Search Results for "open-shell"
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Showing 385 open source projects for "open-shell"
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CPSeis is the open-source version of ConocoPhillips' former seismic processing system. Uses Fortran 90 and C/C++ layers for I/O. The new system was designed using an MPI-parallel model and works well on Linux clusters or on individual workstations.
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Free DELTA
Software tools for processing taxonomic descriptions in DELTA format
The Free DELTA Project is a free, open-source, software alternative for a generic system to the processing of taxonomic descriptions based on the DELTA (DEscription Language for TAxonomy) format. -
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HEALPix
Data Analysis, Simulations and Visualization on the Sphere
Software for pixelization, hierarchical indexation, synthesis, analysis, and visualization of data on the sphere. Please acknowledge HEALPix by quoting the web page http://healpix.sourceforge.net (or https://healpix.sourceforge.io) and publication: K.M. Gorski et al., 2005, Ap.J., 622, p.759 Full software documentation available at https://healpix.sourceforge.io/documentation.php Wiki Pages: https://sourceforge.net/p/healpix/wiki/Home Exchanging Data with HEALPix (in FITS files):... -
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Elmer finite element software
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 -
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An all-electron full-potential linearised augmented-planewave (FP-LAPW) code. Designed to be as developer friendly as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably.
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SWAN is a third-generation wave model, developed at Delft University of Technology, that computes random, short-crested wind-generated waves in coastal regions and inland waters.
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XDrawChem
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. -
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librsb
A shared memory parallel sparse matrix library including Sparse BLAS.
librsb is a library for sparse matrix computations featuring the Recursive Sparse Blocks (RSB) matrix format. This format allows cache efficient and multi-threaded (that is, shared memory parallel) operations on large sparse matrices. The most common operations necessary to iterative solvers are available, e.g.: matrix-vector multiplication, triangular solution, rows/columns scaling, diagonal extraction / setting, blocks extraction, norm computation, formats conversion. The RSB format is... -
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HYPE
hydrological model for simulation of water and water quality over time
Please go to project home (https://hypeweb.smhi.se/model-water/) or wiki-pages (http://hype.smhi.net/wiki/doku.php?id=start) for more information. The hydrological model HYPE is developed at the Swedish Meteorological and Hydrological Institute (SMHI). The model simulates water, nutrients and other substances in small and large river catchments. Included in the project is HYSS, which is needed to run the model. It handles input and output and the simuation over time. -
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SWASH is a general-purpose numerical tool for simulating unsteady, non-hydrostatic, free-surface, rotational flow and transport phenomena in coastal waters as driven by waves, tides, buoyancy and wind forces. It provides a general basis for describing wave transformations from deep water to a beach, port or harbour, complex changes to rapidly varied flows, and density driven flows in coastal seas, estuaries, lakes and rivers.
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...Code is parallelized and runs on laptops, desktops and clusters. The code precision is adjustable, it is fast and uses little memory. CFIE is used for closed surfaces, and EFIE for open PEC surfaces. Can function on GMSH, GiD and ANSYS meshes.
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CFD Utilities
CFD-related Fortran libraries and applications
UPDATE: As of March 2023, the CFDTOOLS project has moved its public repository to NASA's official organization on GitHub: https://www.github.com/nasa/cfdtools While this repository will remain available, it will no longer receive updates or be monitored for issues. Please see the link above for latest releases and issue status. ---- The CFD Utility Software Library (previously known as the Aerodynamics Division Software Library at NASA Ames Research Center) contains nearly 30... -
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ransfoil
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... -
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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.
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ERmod
Approximate solvation free energy calculator
ERmod (Energy Representation Module) is a program to calculate the solvation free energy based on the energy representation method (J. Chem. Phys. 113, 6070 (2000)). The program allows users to calculate the solvation free energy to arbitrary solvents, including inhomogeneous systems, and can run in cooperation with state-of-art molecular simulation software, such as LAMMPS, GROMACS and/or AMBER. -
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libTheSky
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 -
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FFTW++ is a C++ header class for the FFTW Fast Fourier Transform library that automates memory allocation, alignment, planning, wisdom, and communication on both serial and parallel (OpenMP/MPI) architectures. In 2D and 3D, hybrid dealiasing of convolutions substantially reduces memory usage and computation time. Wrappers for C, Python, and Fortran are included.
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GWtool
Simple tools for working with gravitational waves
GWtool: simple tools for working with gravitational waves -
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Structural Analysis Program for Civil Engineering.Can evaluate structures for static or dynamic seismic analysis. Dynamic analysis is made by accelerograms. Any analysis can be linear or non linear.
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antennas
Antenna Resources
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Iterate is an implementation of the Bravais-lattice-finding algorithm from: Andrews and Bernstein, Acta Cryst. (1988). A44, 1009-1018 Lattices and Reduced Cells as Points in 6-Space and Selection of Bravais Lattice Type by Projections.
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The Ocean Land Atmosphere Model (OLAM) is a new global general circulation/climate prediction model that will allow to “nest down” to any desired resolution using a flexible mesh refinement technique that works on either triangular or hexagonal g
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libSUFR
A library containing Some Useful Fortran Routines
libSUFR contains Some Useful Fortran Routines that I wrote for my own use, but that may also be useful for others. At the moment, it also "SUFRs" from the fact that Fortran module files are compiler-dependent... -
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CAMPARI
Software for molecular simulations and trajectory analysis
We are proud to introduce version 5 of CAMPARI. We have added a number of new features, most notably a Python interface for interpreting user-supplied code (with the help of ForPy), a novel trajectory storage standard (with the help of libpqxx/PostgreSQL), and a module for performing transition path theory. Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing and...
