QEpy: Quantum ESPRESSO Python interface
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 (>=3.8)
- 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.
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distributions
File details
Details for the file qepy-7.2.0.tar.gz
.
File metadata
- Download URL: qepy-7.2.0.tar.gz
- Upload date:
- Size: 43.9 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 2700043b4acc4937241ff3bbb04d703deea0d1e48d36ecb4136d724876211f25 |
|
MD5 | 6a6e4cecf9638d92cc0d36e65ac976c6 |
|
BLAKE2b-256 | 1df6d76ce3adcab1b0a94a43db75199e4767d4b3f488712c0293065bfa372aee |
File details
Details for the file qepy-7.2.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
- Upload date:
- Size: 16.1 MB
- Tags: CPython 3.12, manylinux: glibc 2.17+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 45a9a67cfa71cb86b539e8636eb051e7109a192e2817582625836d521dd6bea4 |
|
MD5 | 0430e2e35c003d3872daefdec2a356a8 |
|
BLAKE2b-256 | 4dc9b09b00bd5e9712f56d3da2460adda6ebcd88f4e1df34537a1b6d48483649 |
File details
Details for the file qepy-7.2.0-cp312-cp312-manylinux_2_17_i686.manylinux2014_i686.whl
.
File metadata
- Download URL: qepy-7.2.0-cp312-cp312-manylinux_2_17_i686.manylinux2014_i686.whl
- Upload date:
- Size: 14.6 MB
- Tags: CPython 3.12, manylinux: glibc 2.17+ i686
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | e31c0f57d4d6995827f7bacc262ede02b7b29892179f5753e6cdcd9c93ddd85d |
|
MD5 | 5468e0ac24e739928bc3b5370e5f4547 |
|
BLAKE2b-256 | 997fc84ed7b6de04fc6278ace3b3c3c990a2c2b2aa5cece2d4e04dbb7c44afed |
File details
Details for the file qepy-7.2.0-cp312-cp312-macosx_11_0_arm64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp312-cp312-macosx_11_0_arm64.whl
- Upload date:
- Size: 10.9 MB
- Tags: CPython 3.12, macOS 11.0+ ARM64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | cb3c86522d229d3bf54b3ab6bbc38ca5addfe46e428a1af20816332196c69cf9 |
|
MD5 | 31a78e2183cb975ebf171d9a36cf82a2 |
|
BLAKE2b-256 | 2d1e1e01cd96af1f48aac1e0ed75f9f70ab1f30ed4d4d475e223d2e0f1da0efd |
File details
Details for the file qepy-7.2.0-cp312-cp312-macosx_10_9_x86_64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp312-cp312-macosx_10_9_x86_64.whl
- Upload date:
- Size: 12.6 MB
- Tags: CPython 3.12, macOS 10.9+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 692bd2d7de646d3d16204713ec66fea33e5c7b888d9ad5adc735a1cdf9279f5e |
|
MD5 | bf156c6529218bc453c5b69f1a393a0c |
|
BLAKE2b-256 | e74b81a40992f8ea13060489fd7b495268f0c90484c7a45429f0848e13674ae9 |
File details
Details for the file qepy-7.2.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
- Upload date:
- Size: 16.1 MB
- Tags: CPython 3.11, manylinux: glibc 2.17+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | cc9569854a7f64c5b8e483a7a2cac37d018fd12b8808ca2027781a3489cc8bb2 |
|
MD5 | f903997da8e41d093285555f2a86e131 |
|
BLAKE2b-256 | 963fa0cc07c25cfb30cdee94472cec7afe94aff27b22a810e824ab3c069c571f |
File details
Details for the file qepy-7.2.0-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl
.
