of an MPI/MPI+X application as
different computational phases are entered and exited, respectively.

Voro++ is a software library for carrying out three-dimensional computations of the Voronoi tessellation. A distinguishing feature of the Voro++ library is that it carries out cell-based calculations, computing the Voronoi cell for each particle individually. It is particularly well-suited for applications that rely on cell-based statistics, where features of Voronoi cells (eg. volume, centroid, number of faces) can be used to analyze a system of particles.

VOTCA is a software package which focuses on the analysis of molecular dynamics data, the development of systematic coarse-graining techniques as well as methods used for simulating microscopic charge (and exciton) transport in disordered semiconductors.