QEpy: Quantum ESPRESSO Python interface

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Project links

Homepage

Project description

QEpy - Quantum ESPRESSO in Python

QEpy turns Quantum ESPRESSO (QE) into a Python DFT engine for nonstandard workflows.

Contributors and funding

The Quantum-Multiscale collaboration
Main author: Xuecheng Shao (Rutgers)
Oliviero Andreussi (UNT), Davide Ceresoli (CNR, Italy), Matthew Truscott (UNT), Andrew Baczewski (Sandia), Quinn Campbell (Sandia), Michele Pavanello (Rutgers)

Thanks to ...

The Quantum ESPRESSO developers for the QE codebase
NSF for funding the Quantum-Multiscale collaboration

Requirements

Python (>=3.7)
NumPy (>=1.18.0)
f90wrap (>=0.2.8)
Quantum ESPRESSO (=6.5)
Compiler (GNU(Recommended) or Intel)

Installation

Pip

Using pip can easy install the release version (serial) of QEpy from PyPI.

python -m pip install qepy

Source

All source codes should be compiled with the -fPIC compuiler option. Add -fPIC to the configuration options. E.g.,

./configure CFLAGS=-fPIC FFLAGS=-fPIC try_foxflags=-fPIC MPIF90=mpif90
 make all
 export qedir=`pwd`

QEpy

git clone --recurse-submodules https://gitlab.com/shaoxc/qepy.git
oldxml=yes ldau=yes tddft=yes python -m pip install -U ./qepy

Manual and Tutorials

See QEpy's website for details.

Project details

These details have not been verified by PyPI

Project links

Homepage

Release history Release notifications | RSS feed

7.2.0rc2 pre-release

Oct 10, 2024

7.2.0rc0 pre-release

Feb 19, 2024

This version

6.5.0

Sep 20, 2023

6.5.0rc0 pre-release

Sep 5, 2023

0.0.4

Jul 2, 2023

0.0.3

Jun 4, 2023

0.0.2

Mar 30, 2023

0.0.2rc2 pre-release

Mar 28, 2023

0.0.1

Feb 15, 2023

0.0.1rc2 pre-release

Oct 22, 2022

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qepy-6.5.0.tar.gz (23.9 kB view hashes)

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Hashes for qepy-6.5.0-cp311-cp311-macosx_10_9_x86_64.whl
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Hashes for qepy-6.5.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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Hashes for qepy-6.5.0-cp310-cp310-macosx_10_9_x86_64.whl
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Hashes for qepy-6.5.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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