Singularity container of QuantumEspresso 5.4 on CentOS 7, compiled using Intel Compilers and Intel MPI
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Jan 16, 2018
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quantumespresso
Here are 8 public repositories matching this topic...
A python package to help with quantum espresso calculations. Prepares inputs, parses outputs, performs analysis.
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Oct 9, 2017 - HTML
Computational Chemistry tools for my PhD
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Dec 3, 2024 - Jupyter Notebook
Basin-Hopping Monte Carlo (BHMC) algorithm coupled with density functional theory (Quantum espresso) package for unbiased global optimization of clusters and nanoparticles
density-functional-theory computational-chemistry computational-physics monte-carlo-simulation clusters optimization-algorithms quantumespresso computational-materials
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Aug 22, 2024 - Python
best way to fit a molecular structure in unit cell for first run on Quantum Espresso
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Sep 19, 2022 - Java
Guía de instalación y ejemplos de uso de Quantum Espresso. Felipe Cervantes Sodi. Septiembre 2018- agosto 2019
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Jan 27, 2021 - Jupyter Notebook
Here some scripts that was helpfull to deal with Quantum Espresso routines during my PhD. Some of those are made to work in LNCC (National Laboratory of Scientific Computing) architeture, a HCP with SLURM orchestration engine and some partitions used in it.
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May 26, 2021 - Python
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