GeographicLib is a small set of C++ classes for converting between geographic, UTM, UPS, MGRS, and geocentric coordinates, for gravity (e.g., EGM2008), geoid, and geomagnetic field (e.g., WMM2010) calculations, and for solving geodesic problems. For documentation, visit https://geographiclib.sf.io
Open source finite element software for multiphysical problems
Elmer is a finite element software for numerical solution of partial differential equations and multiphysical problems. It includes models of structural mechanics, fluid dynamics, heat transfer, electromagnetics etc. Elmer home is www.csc.fi/elmer
XDrawChem is an application for chemistry drawing and analysis.
XDrawChem is an application for drawing and analyzing chemical structures and reactions. Please visit the website for full details. Download source and binary releases here, and clone the source from GitHub at the external link above.
ffnet is a fast and easy-to-use feed-forward neural network training solution for python. Many nice features are implemented: arbitrary network connectivity, automatic data normalization, very efficient training tools, network export to fortran code. Now ffnet has also a GUI called ffnetui.
Unit testing framework for Fortran with MPI extensions
pFUnit is a Fortran testing framework created by developers from NASA and NGC TASC. pFUnit offers a convenient, lightweight mechanism for Fortran developers to create and run software tests that specify the desired behavior for a given piece of code. See the website or wiki for more information.
Calculate time ephemerides in convenient form
Project to calculate and distribute the general relativistic corrections to clock rates for the surfaces of various solar system bodies. These corrections are also known as time ephemerides.
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.
Cellular Automata library for SUPercomputers (CASUP)
CASUP is a Cellular Automata (CA) library for HPC and supercomputers. It can be used in materials science (microstructure evolution, grain coarsening, fracture etc.), physics (Ising magnetisation) and for many other CA. CASUP project page: http://cgpack.sf.net. (The old project name was CGPACK). If you use the library, please reference it as: A. Shterenlikht, L. Margetts, Three-dimensional cellular automata modelling of cleavage propagation across crystal boundaries in polycrystalline microstructures, Proc. Roy. Soc. A 471:20150039, DOI: http://dx.doi.org/10.1098/rspa.2015.0039. CASUP can be linked with FE (e.g. MPI FE library ParaFEM, http://parafem.org.uk) for a multi-scale multi-physics CA-FE framework. CASUP extensively uses Fortran 2008 and 2018 coarrays, as well as MPI, OpenMP and do concurrent. CASUP can be used with Cray, Intel and GCC/OpenCoarrays compilers. Scaling beyond 100,000 cores on Cray XC30 was demonstrated.
The Earth System Modeling Framework provides high-performance software infrastructure and superstructure for the construction and coupling of climate, weather, and data assimilation applications.
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.
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.
DISCUS is a set of programs to simulate the atomic structure of disordered materials and calculate experimental properties such as diffuse scattering or the atomic pair distribution function.
Software for molecular simulations and trajectory analysis
We are proud to introduce version 3 of CAMPARI. This is a big step from version 2 primarily due to the comprehensive OpenMP (threads parallelism) support and due to significant improvements in both usability and performance. We have also again added a number of new algorithms from the recent literature, and CAMPARI of course continues to support the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing and analyzing molecular simulations, in particular of polymers of biological relevance. It focuses on a wide availability of algorithms for (advanced) sampling and is capable of combining Monte Carlo and molecular dynamics sampling in seamless fashion. CAMPARI offers the user a very high level of control over all implemented features. For more information and features, please refer to the project's homepage at http://campari.sourceforge.net. Version 2 is no longer actively maintained but the final version continues to be available.
http://loto.sourceforge.net/ hosts 4 projects of free software related to materials science and physics. They are loto, feram, compasses and xtalgrowth.
