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Showing 21 open source projects for "icon of program: command"
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YCTget
Program to fetch datas from YC-7x7 dataloggers from YCT
We needed a datalogger, we found one. But the supplied VB6 program was very crappy, _really_ unusable, even on old XP machines. So I did mine, able to run under windows and linux. All the fun was to reverse the (binary) RS232 protocol. Our is a YC-727D with 2 thermocouple inputs, but the protocol is the same for 1, 2, 3 or 4 inputs models (YC-717, YC-727, YC-737, YC-747). Bytes orders needs to be checked for 3th and 4nd channels tough. -
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GQGMC
Driver for GQ LLC GMC-300 Geiger Counter
GQGMC is a user level driver for interfacing a Linux host to GQ Electronic's GMC-300 geiger-muller counter. Written in C++, the driver provides an interface method for each of the capabilities of the GMC-300. A sample command line text only program and sample Qt based GUI program are provided. -
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RSchr-5
Solves one-electron Schrödinger equation, with SLEPc and PETSc
RSchr-5 calculates the smallest eigenvalues of the one-electron Schrödinger equation. The solved problem is defined on the finite domain, which is a box. The problem is solved with the zero Dirichlet boundary conditions. The implemented algorithm uses Finite Element Method with B-splines as basis functions. Disctretization leads to generalized eigenvalue problem. Program RSchr-5 solves the generalized eigenvalue problem by algorithms implemented in SLEPc amd PETSc libraries. It uses... -
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RAtom
solves nonlinear Kohn-Sham equation for the neutral atom.
RAtom solves nonlinear Kohn-Sham equation for the neutral atom. The adaptive algorithm based on finite element method (FEM) is implemented. Discretization of the differential eigenvalue problem is done by finite element method with Lobatto polynomials as a basis functions. High order Gauss quadratures are applied in order to obtain the total energy of atom with absolut accuracy of 1E-6 hartree. Disctretization leads to generalized eigenvalue problem, which is solved by procedures from... -
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orthos
Simulation of EPR spectra of nitroxide biradicals
The program Orthos is developed to performed simulation (including nonlinear least-squares fitting) of EPR spectra of nitroxide biradicals. The program capabilities include simulation of rigid-limit and slow-motional spectra, of both isotropic and aligned samples. The spectra of multiple paramagnetic species, both bi- and monoradicals can be modeled. NB: Please note that now (as of Nov 2016) the distribution is being updated so that to improve reliability, OS-universality, and the quality... -
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orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work,... -
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This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.
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gMol
gMol molecular graphics
We've moved to https://github.com/tjod/gMol/wiki gMol is an interactive visualization system used to display and manipulate 3-dimensional models of scientific data, such as molecular structures and surfaces. It contains both OpenGL and web browser widgets that enable flexible user interfaces. -
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Discrete Dipole Aproximation Project
Plugin orientated Discrete Dipole Approximation (DDA) Solver
Discrete Dipole Approximation Project, is a software package designed to solve the Discrete Dipole Problem by the Discrete Dipole Approximation (DDA) method. This software is desgined to be plugin operated allowing for easy implimincation of new solver methods to improve the efficienty of the code. The plugin support also allow the program to write its output in multiple formats and structures defined by plugins. -
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MPQC
Massively Parallel Quantum Chemistry program
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. -
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psicode
An open-source quantum chemistry program package
PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models. -
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OFR Analysis Tool
For the analysis of output data from the OFR method
The OFR method is a type of steered molecular dynamics method for determining potentials of mean force (PMF) (Phys. Rev. E, 2011, 83: 021114) and local diffusion coefficients, D(z) (Phys. Rev. E, 2012, 86: 036707). OFR-AT is a fast and convenient program for analyzing large output data files from the OFR method, and returns the information necessary to quickly and easily calculate the PMF and D(z) in a spreadsheet. The software is described in detail in the following article: J. Comp.... -
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This is a command line based Physics Simulator that can export data to a spreadsheet program. Awesim Physics can be used to simulate everything from a ball being thrown upwards to the obits of planets in a solar system.
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OpenThermo
Statistical thermodynamics package
OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximation -
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EXTREMA is an interactive program with publication quality graphics and mathematical analysis capabilities. EXTREMA can be GUI and/or command driven. The command language includes conditional branching, looping and subroutine calling constructs.
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RHydrogen is a lightweight open-source c++ program which solves the Dirac equation for Hydrogen-like atoms. This implementation is based on the ROOT program library.
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This program can be used to simulate the thermodynamics of magnetic materials with "classical" spins. It does this using the Metropolis Monte Carlo method. Arbitrary lattices and a number of magnetic interactions can be modelled.
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QMcBeaver is an object-oriented program to perform Quantum Monte Carlo calculations on atoms and molecules. It is designed to be easy to modify, allowing new ideas to be quickly implemented.
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BrennerMD is a public domain Fortran molecular dynamics program by Donald Brenner and other people. This project is to maintain the original source code and to build a Python interface on top of it.
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A program which simulates the motion of particles due to electric charge and gravitational force. Calculations are done in two dimensions, without care given to real world factors such as air resistance, although such functionality may be added later.
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CHIMP aims to provide a complete suite of tools for the investigation and modeling of chemical systems. It currently is able to parse chemical reaction mechanisms and run kinetic Monte Carlo simulations on the reacting system.
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