A package of programs for performing extended Hueckel calculations on molecules and solids and visualizing the results. Visualization functionality for some quantum packages (ADF and LMTO) is also provided.
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.
This library is a Fortran 95 gnuplot interface for some Unix like OS'es. This provides some routines that enables direct access of a child gnuplot session from a Fortran 95 program. You will need a copy of fortranposix to make this work.
View, manipulate, analyze (LS fit, SVD, FT), and make figs of, spectra
Program for viewing, editing, manipulating, and analyzing absorbance spectra. Simple arithnetic includes making linear combinatins of up to 10 spectra. Advanced functions include fitting spectra as LC of standard basis spectra, singular value decomposition, Fourier transform, differentiation, integration, global fitting of 3D titration and kinetic data. Graphics features allow composing Figures and export to postscript files which can be converted to pdf, imported into photoshop for rasterization, or used in page design software like Illustrator.
PARAMESH is a package of Fortran 90 subroutines designed to provide an application developer with an easy route to extend an existing serial code which uses a logically cartesian structured mesh into a parallel code with adaptive mesh refinement(AMR).
Simulation, analysis, and management of the movement of water
Please see the “Files” link above to download different versions. The One-Water Hydrologic Flow Model (MODFLOW-OWHM, One-Water) is an integrated hydrologic flow (IHM) model that is an enhanced fusion of multiple MODFLOW (MF) versions. While maintaining compatibility with existing MF versions, MF-OWHM includes: linkages for coupled heads, flows, and deformation; facilitation of self-updating models, additional observation and parameter options for higher-order calibrations; and redesigned code for faster simulations. MF-OWHM represents a complete IHM that fully links the movement and use of groundwater, surface water, and imported water for consumption by agriculture and natural vegetation on the landscape, and for potable and other uses. This provides the foundation needed to address integrated hydrologic problems such as evaluation of conjunctive-use alternatives, sustainability analysis, including potential adaptation and mitigation strategies, and best management practices
Parallel finite element analysis
ParaFEM is an open source platform for parallel finite element analysis. The source code and philosophy are documented in the text book Smith, Griffiths and Margetts, "Programming the Finite Element Method", 5th Edition, Wiley, 2014. The software is written in modern Fortran and uses MPI for message passing.
Notice: RMG-Java is no longer in active development. Please find the latest version written in Python at http://reactionmechanismgenerator.github.io To see the website o the old Java version of RMG, visit http://rmg.sourceforge.net RMG (Java version) is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react (currently limited to C, H, O, and S atoms).
GNUDE is a complete suite of GNU C, C++, Fortran, and Java Cross Compilers, and the GDB CPU Simulator and Debugger for embedded microprocessor applications development. Targets development for ARM7, ARM9, and XScale applications.
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. 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.
PCP (Pattern Classification Program) is an open-source machine learning program for supervised classification of patterns. PCP is a binary executable running on Linux and Windows (under Cygwin environment).
Simple But Powerful VIM Based Build Environment With Flex & Bison
The project's main purpose is to combine the existing open source tools into a powerful development environment. This is not just a Visual Studio like development environment, but also a Notepad upgrade, which can also be used to perform common tasks in daily use.
Stress intensity factor (SIF) calculation from crack tip displacements
The code implements Muskhelishvili's complex function approach to calculate 2D stress intensity factors (modes I+II) from crack tip displacement fields. Surface displacements can be used with a plane stress elastic model. The code uses power/Fourier series expansion and a conformal mapping of an ellipse onto a circle.
Molecular Graphics and Dynamics. Molecular model builder. Part of the Ascalaph Designer http://sourceforge.net/projects/asc-designer/ project. Windows & Linux.
A geek code generator that generates 3.12 compatible geek code block. It lets you add your real age and many other functions not seen in other geek code generators. The geek code block is formatted dynamically, shown on screen and stored in a file
MieConScat is a GUI/Console program for generating MIE SCATtering data as a table of cross sections. It can generate scattering cross sections over specified angular ranges and total absorption cross sections. It was initially developed to aid work with optical particle counters (OPC) especially when CONverting data between cross section and diameter space. These methods are described in Rosenberg et al. 2012, Particle sizing calibration with refractive index correction for light scattering optical particle counters and impacts upon PCASP and CDP data collected during the Fennec campaign and CDP data collected during the Fennec campaign, http://www.atmos-meas-tech.net/5/1147/2012/amt-5-1147-2012.html
Two dimensional (2D) fine mesh finite element (FE) grid editing system. Includes constrained Delaunay triangulation, and automated grid resolution changes based on local attributes. Win32 and Motif GUIs. Mature application, now going open source.
Framework for blockstructured adaptive finite volume methods. Provides MPI-parallelized variant of the Berger-Oliger AMR algorithm for Beowulf-clusters. Uses Clawpack. Visualization and conversion tools for HDF4 files included.
The DUNS (Diagonalized Upwind Navier-Stokes)code is a 2D/3D, structured, multi-block, multi-species,reacting, steady/unsteady, Navier Stokes fluid dynamics code with q-omega turbulence model. It currently uses a diagonalized ADI procedure with upwind diff
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
Mendel’s Accountant is a biologically realistic, forward-time, parallel, numerical simulation program which models genetic change within a population, as affected by mutation and selection.
Project to develop a set of open source tool to help people working in the HVAC/R (heating, ventilation, air conditioning and refrigeration) area.
g2 is an easy to use, portable and powerful 2D graphics library. It provides a comprehensive set of functions for simultaneous generation of graphical output on different types of devices.
UPS is a source level C, C++ and Fortran debugger with an X windows interface. It's a very light debugger, but is quite efficient and works well. An ANSI compliant C interpreter is included.
FLENS (Flexible Library for Efficient Numerical Solutions) is a C++ library for scientific computing. It can be considered as a very convenient and --- at the same time --- extremely efficient interface for BLAS and LAPACK. But it is much more than this