Intellect Modeling Kit ~ AI intellect-based apps development suite
Intellect Modeling Kit is an alternative to traditional Artificial Intelligence, intended to build apps assisting human intellect on the steps of its activity: * Observation * Producing propositions based on knowledge * Elimination of impossible propositions * Selection and verification of the most appropriate propositions * Memorizing - converting data to information and new knowledge item creation * Abstraction finding – building artificial objects, representing group of real objects featuring typical signs of group Any human knowledge written and spoken can be uploaded to IMK in a straight way by any expert not familiar with software coding. The IMK components are designed to create ready-to-use software application using simple text files provided by people. IMK accepts human knowledge and develops new knowledge together with people. The activity of IMK could be verified by human expert on every stage. IMK assists intellectual activity, but does not replace us.
FDS and Smokeview Development has moved to http://fire.nist.gov/fds please update your bookmarks.
Fortran library to compute positions of celestial bodies
libTheSky is a Fortran library to compute positions of celestial bodies (Moon, planets, stars) and events (conjunctions, eclipses). It forms the core of the software that produces the Dutch popular-astronomy website http://hemel.waarnemen.com
Framework for Aquatic Biogeochemical Models
The Framework for Aquatic Biogeochemical Models (FABM): a Fortran 2003 programming framework for biogeochemical models of marine and freshwater systems. FABM enables complex biogeochemical models to be developed as sets of stand-alone, process-specific modules. These can be combined at runtime to create custom-tailored models. This approach has been adopted to implement several large ecosystem models in FABM, including ERSEM (marine), and AED and PCLake (freshwater). FABM has also been used to model suspended sediment and redox chemistry. FABM has been coupled to several hydrodynamic models, including GOTM, GETM, GLM, MOM4 and MOM5. It also comes with a stand-alone box model driver. FABM uses modern software standards: it is coded in object-oriented Fortran 2003, has a build system based on CMake, and uses YAML files for configuration.
console to calculate airflow around an airfoil based on RANS approach
RANSFOIL is a console program to calculate airflow field around an isolated airfoil in low-speed, subsonic, transonic or supersonic regime by numerically solving the Reynolds averaged Navier-Stokes (RANS) equations using mature computational fluid dynamics (CFD) method. As postprocess results, the aerodynamic parameters of the airfoil, e.g., lift coefficient and drag coefficient, can be integrated from the airflow distribution near wall boundary. In addition, the coupling between airflow and heat transfer and the effect of surface roughness on near wall flow are considered by this program, it can be used for engineering calculation of the friction drag and heat transfer coefficients on airfoil surface. RANSFOIL reads airfoil coordinates from a 1D XYZ file as only input, then outputs grid and solution files in 2D PLOT3D format to record grid coordinates and airflow data and a report file to show aerodynamic parameters.
is a molecular viewer & model builder for quantum chemistry programs. It has an interface with NWChem, CP2K and PC GAMESS/Firefly quantum programs. http://www.biomolecular-modeling.com/Products.html
General purpose de novo molecular design software
Although many potential applications exist in chemistry and material science, software to allow the general application of de novo structure-based design methods in supramolecular chemistry was non-existent. To address this limitation we created HostDesigner, a code that builds and evaluates millions of molecules in minutes. This command line executable builds 3D molecular structures by covalently connecting user-defined input fragments with pre-computed hydrocarbon fragments from a library. The results are ranked with respect to desired geometric constraints defined by the user. See the User's Manual for further details including a list of literature citations for example applications. Download includes User's Manual, HostDesigner 4.0 source code (in Fortran), data files, example input, HDViewer executables for MacOS, Linux, and Windows, and mengine source code (in C). HostDesigner was developed and posted by author Dr. Benjamin P Hay
SIGPROC - a collection of signal processing programs developed for pulsar data reduction has been developed and maintained since 1999. The package is used to search for and visualize the presence of pulsed signals in noisy radio astronomy data.
Open source codes related to dissipative particle dynamics
SunlightDPD provides a home for open source codes related to the dissipative particle dynamics (DPD) simulation method. Currently the file release contains the HNC integral equation code.
Advanced numerical instruments: adaptive meshing, FE methods, solvers
Ani3D 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.
A library to compute the electron and chemical kinetics on plasmas
PLASMAKIN is a package to handle physical and chemical data used in plasma physics modeling and to compute gas-phase and gas-surface kinetics data: particle production and loss rates, photon emission spectra and energy exchange rates.