File metadata
- Download URL: qepy-7.2.0-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl
- Upload date:
- Size: 14.5 MB
- Tags: CPython 3.11, manylinux: glibc 2.17+ i686
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | c49551bf9de9deacea1abd3277470f1f45e636bf931e2ac704425a723ee1424d |
|
MD5 | 37e1232f69f657c03b4543bd3dcdf554 |
|
BLAKE2b-256 | 9df8dba55fe021ac7302bb7c3f8c86d22240efc18df25e620fea174617586b48 |
File details
Details for the file qepy-7.2.0-cp311-cp311-macosx_11_0_arm64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp311-cp311-macosx_11_0_arm64.whl
- Upload date:
- Size: 10.8 MB
- Tags: CPython 3.11, macOS 11.0+ ARM64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | f55097e5171a624764af0760ab3688df4bb38d5784e780bb79b20ad529add240 |
|
MD5 | 1a9b688a198d13bb8a0e43c04bc31f96 |
|
BLAKE2b-256 | 62dd42f93a74cba38bfce3625593a35687474811120fe888196de5b1b408b000 |
File details
Details for the file qepy-7.2.0-cp311-cp311-macosx_10_9_x86_64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp311-cp311-macosx_10_9_x86_64.whl
- Upload date:
- Size: 12.5 MB
- Tags: CPython 3.11, macOS 10.9+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | abb4cad045afae02a5a225135c080188565404206da2999132775fa49c03fe2a |
|
MD5 | 8044035b7f7eaba7ece1a2a6b103937d |
|
BLAKE2b-256 | 83f2455a72f8ff77fd4f54648616bdd8cef97ae96e942c3f7f65207295d7f6a2 |
File details
Details for the file qepy-7.2.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
- Upload date:
- Size: 16.1 MB
- Tags: CPython 3.10, manylinux: glibc 2.17+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 8395ee4f4898c4d43fcb716315ad273ed1fbae6b35e4f8dd17ac4d3fbf219fe6 |
|
MD5 | 4a2f726c0fe78d132b2e12fbc86a2faf |
|
BLAKE2b-256 | 98c8a462ff43a30bc831df12bd1962b55248f82337ca3ed3498b9cd98a5a70aa |
File details
Details for the file qepy-7.2.0-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl
.
File metadata
- Download URL: qepy-7.2.0-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl
- Upload date:
- Size: 14.5 MB
- Tags: CPython 3.10, manylinux: glibc 2.17+ i686
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 070e7423ece0dfd04bc63ad7e3237f28cd63a1f09d12104fd817017a4bdf2222 |
|
MD5 | ab596bf05cfe37cf221abf249c21a57d |
|
BLAKE2b-256 | 09f1149af8febf44bf7342c2f37ae6f9c53634e48c5b297e5d51e5ce6900694e |
File details
Details for the file qepy-7.2.0-cp310-cp310-macosx_11_0_arm64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp310-cp310-macosx_11_0_arm64.whl
- Upload date:
- Size: 10.8 MB
- Tags: CPython 3.10, macOS 11.0+ ARM64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 807d8158a05f71cfe39ed624b01dc42efc9cc68cb76e4b09660996c11148dad0 |
|
MD5 | 2da68be6dee5cf55c41eef7739ff9d7f |
|
BLAKE2b-256 | f4c3b25743c6f2b0cf011d2e8acb13e8d185de69ceaecba55da9de3b196b4144 |
File details
Details for the file qepy-7.2.0-cp310-cp310-macosx_10_9_x86_64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp310-cp310-macosx_10_9_x86_64.whl
- Upload date:
- Size: 12.5 MB
- Tags: CPython 3.10, macOS 10.9+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | c770327cd4e9a2d56e650b1df1f29fdfacf3e8aa8ddc34c67b54442770e9e7fe |
|
MD5 | 08d08db8ec23ffefb416443ed01f22a3 |
|
BLAKE2b-256 | 8b0e389b587dc52fb3a272fbe2d7ebe223ac92c5f54ce165a2180a2e5595b409 |
File details
Details for the file qepy-7.2.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
- Upload date:
- Size: 16.0 MB
- Tags: CPython 3.9, manylinux: glibc 2.17+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | d2dcfa8b46bcd6b438bb7b06101b367627bb7b7503dd40f96a794904231b9207 |
|
MD5 | 472fd6feb3b1b78486b4706989402836 |
|
BLAKE2b-256 | 3130447384c29335657948df6912b99ea544def72a1e470b10116a8461aa6f95 |
File details
Details for the file qepy-7.2.0-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl
.
