APBS is a software package for the numerical solution of the Poisson-Boltzmann equation, a popular continuum model for describing electrostatic interactions between molecular solutes over a wide range of length scales. <http://www.poissonboltzmann.org/>. Please register at http://goo.gl/LGVU5j before downloading!
Advanced numerical instruments: adaptive meshing, FE methods, solvers
Ani2D provides portable libraries for each step in the numerical solution of systems of PDEs with variable tensorial coefficients: (1) unstructured adaptive mesh generation, (2) metric-based mesh adaptation, (3) finite element discretization and interpolation, (4) algebraic solvers.
BrennerMD is a public domain Fortran molecular dynamics program by Donald Brenner and other people. This project is to maintain the original source code and to build a Python interface on top of it.
COmputational fluid dyNamics STRUctured grid CreaTor for 2D airfoils
Construct2D is a grid generator designed to create 2D grids for CFD computations on airfoils. The grids are generated in Plot3D format. The only required input file is the set of coordinates defining the airfoil geometry, using the same format as XFoil, the popular vortex-panel code for airfoil analysis. Construct2D can create grids with O topology (recommended for airfoils with a blunt trailing edge) or C topology (recommended for airfoils with a sharp trailing edge). Now available in version 2.0: hyperbolic grid generation to create higher quality grids in a fraction of the time compared to elliptic grid generation. Elliptic grid generation is still available also. Smooth airfoil surface spacing is handled automatically with user-controlled clustering parameters. Also included is a visualizer written in Python with matplotlib.
The epler project's main intention is to provide a library with bindings to C++, and eventually C, Python and Fortran for manipulating, analyzing and visualizing large datasets. Building frontends on top of this isolated library is also planned.
numerical simulation code solving transport equations in 2D
fosite is a generic framework for the numerical solution of 2D hyperbolic conservation laws in generalized orthogonal coordinates. Its main purpose is the simulation of compressible flows with either rotational symmetry or slab symmetry. The underlying numerical solution method belongs to the family of unsplit conservative finite volume TVD schemes. The method is 2nd order accurate in space and uses high order Runge-Kutta and multistep schemes for time evolution. In addition to the pure advection code several source terms have been implemented including viscous diffusion and gravitational acceleration. Due to its modular object-oriented design it is very easy to add new features to the code.
Set of scripts based on gaussian optics, which allow you to analyze the image waist created from a gaussian beam, and quickly determine 1-lens and 2-lens mode matching configurations to match a beam waist to another waist size
IFEFFIT is a library and set of interactive programs for the analysis of x-ray absorption fine-structure (XAFS) data. IFEFFIT combines state-of-the-art analysis algorithms with graphical display of XAFS data, and general data manipulation. It can be
Data Processing and Analysis for X-ray Spectroscopy and More
Larch is a scientific data processing language that is designed to be easy to use for novices and complete enough for advanced data processing and analysis. Larch provides a wide range of functionality for dealing with arrays of scientific data, and basic tools to make it easy to use and organize complex data. Larch has been primarily developed for dealing with x-ray spectroscopic and scattering data, especially the kind of data collected at modern synchrotrons and x-ray sources. Larch is written in Python and relies heavily on the standard tools for scientific computing with Python (numpy, scipy, matplotlib, and h5py).
LibCPIXE is a library for simulation of Particle Induced X-ray emission spectra.
pp->gamma cross sections parametrization
This library contains the parametrization of pp->gamma cross section functions based on Phys.Rev. D90 (2014) 12, 123014 (astro-ph/1406.7369) work. The functions are written in Python, Fortran and Matlab. Please, if you use this library DO NOT reference to this webpage, instead reference to Phys.Rev. D90 (2014) 12, 123014 (astro-ph/1406.7369), "Parametrization of gamma-ray production cross-sections for pp interactions in a broad proton energy range from the kinematic threshold to PeV energies" by Ervin Kafexhiu, Felix Aharonian, Andrew M. Taylor, Gabriela S. Vila
MRCWA - Multilayer Rigorous Coupled Wave Analysis is a fast, flexible optical grating solver. It calculates an exact solution to the Maxwell equations for the diffraction of light from an optical grating with arbitrary profile and materials.
