quantum-espresso
Here are 94 public repositories matching this topic...
Interfaces for atomistic simulation codes and workflows
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May 14, 2024 - Jupyter Notebook
High-Performance configuration patterns and recipes.
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May 14, 2024 - Shell
QE-GIPAW for Quantum-Espresso (official repository)
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May 14, 2024 - Fortran
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
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May 13, 2024 - Fortran
AiiDA plugin for Bader charge analysis
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May 10, 2024 - Python
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
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
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May 6, 2024 - Fortran
Python modules for electron–phonon models
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May 3, 2024 - Python
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
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Apr 26, 2024 - Jupyter Notebook
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
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May 6, 2024 - Julia
Very easy Quantum Espresso tool to automate workfows.
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May 15, 2024 - Python
Python Interface for Quantum Espresso and EPW codes.
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Apr 14, 2024 - Python
The command-line interface of Express.jl
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May 6, 2024 - Julia
This package could handle the interaction with Quantum ESPRESSO software
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May 6, 2024 - Julia
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
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May 6, 2024 - Julia
Parses the input/output files of Quantum ESPRESSO to extract data
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May 6, 2024 - Julia
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