Search Results for "quantum espresso gui"

ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation : http://alamode.readthedocs.io/en/latest/ git repository : https://github.com/ttadano/alamode

The Red Pitaya is a commercial, affordable FPGA board with fast analog inputs and outputs. This makes it useful for quantum optics experiments, in particular as a digital feedback controller for analog systems. Based on the open source software provided by the board manufacturer, PyRPL (Python RedPitaya Lockbox) implements many devices that are needed for optics experiments with the Red Pitaya. PyRPL implements various digital signal processing (DSP) modules (see features below). ...

ParamIT is a toolkit aiding the development of molecular mechanical force field parameterization of small, drag like, molecules within CHARMM general force field (CGenFF) protocol. The developed toolkit helps the researchers in following ways: 1) automating the creation of multiple input files for quantum and molecular mechanics programs, 2) automating the output analysis and 3) substitute the use of full MM programs with a faster specialized one. The developed tools include: 1) generator of molecule-water complexes with graphical user interface (GUI), 2) semi-automatic frequency analysis using symbolic potential energy distribution matrix and comparison of optimized internal coordinates, 3) GUI for charge fitting with three modes: manual, Monte-Carlo sampling or brute force, and 4) GUI for dihedral terms fitting. ...

...The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.

This application can produce input files of various applications for density functional theory (DFT) calculations via user-friendly parameter adjustment using three-dimensional computer graphics (3DCG) and graphical user interfaces (GUI). Input-file conversion between different applications is also possible. Now C-Tools supports the three file formats for DFT codes, xTAPP, OpenMX, RSDFT, VASP and Quantum ESPRESSO(PWscf).

The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes.

Simuquant is made to construct and simulate universal quantum circuits. It's GUI enables intuitive access and direct graphical feedback, making it useful in a classroom situation and the like. Simulation processing is done in parallel, utilizing parallel collections introduced in scala 2.9. This application has been created as part a bachelor-thesis at the Hamburg University of Applied Sciences.

The aim of this project is to be a GUI front-end and visualization tools for the Vienna Ab-Initio Simulation Package, also know as VASP. VASP is density functional software which calculates a variety properties of solid state systems.

Datagam is a tool for extracting data from output or punch files produced by GAMESS(US) or FireFly (old name PC GAMESS) packages. Mac GUI wrapper also available. Upstream version of the project goes to the launchpad. Only final versions of the source code and compiled binars will be available from this domain.

Diamond is a confocal scanner written in python / Qt4. It combines an intuitive gui with flexible hardware abstraction classes. It is directed primarily towards quantum information processing (QIP) with single NV centers in diamond.