(We have migrated this project to github [June 1 2015)] http://github.com/msg-byu/enumlib). The source files have been removed from sourceforge. Go to github (link above) for the latest copy. <<<< OLD SUMMARY >>>> A Fortran 95 implementation of an algorithm for generating derivative structures of a parent lattice. The algorithm is discussed in detail in: Gus L. W. Hart and Rodney W. Forcade, "Algorithm for generating derivative structures," Phys. Rev. B 77 224115 (26 June 2008) http://msg.byu.edu/papers/GLWHart_enumeration.pdf Gus L. W. Hart and Rodney W. Forcade, "Generating derivative structures from multilattices: Application to hcp alloys," Phys. Rev. B 80 014120 (July 2009) http://msg.byu.edu/papers/multi.pdf Gus L. W. Hart, Lance J. Nelson, and Rodney W. Forcade, "Generating derivative structures at a fixed concentration," Comp. Mat. Sci. 59 101-107 (March 2012) http://msg.byu.edu/papers/enum3.pdf
GVIB is a user friendly package for vibrational analysis. Given a molecular geometry, it will calculate vibrational frequencies and intensities using anharmonic internuclear potential.
Hermes -- a set of libraries and tools for the support of scientific simulation and data archival.
This is an educational example of how to run a numerical model (in Fortran) from Python, including data handling (netCDF), configuration with a config file, etc.
Analysis software for Nbody/SPH or SPH simulations (e.g. performed with Gadget II). See http://sourceforge.net/apps/wordpress/hyplot/about and http://sourceforge.net/apps/trac/hyplot/wiki for more information.
WARNING: Project moved to http://github.com/scemama/irpf90 IRPF90 is a Fortran90 preprocessor written in Python for programming using the Implicit Reference to Parameters (IRP) method. It simplifies the development of large fortran codes in the field of scientific high performance computing.
LINARP - Linarp Is Not A Rietveld Program; Software for the analysis of crystallographic data
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).
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
An easy to use, yet save and fast linear algebra library. LinAl is designed to be compatible with the one and only true language for numerical computations, which is FORTRAN. It is based on STL containers and algorithms.
Manufactured Analytical Solution Abstraction (MASA): a library for applying the Method of Manufactured Solutions to verification of numerical software used for solving systems of nonlinear algebraic and differential equations.
the MMM to HADDOCK tool
MISHAP is the open-source MMM in silico simulated spin label to HADDOCK program. MISHAP aims to take spin labelled proteins and the distance distributions between labels from in silico (MMM) calculations or experimental data (from pulsed electron-electron double resonance experiments which have been analysed with DeerAnalysis) and pass them to the biomolecular docking program HADDOCK as docking restraints.
Modular System for Shelves and Coasts
The Modular System for Shelves and Coasts (MOSSCO) is a coupling framework for Earth System Models. It helps users to integrate their own numerical models with other developments. Quick Start: git clone git://git.code.sf.net/p/mossco/setups mossco-setups git clone git://git.code.sf.net/p/mossco/code mossco-code cd mossco-code cat QuickStart.md or read online https://sf.net/p/mossco/code/ci/master/tree/QuickStart.md Beware: this is alpha software, expect trouble! ------------------------- Better, read the full documentation online http://www.mossco.de/doc or make it yourself make doc acroread doc/mossco_documentation.pdf ---------------------- Why MOSSCO? MOSSCO, the "Modular System for Shelves and Coasts" is a framework for coupling processes or domains that are originally developed in standalone numerical models. The software MOSSCO implements this infrastructure in the form of a library of components and couplers, and of example coupled application.
MetabolODE derives, solves, and optimizes a set of differential equations describing the metabolic flux through any biochemical pathway.
Nonlinear Krylov acceleration of fixed-point and Newton-like methods
Nonlinear Krylov Acceleration (NKA) is a method for accelerating the convergence of fixed-point (Picard) iterations. Many Newton-like and inexact Newton methods are fixed point iterations. The NKA project provides the canonical implementation of the method for several programming languages. The black-box accelerator is simple to integrate into existing code. Placed in the iteration loop, it observes the sequence of solution updates and replaces them with improved updates using information it has gleaned from previous solution iterates. It was only recently recognized (2011) that NLK is essentially equivalent to Anderson Acceleration for a specific choice of mixing parameter. NLK was independently devised in the late 1980's using a very different approach, and though it leads to the same algebraic method, NLK's organization is somewhat different, and arguably superior. The NLK approach also provides clear rationale for the proper choice of Anderson's arbitrary mixing parameter.
A Python environment for large and sparse linear and nonlinear optimization using intuitive interfaces to linear algebra tools and subproblem solvers written in low-level languages. It provides building blocks to experiment with new ideas and algorithms.
NOSE is a package for simulation of linear and non-linear optical and infrared spectra, including absorption, fluorescence, circular dichroism, pump-probe, photon echo and other.
Numerikus is an attempt to build a set of numerical libraries written in C/C++, Fortran, Java and C# for single processor and multi-core processors. It wil have from basic functions to Linear Algebra solvers and ODE's and PDE's methods.
Real-time interactive 3D graphics API for scientific simulations
OpenFrames is an Application Programming Interface (API) that provides the ability to add interactive 3D graphics to any scientific simulation. A simulation developer can use OpenFrames to specify what they want to visualize, without having to know any details of computer graphics programming. Visualizations created using OpenFrames are cross-platform, hardware accelerated with OpenGL, and designed specifically to minimize computational overhead. They can be embedded within an existing GUI framework (e.g. Qt, wxWidgets, Winteracter) or created in independent OS-native windows. The OpenFrames API itself is written in C++, and bindings are available for C and Fortran.
A user community and inclusive package of compatible routines available to diverse astronomy users. Application services to include astronomical lab control, image processing and amateur exploration that continues to adapt to meet a wide range of needs.
PSRPOP - a package to simulate radio pulsar populations has been undergoing development and use since 2003. The package is used to infer the underlying properties of pulsars and help make predictions for future surveys.
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.
**** This page is not used for this project any longer. *** Please update your bookmarks and go to https://github.com/UUPharmacometrics/PsN