Software for electromagnetic simulation
MaxFem is an open software package for electromagnetic simulation by using finite element methods. The package can solve problems in electrostatics, direct current, magnetostatics and eddy-currents. We have moved the installers to the MaxFEM website (see below). In order to improve MaxFEM, we will require you to fill out a simple form before downloading them.
Carbon Fullerene and Capped Nanotube Generator
NanoCap is a generic application for the construction of low energy fullerene and capped nanotube structures. It provides an ideal tool to accompany the study of finite carbon molecules using computer simulation. The implementation involves a standalone application which includes a GUI and allows for dynamic visual inspection through 3D rendering. In addition, the NanoCap core libraries can be used in custom Python scripts that enabled the user to produce structures in bulk or to include the structure generation routines into pre-existing code.
Open-GMF is an open Ground Water Modeling Framework for hydrogeologists and reservoir engineers. It is an extensible development environment for finite-difference, finite-element, and finite-volume models tailored to specific problems.
The Parallel Seismic Earth Imaging System (PSEIS) is designed for geophysical research and parallel processing of large datasets. Interoperation and emulation are used to leverage other seismic processing software, existing skills and infrastructure.
Interactive program to calculate electronic properties in graphene
Calculate electronic properties of graphene-like systems with a user friendly interface. The code uses the tight binding approximation and it is able to stude in a 0D, 1D and 2D geometries, orbital and magnetic fields, intrinsic and extrinsic spin-orbit coupling, sublattice imbalance, and interactions at the mean field level. The most recent version can be found in https://github.com/joselado/quantum-honeycomp Example videos https://www.youtube.com/watch?v=8gO1yRmwgAs https://www.youtube.com/watch?v=FQlkqAW7Nhs https://www.youtube.com/watch?v=R7Kt3_DHTtM https://www.youtube.com/watch?v=tQKG_h0FaTM
Interactive electronic quantum transport
Interactive program to perform quantum transport calculations by means of the Landauer and scattering matrix formalism, in a two terminal geometry. The Hamiltonians of leads and scattering region can be modified, adding exchange fields, mass, spin-orbit coupling or superconductivity.
SMMP (Simple Molecular Mechanics for Proteins) is a program library for protein simulations with an emphasis on advanced Monte Carlo algorithms. It includes various force fields to calculate the energy of a protein and protein-protein interactions.
The aim of project is creating program environment for solving some integral equations, arising at solving mathematical problems of the diffraction theory.
Space Science library for Python - contains superposed epoch classes, drift shell tracing, access to magnetic field models, streamline tracing, bootstrap confidence limits, time and coordinate conversions, etc.
Telluride is a Los Alamos National Laboratory project for simulation of metal casting and welding - free-surface incompressible flow with heat transfer (conductive, convective, and radiative), phase change (melting and solidification), and other physics.
Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.
Diffraction related calculations in Fortran 2003
full snapshots of CRYSFML code and parts of SXTALSOFT code
python library for shock response spectrum (SRS) analysis.
The shock response spectrum (SRS) allows to estimate transient acceleration signals in terms of a maximum response of a dynamic vibration system. Its origin probably dates from civil engineering and the problem of seismic excitations, i.e. earthquake response of buildings, see Clough Penzien 1975. The SRS is a spectrum, i.e. a curve giving the maximum acceleration response depending on frequency. It is derived from a 1-mass-spring-damper vibration system being excited by a base excitation, i.e. an acceleration. freesrs calculates the shock response spectrum (SRS) and is a small library with Python and Fortran files. The Fortran files consist of • SmallwoodFilter.f and • GenShockTimeHistories.f They are linked to Python by using the comfortable f2py tool. Latest version is 1.1.1, including now the ability to perform a full install via setup.py.