Search Results for "quantum espresso command"
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Showing 32 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 is by installing the Amazon Braket Python SDK, which will pull in the schemas. ... -
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PetoronHash-System
PHASH | post-quantum XOF hashing algorithm | C++20
PHASH is a self-contained, dependency-free, post-quantum XOF hashing algorithm implemented in modern C++20. This release delivers the first fully stable production implementation of the PetoronHash-System — a 1600-bit sponge-based hash function with domain separation, extendable output, and deterministic behavior. Key Features No external dependencies — pure C++20 implementation. Extendable Output (XOF) — supports arbitrary output length (256–8192+ bits). Post-quantum oriented design... -
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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/latest/ git repository : https://github.com/ttadano/alamode -
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sentinel
Sentinel is a filesystem-backed document DBMS written in Rust.
Sentinel is a filesystem-backed document DBMS built in Rust that prioritizes compliance, transparency, and auditability over raw performance. Unlike traditional databases, every document is a plain JSON file, making your data immediately forensic-friendly and Git-versionable. Perfect for regulated industries requiring GDPR, SOC 2, HIPAA, or PCI-DSS compliance. Sentinel provides async operations with automatic BLAKE3 hashing and optional Ed25519 signatures for cryptographic integrity. Data... -
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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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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... -
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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 of... -
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EECluster
Tool for energy-efficient resource management in HPC clusters
EECluster is software tool for managing the energy-efficient allocation of the cluster resources. EECluster uses a Hybrid Genetic Fuzzy System as the decision-making mechanism that elicits part of its rule base dependent on the cluster workload scenario, delivering good compliance with the administrator preferences. In the latest version, we leverage a more sophisticated and exhaustive model that covers a wider range of environmental aspects and balances service quality and power... -
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CIF2Cell
Generating cells for electronic structure calculations from CIF files
...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. -
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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... -
13
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. -
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RElt
calculates overlap, kinetic integrals for numerical atomic orbitals.
The efficient algorithm calculating the overlap and the kinetic integrals for the numerical atomic orbitals is implemented. The described algorithm exploits the properties of the prolate spheroidal coordinates. The overlap and the kinetic integrals in R^3 are reduced to the integrals over the rectangular domain in R^2, what substantially reduces the complexity of the problem. We prove that the integrand over the rectangular domain is continuous and does not have any slope singularities. For... -
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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 to... -
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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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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 quantum and conventional computing resources reported on often by the mainstream tech press. ... -
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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,... -
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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...
