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 (>=3.7)
- NumPy (>=1.18.0)
- f90wrap (>=0.2.8)
- Quantum ESPRESSO (=6.5)
- Compiler (GNU(Recommended) or Intel)
Install
-
QE
All static libraries 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
Intel compiler:
./configure CFLAGS=-fPIC FFLAGS=-fPIC try_foxflags=-fPIC MPIF90=mpiifort
make pw
ormake pwlibs
.
-
QEpy
git clone --recurse-submodules https://gitlab.com/shaoxc/qepy.git qedir=${QE} oldxml=yes ldau=yes tddft=yes python -m pip install -U ./qepy
Manual and Tutorials
See QEpy's website for details.
Project details
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