Search Results for "quantum espresso command"
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Showing 30 open source projects for "quantum espresso command"
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Amazon Braket Python Schemas
A library that contains schemas for Amazon Braket
Amazon Braket Python Schemas is an open source library that contains the schemas for Braket, including intermediate representations (IR) for Amazon Braket quantum tasks and offers serialization and deserialization of those IR payloads. Think of the IR as the contract between the Amazon Braket SDK and Amazon Braket API for quantum programs. Schemas for the S3 results of each quantum task. Schemas for the device capabilities of each device. The preferred way to get Amazon Braket Python Schemas... -
2
ALAMODE
Ab initio simulator for thermal transport and lattice anharmonicity
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... -
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NtrUtil
A command line interface for encryption and decryption using the NTRU
A command line interface for encryption and decryption using the NTRU cryptography algorithm. "NTRU is a public key cryptosystem that is considered unbreakable even with quantum computers. Commonly used cryptosystems like RSA or ECC, on the other hand, will be broken if and when quantum computers become available."-NTRU -
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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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5
FinalCrypt
FinalCrypt - Unbreakable One-Time Pad Encryption
Why FinalCrypt? 1. Most people choose Disk-Encryption as it's easier to unlock a whole drive, but Big-Brother or Malware can then also read all your files. Only use File-Encryption! 2. Most software uses recently broken AES encryption. 3. Soon The Shor's algorithm will instantly break all assymmetric encryption with Quantum Computers. 4. FinalCrypt uses Symmetric One Time Pad Encryption, which is the most unbreakable encryption there is. 5. FinalCrypt is the only "One Time Pad... -
6
calculate-curie
Calculates Curie temperature for honeycomb/hexagonal materials
Program to calculate Curie temperatures for hexagonal and honeycomb materials, as described in *2D ferromagnetism at finite temperatures under quantum scrutiny* by *Joren Vanherck, Cihan Bacaksiz, Bart Sorée, Milorad V. Milošević and Wim Magnus*. -
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ParamIT
a Toolset for Molecular Mechanical Force Field Parameterization
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... -
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EECluster
Tool for energy-efficient resource management in HPC clusters
... with all indirect costs, including hardware failures and subsequent replacements, measured in both monetary units and carbon emissions. This software has been developed by Quantum and High Performance Computing group (QHPC). See https://qhpc.uniovi.es/ -
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ODFR
Software for simulation of slow motional EPR spectra in aligned media
ODFR is intended for simulation of slow-motional EPR spectra for spin-probes (especially nitroxide radicals) in partially oriented samples. The main purpose of the program is the simulation of EPR spectrum angular dependences. Both single- and multiprocessor versions are available. The detailed description of all models and approximations used in the program is contained in the following reference: A.Kh.Vorobiev, A.V.Bogdanov, T.S.Yankova, N.A.Chumakova, “Spin probe determination of... -
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10
CIF2Cell
Generating cells for electronic structure calculations from CIF files
CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. 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... -
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Inelastica
Transport code and tools based on SIESTA and TranSIESTA (DFT-NEGF)
NOTE: The Inelastica project moved to https://github.com/tfrederiksen/inelastica/ in February 2018. Pre- and post-processing tools for SIESTA (DFT, quantum chemistry) and TranSIESTA (quantum transport): (1) Calculate phonon frequencies, e-ph couplings, and inelastic contributions to the conductance (IETS). (2) Access Hamiltonian etc from Python. Some code documentation and installation instructions are available at this mediawiki page: http://dipc.ehu.es/frederiksen/inelastica/index.php. -
12
RElt
calculates overlap, kinetic integrals for numerical atomic orbitals.
.... For calculation of the integral over the rectangle any adaptive algorithm can be applied. The exemplary results were obtained by application of the adaptive Gauss quadrature. The implemented algorithm is described in my paper: "Numerical calculation of overlap and kinetic integrals in prolate spheroidal coordinates", International Journal of Quantum Chemistry, Volume 108, Issue 2, Year 2008, Pages 249–256 http://onlinelibrary.wiley.com/doi/10.1002/qua.21485/full -
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MUSE
A Multi-algorithm Collaborative Structure-prediction Environment
MUSE is short for Multi-algorithm-collaborative Universal Structure-prediction Environment, which was developed for easy use in structure prediction of materials under ambient or extreme conditions, such as high pressure. It was written in Python and organically combined the multi algorithms including the evolutionary algorithm, the simulated annealing algorithm and the basin hopping algorithm to collaboratively search the global energy minimum of materials with the fixed stoichiometry.... -
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Quantum Wells, Wires and Dots
A set of tools for simulating semiconductor nanostructures.
This software accompanies the textbook "Quantum Wells, Wires and Dots" (4th Edition), Paul Harrison and Alex Valavanis, Wiley, Chichester (2015). It is adapted (by the same authors) from code that was originally supplied on a CD with the first edition of the book [1] and is now made available under the GPL3 license. In brief, we encourage everyone to use the software in your studies and research, to study and modify the source-code and to share it widely. However, you are not permitted... -
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Photon4K
32768-bit symmetric-key encryption, fully-functional development CLI
Photon4K is a 32768-bit symmetric-key encryption cipher accessed via a basic, yet fully-functional development-oriented Command Line Interface (CLI) utility. The algorithm is intended to be a high-security "symmetric" cipher designed primarily for archival purposes -- http://wikipedia.org/wiki/Symmetric-key_algorithm . Photon4K is implemented as an attempt to take long-established, proven cryptographic techniques to another "level" to contend with the rapid advances in powerful... -
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C-Tools
Input file preparation tool for DFT codes
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). -
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tGlue
Glue Libraries for Users as an Environment
A platform-independent environment to glue developed libraries (such as different quantum-chemistry libraries) together for research, education and further development. Git repository: https://gitlab.com/groups/tglue -
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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, please... -
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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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ANT.1D
Quantum transport for tight-binding and ab initio Hamiltonians
ANT.1D is a stand-alone quantum transport code for essentially one-dimensional setups described by tight-binding or ab initio Kohn-Sham Hamiltonians obtained from other codes working with atomic basis sets (Gaussian, Crystal,SIESTA). Interfaces with Crystal and Gaussian codes are available. Electrodes are described either by nanowires of finite thickness or Bethe lattice electrodes. -
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A programmable signal generator and RF synthesizer for scientific experiments, especially quantum computing and quantum information processing. It includes hardware, firmware, software, and documentation, all under an open source license.
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Quantum Root Tool
A root tool designed to work with any Android device after 3.0
An extremely small program that roots your Android device running version 3.0 or higher. This application will instal all necessary apk's including Superuser and RootChecker (to verify the root). This application has not been tested with devices running Android Gingerbread, Froyo, Eclair, or Cupcake. -
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Xross Tab / QScript
Market Research Data Processing Suite
XTCC/Qscript revolves around two concepts: 1) Data collection : Qscript 2) Data analysis : XTCC Qscript enables Market Research companies to securely collect data using online and offline mediums such as web, tablets/mobile. Different products include: 1) Pen and Paper Survey Management Qscript enables faster and easier keyboard entry with real time logic and validation. It generates SPSS and IBM Quantum compatible data tabulation programs leading to significant time savings of up... -
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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.