File metadata
- Download URL: qepy-7.2.0-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl
- Upload date:
- Size: 14.5 MB
- Tags: CPython 3.9, manylinux: glibc 2.17+ i686
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | ac69e6705dceeef80836153915288f1503f28c3a68122027b072403fdd306fdb |
|
MD5 | 491cdd3c2022215f89fbda8dadff6c42 |
|
BLAKE2b-256 | c784fa163069228857898e080c7589f3acc9424e2d7569f2af21ef20395c4f19 |
File details
Details for the file qepy-7.2.0-cp39-cp39-macosx_11_0_arm64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp39-cp39-macosx_11_0_arm64.whl
- Upload date:
- Size: 10.8 MB
- Tags: CPython 3.9, macOS 11.0+ ARM64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 6f8af4c8f0cd9a71c355f524d3caf016227f3276fc49c0c963a80f8d8605508a |
|
MD5 | 59b3e23778c627e13d777432f8f0fea6 |
|
BLAKE2b-256 | 18e5108a6feb5f8d80f55b521f9af76073058b7b3babe4873c50b8a0596b488d |
File details
Details for the file qepy-7.2.0-cp39-cp39-macosx_10_9_x86_64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp39-cp39-macosx_10_9_x86_64.whl
- Upload date:
- Size: 12.5 MB
- Tags: CPython 3.9, macOS 10.9+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 71c5319cbc8a647eb8a55f652dfffe19ba4665638c81ab624bde70c4690e79a5 |
|
MD5 | c7573550c601d7dd1bf164b51e2716e0 |
|
BLAKE2b-256 | 52ff92109ee8b898512d1373b1e77c5baaabb40e9d397f5fda8bb8bd7dc4ddbe |
File details
Details for the file qepy-7.2.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
- Upload date:
- Size: 16.0 MB
- Tags: CPython 3.8, manylinux: glibc 2.17+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | b1a8e60b6ee324c8169a0fd852295b80fa4403aecd4b6e908e5d3c8cd4c3898f |
|
MD5 | b8ba73d5c65c053c9e36b06f1e6c6c72 |
|
BLAKE2b-256 | 3a21a02745d9b2bdc16f030e123f1828f71d2a81d85619a8fb55f82b79614771 |
File details
Details for the file qepy-7.2.0-cp38-cp38-manylinux_2_17_i686.manylinux2014_i686.whl
.
File metadata
- Download URL: qepy-7.2.0-cp38-cp38-manylinux_2_17_i686.manylinux2014_i686.whl
- Upload date:
- Size: 14.5 MB
- Tags: CPython 3.8, manylinux: glibc 2.17+ i686
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 9827c69c6d4b235e0f12e3ad9b907cae58a2a44c05ab9a61489ba20cca6ba519 |
|
MD5 | f1e0443eb1f165fea4ece3cc6ebf1fc3 |
|
BLAKE2b-256 | 2383f45c7cf4b17e7898724e83b2b3c6942838c0224df36c4051590df7bf3774 |
File details
Details for the file qepy-7.2.0-cp38-cp38-macosx_10_9_x86_64.whl
.
File metadata
- Download URL: qepy-7.2.0-cp38-cp38-macosx_10_9_x86_64.whl
- Upload date:
- Size: 12.5 MB
- Tags: CPython 3.8, macOS 10.9+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.12.7
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 567be157afe6736f72f8cec4127bd5420e46c3b30a2b508f931fd707211ba439 |
|
MD5 | 1508c7d59da9cb3a81effdcf4641eaa3 |
|
BLAKE2b-256 | 8a893a44e84a5abc61d2e9b01f47f11444f022cf0c4d9db5b2b7e51faa29f692 |