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
-fPICcompuiler option. Add-fPICto 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.
1 maintainer
Metadata
1 maintainer
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)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| qepy-7.2.0.tar.gz | 43.9 kB | Without provenance | Details for qepy-7.2.0.tar.gz |
Built distributions (wheels)
Total release size: 258.7 MB
Release files / qepy-7.2.0.tar.gz
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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
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Release files / 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
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Release files / qepy-7.2.0-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl
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Release files / qepy-7.2.0-cp311-cp311-macosx_11_0_arm64.whl
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Release files / qepy-7.2.0-cp311-cp311-macosx_10_9_x86_64.whl
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Release files / qepy-7.2.0-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl
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Release files / 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
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