Hermes -- a set of libraries and tools for the support of scientific simulation and data archival.
Calculation of normal depth in open channel based on Manning equation.
Solver for Manning's equation used for determination of normal depth in open channels. This is pre-alfa version for further development. The main executable file is bash script "mansol.sh", which should be run with the name of data file as argument. Some examples are given. During the execution, the main codes located in "sources" directory are compiled with gfortran.
(1)Plotting graph(2)Generate Cube file (3)Analyze wavefunction. wfn/fch files are needed, supporting dozens of properties. This project on sourceforge will not update, please visit http://multiwfn.codeplex.com for downloading the latest version.
Sources of the simulations package for the Planck satellite project
This project contains the sources for the simulation codes used within ESA's Planck mission (http://sci.esa.int/planck/)
ProtoFit is software for modeling the acid/base behavior of surfaces. The software is used for parameterizing surface protonation models and for visualization of potentiometric titration data.
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
Real Space Multigrid based electronic structure code.
News: V2.2.2 released on 10/14/2017 with minor bug fixes. News: V2.2 with performance enhancements, bug fixes and new features released on 06/26/2017. Sources are available with binaries to follow soon. News: V2.1 with many improvements released on 07/15/2016. Sources and binaries are available. RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted.
Massively parallel software for quantum chemistry calculations
Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is open-source software for massively parallel quantum chemistry calculations. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory and Density Functional Theory (DFT), and energy calculations of Second-order Moller-Plesset (MP2) perturbation theory. DFT calculations can be performed on 100,000 CPU cores of K Computer with high parallel efficiency.
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.
High Resolution Direct Numerical Simulation (DNS) of Two-Phase Flows
TPLS is a powerful and efficient 3D Direct Numerical Simulation (DNS) flow solver to simulate multiphase flows at unprecedented detail, speed and accuracy. This flow solver has been developed by Lennon Ó Náraigh (Mathematical Sciences, University College Dublin), Prashant Valluri (Engineering, University of Edinburgh), Toni Collis, David Scott and Iain Bethune (EPCC at the University of Edinburgh) and Peter Spelt (Université de Lyon1, Claude Bernard) under the aegis of several HECToR / ARCHER computer time grants and dCSE/eCSE programmes. The TPLS solver is highly parallelisable and can simulate flows at ultra high resolution ( > 30 million grid points). Key features are: 1) Ultra-parallelisable mixed OpenMP/MPI 2) ARCHER (> 2048 Cores) 3) Fortran and PETSc subroutines 4) Parallel I/O using NetCDF 5) 3D Decomposition 6) Gas/Liquid density ratios We also provide a simplified version of the code 'S-TPLS' to help new users understand the code structure and algorithms
Algae is a programming language for numerical analysis. We wrote it because we needed a fast and versatile tool, capable of handling large systems. Algae has been applied to interesting problems in aerospace and related fields for more than a decade.
Thickness Measurement Tool for SRIM
ThiMeT v1.0 Thickness Measurement Tool for SRIM ThiMeT is a code for thickness calculation using SRIM (www.srim.org) stopping power values. ThiMeT code also can be used for the determination of the required thickness for energy degraders which are needed for nuclear reactions. ThiMeT calculation is very easy and quick compared to the TRIM code calculation. Please cite ThiMeT code as C. YALÇIN, “Thickness measurement using alpha spectroscopy and SRIM”, J. Phys.: Conf. Ser. 590, 012050 (2015); http://www.thimet.org TTEC v2.4 TRIM Transmission Energy Calculation TTEC is a code for calculation of average transmission energy using "Transmit.txt" output file of TRIM Code (www.srim.org). ThiMeT also include TTEC code.
Fortran library with the Abaqus user material subroutines UMAT/VUMAT
This library contains several of user material subroutines for implicit quasi-static (UMAT) and explicit dynamic (VUMAT) versions of the Abaqus solver. The project web site: http://abumpack.sf.net. The Abaqus is a proprietary finite element (FE) code ( http://www.3ds.com/products-services/simulia/products/abaqus/). Users can write subroutines for use with the Abaqus. Linear elastic, isotropic hardening plasticity, Gurson-Tvergaard-Needleman (GTN), Rousselier constitutive models are provided. Quote this code as: A. Shterenlikht, N. A. Alexander, Levenberg-Marquardt vs Powell's dogleg method for Gurson-Tvergaard-Needleman plasticity model, Computer Methods in Applied Mechanics and Engineering 237-240:1-9 (2012). DOI: http://dx.doi.org/10.1016/j.cma.2012.04.018
A library collection of FORTRAN 90 subroutines and functions for the handling of raster images and for remote sensing applications. The 'fwtools' name evolved from 'framework tools'.
Molecular Graphics and Dynamics. Molecular model builder. Part of the Ascalaph Designer http://sourceforge.net/projects/asc-designer/ project. Windows & Linux.
FreeEOS is a Fortran library for calculating the equation of state using an efficient free-energy minimization technique that is suitable for physical conditions in stellar interiors.
MW and RF Harmonic Balance Simulator
The aim of this project is to translate the geostatistical BMELib Matlab Toolbox (http://www.unc.edu/depts/case/BMELIB/) into Python.
ChesROMS is developing a ROMS model of the Chesapeake Bay to help in the prediction of Harmful Algal Blooms. We hope to catalyze a new method of community modeling with involvement beyond the core researchers of the ChesROMS project.
A Suite of Programs implementing a fast approach to the Debye Function Analysis (DFA) of powder diffraction data from nanocrystalline and/or non-ordered materials. See J. Appl. Cryst. 2015, 48, 2026-2032
Note: This project is no longer maintained. A newer version of the program is at https://code.google.com/p/digest2/. Statistical ranging for short arc moving object astrometry. Accepts atstrometry in MPC 80 charcater observation format, rates objects on likelyhood that they are yet-unknown near Earth objects.
A modified version of EnergyPlus v. 7 or 8.
EPx is a "modified version of EnergyPlus v. 7 or 8", a fork of the open-source building energy simulation engine developed by the US Department of Energy. This project also contains the canonical open-source releases of the unmodified EnergyPlus source code.
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
Open source development for FluidEarth (https://fluidearth.net/default.aspx) which supports the OpenMI Standard (http://openmi.sourceforge.net) Here are OpenMI Association approved applications.
This software is a computer program whose purpose is to fortran mathematics library and some solve linear equation in high performance computing. I create this software for for my last year of engineer school (Scientific Computing Option)