Search Results for "learning linux command line"
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Showing 93 open source projects for "learning linux command line"
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Basic features: 1. Generate KPOINTS, POTCAR and INCAR for a given POSCAR file; 2. Elastic-constants using stress-strain or energy-strain methods; 3. Equation-of-state fitting; 4. Suggested k-paths for a given crystal structure; 5. Optical adsorption coefficient; 6. Band structure unfolding; 7. Fermi surface; 8. Density-of-states and band-structure; 9. Charge/spin density, Charge density difference; 10. Vacuum level and work function; 11. Wave-function...
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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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gputils is a collection of tools for Microchip PIC microcontrollers. Its goal is to be fully compatible with Microchip's tools, MPASM, MPLINK, and MPLIB.
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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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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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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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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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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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tools4vasp
Management and Analyzis of VASP calculations
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GWtool
Simple tools for working with gravitational waves
GWtool: simple tools for working with gravitational waves -
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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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astroTools
Command-line tools for astronomy and astrophysics
Command-line tools for astronomy and astrophysics, written in Fortran. -
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http://loto.sourceforge.net/ hosts 4 projects of free software related to materials science and physics. They are loto, feram, compasses and xtalgrowth.
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Habfuzz
A command-line tool for data-driven fuzzy modelling
Input 1 - A training dataset (multiple observations) of up to four variables (predictors) against one (response variable) Input 2 - A test dataset (multiple observations) of the same four variables with unknown response variable Output - Calculation of the response variable for each test observation using fuzzy logic or fuzzy rule-based Bayesian algorithms HABFUZZ is a habitat model, which can be used in ecohydraulic modelling applications for the calculation of the instream habitat... -
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evTools
Tools to analyse output from the stellar-evolution code ev/STARS/TWIN
The evTools package provides tools to manipulate and display output from the binary stellar-evolution code ev (also known as STARS and TWIN). -
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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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MOSSCO
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... -
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sequoia-dap
SEQUOIA ocean data assimilation platform (a SIROCCO suite tool)
Within the SIROCCO suite of numerical tools, the purpose of SDAP is to provide a flexible platform to carry out multivariate assimilation of geophysical data in a numerical model. The program is multi-grid (finite differences or finite elements), multi-algebra (plug-in analysis kernels), multi-model (simple standardized interface). The program supports reduced-order data assimilation methods, as well as Ensemble assimilation approaches such as the Ensemble Kalman Filter. Recent additions... -
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SpectralWorks
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... -
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analyseMCMC
Analyse output from MCMC codes like SPINspiral and lalinference_mcmc
analyseMCMC post-processes, analyses and plots output from the LIGO/Virgo gravitational-wave inspiral parameter-estimation codes SPINspiral and lalinference_mcmc. -
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SMASH
Massively parallel software for quantum chemistry calculations
Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel software for quantum chemistry calculations and released under the Apache 2.0 open source license. 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... -
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LAMMPS
Large-scale Atomic/Molecular Massively Parallel Simulator
LAMMPS is a classical molecular dynamics simulator designed for parallel machines. It can model atomic, polymeric, biological, metallic, or mesoscale systems using a variety of force fields and boundary conditions and is easy to modify or extend. -
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HostDesigner
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...