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 (>=3.8)
NumPy (>=1.18.0)
f90wrap (>=0.2.8)
Quantum ESPRESSO (==7.2)
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

QE

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
 make all
 export qedir=`pwd`
```

QEpy

git clone --recurse-submodules https://gitlab.com/shaoxc/qepy.git
python -m pip install -U ./qepy

Manual and Tutorials

See QEpy's website for details.

Metadata

Release files for qepy 7.2.0

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for qepy 7.2.0
File	Size	Uploaded
qepy-7.2.0.tar.gz	43.9 kB	Nov 19, 2024	Details

Built distributions (wheels)

Table of built distributions (wheels) for qepy 7.2.0
File	Interpreter	ABI	Platform	Reset
qepy-7.2.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 16.1 MB Nov 19, 2024	CPython 3.12	CPython 3.12	Linux glibc 2.17+ x86-64	Details
qepy-7.2.0-cp312-cp312-manylinux_2_17_i686.manylinux2014_i686.whl 14.6 MB Nov 19, 2024	CPython 3.12	CPython 3.12	Linux glibc 2.17+ x86-32	Details
qepy-7.2.0-cp312-cp312-macosx_11_0_arm64.whl 10.9 MB Nov 19, 2024	CPython 3.12	CPython 3.12	macOS 11.0+ ARM64	Details
qepy-7.2.0-cp312-cp312-macosx_10_9_x86_64.whl 12.6 MB Nov 19, 2024	CPython 3.12	CPython 3.12	macOS 10.9+ x86-64	Details
qepy-7.2.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 16.1 MB Nov 19, 2024	CPython 3.11	CPython 3.11	Linux glibc 2.17+ x86-64	Details
qepy-7.2.0-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl 14.5 MB Nov 19, 2024	CPython 3.11	CPython 3.11	Linux glibc 2.17+ x86-32	Details
qepy-7.2.0-cp311-cp311-macosx_11_0_arm64.whl 10.8 MB Nov 19, 2024	CPython 3.11	CPython 3.11	macOS 11.0+ ARM64	Details
qepy-7.2.0-cp311-cp311-macosx_10_9_x86_64.whl 12.5 MB Nov 19, 2024	CPython 3.11	CPython 3.11	macOS 10.9+ x86-64	Details
qepy-7.2.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 16.1 MB Nov 19, 2024	CPython 3.10	CPython 3.10	Linux glibc 2.17+ x86-64	Details
qepy-7.2.0-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl 14.5 MB Nov 19, 2024	CPython 3.10	CPython 3.10	Linux glibc 2.17+ x86-32	Details
qepy-7.2.0-cp310-cp310-macosx_11_0_arm64.whl 10.8 MB Nov 19, 2024	CPython 3.10	CPython 3.10	macOS 11.0+ ARM64	Details
qepy-7.2.0-cp310-cp310-macosx_10_9_x86_64.whl 12.5 MB Nov 19, 2024	CPython 3.10	CPython 3.10	macOS 10.9+ x86-64	Details
qepy-7.2.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 16.0 MB Nov 19, 2024	CPython 3.9	CPython 3.9	Linux glibc 2.17+ x86-64	Details
qepy-7.2.0-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl 14.5 MB Nov 19, 2024	CPython 3.9	CPython 3.9	Linux glibc 2.17+ x86-32	Details
qepy-7.2.0-cp39-cp39-macosx_11_0_arm64.whl 10.8 MB Nov 19, 2024	CPython 3.9	CPython 3.9	macOS 11.0+ ARM64	Details
qepy-7.2.0-cp39-cp39-macosx_10_9_x86_64.whl 12.5 MB Nov 19, 2024	CPython 3.9	CPython 3.9	macOS 10.9+ x86-64	Details
qepy-7.2.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 16.0 MB Nov 19, 2024	CPython 3.8	CPython 3.8	Linux glibc 2.17+ x86-64	Details
qepy-7.2.0-cp38-cp38-manylinux_2_17_i686.manylinux2014_i686.whl 14.5 MB Nov 19, 2024	CPython 3.8	CPython 3.8	Linux glibc 2.17+ x86-32	Details
qepy-7.2.0-cp38-cp38-macosx_10_9_x86_64.whl 12.5 MB Nov 19, 2024	CPython 3.8	CPython 3.8	macOS 10.9+ x86-64	Details

Total release size: 258.7 MB

Release files / qepy-7.2.0.tar.gz

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Size	43.9 kB
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Uploaded via	`twine/5.1.1 CPython/3.12.7`

Release files / qepy-7.2.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

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Release files / qepy-7.2.0-cp312-cp312-manylinux_2_17_i686.manylinux2014_i686.whl

Download URL	qepy-7.2.0-cp312-cp312-manylinux_2_17_i686.manylinux2014_i686.whl
Size	14.6 MB
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Release files / qepy-7.2.0-cp312-cp312-macosx_11_0_arm64.whl

Download URL	qepy-7.2.0-cp312-cp312-macosx_11_0_arm64.whl
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Release files / qepy-7.2.0-cp312-cp312-macosx_10_9_x86_64.whl

Download URL	qepy-7.2.0-cp312-cp312-macosx_10_9_x86_64.whl
Size	12.6 MB
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Release files / qepy-7.2.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Download URL	qepy-7.2.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Size	16.1 MB
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Release files / qepy-7.2.0-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl

Download URL	qepy-7.2.0-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl
Size	14.5 MB
Tags	CPython 3.11 Linux glibc 2.17+ x86-32
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Release files / qepy-7.2.0-cp311-cp311-macosx_11_0_arm64.whl

Download URL	qepy-7.2.0-cp311-cp311-macosx_11_0_arm64.whl
Size	10.8 MB
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Release files / qepy-7.2.0-cp311-cp311-macosx_10_9_x86_64.whl

Download URL	qepy-7.2.0-cp311-cp311-macosx_10_9_x86_64.whl
Size	12.5 MB
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Release files / qepy-7.2.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Download URL	qepy-7.2.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Size	16.1 MB
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Release files / qepy-7.2.0-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl

Download URL	qepy-7.2.0-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl
Size	14.5 MB
Tags	CPython 3.10 Linux glibc 2.17+ x86-32
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Release files / qepy-7.2.0-cp310-cp310-macosx_11_0_arm64.whl

Download URL	qepy-7.2.0-cp310-cp310-macosx_11_0_arm64.whl
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Release files / qepy-7.2.0-cp310-cp310-macosx_10_9_x86_64.whl

Download URL	qepy-7.2.0-cp310-cp310-macosx_10_9_x86_64.whl
Size	12.5 MB
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Release files / qepy-7.2.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

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Release files / qepy-7.2.0-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl

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Size	14.5 MB
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Download URL	qepy-7.2.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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Size	14.5 MB
Tags	CPython 3.8 Linux glibc 2.17+ x86-32
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Download URL	qepy-7.2.0-cp38-cp38-macosx_10_9_x86_64.whl
Size	12.5 MB
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