quantum-espresso
Here are 95 public repositories matching this topic...
AiiDA plugin for Bader charge analysis
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May 24, 2024 - Python
Interfaces for atomistic simulation codes and workflows
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May 24, 2024 - Jupyter Notebook
Quantum espresso dependancy files for parallel computation.
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May 23, 2024
High-Performance configuration patterns and recipes.
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May 23, 2024 - Shell
A set of four quantum espresso simulation configurations to solve for various material/chemical properties.
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May 23, 2024 - Python
All in one place to find various pseudopotentials.
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May 22, 2024 - TypeScript
The command-line interface of Express.jl
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May 17, 2024 - Julia
Parses the input/output files of Quantum ESPRESSO to extract data
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May 17, 2024 - Julia
A Julia wrapper of Quantum ESPRESSO commands with configurations
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May 17, 2024 - Julia
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
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May 17, 2024 - Julia
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
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May 18, 2024 - Julia
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
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May 18, 2024 - Julia
This package could handle the interaction with Quantum ESPRESSO software
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May 18, 2024 - Julia
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
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May 17, 2024 - Fortran
Very easy Quantum Espresso tool to automate workfows.
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May 16, 2024 - Python
QE-GIPAW for Quantum-Espresso (official repository)
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May 14, 2024 - Fortran
Repository for codes using MachineLearning-DFT using MALA for Master in Nanoscience Materials Simulation Subject
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May 8, 2024 - Jupyter Notebook
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
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May 8, 2024 - Fortran
Implements an interface between Quantum Espresso and Qiskit
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May 6, 2024 - Jupyter Notebook
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