Installation¶

Requirements¶

Python (>=3.6)
NumPy (>=1.18.0)
f90wrap (latest)
Quantum ESPRESSO (=6.5)
Compiler (GNU(Recommended) or Intel)

Optional (highly recommended):¶

mpi4py MPI for python
ASE for atomic simulation
DFTpy for density functional

Installation¶

Pip¶

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

$ python -m pip install qepy

Note

Install the QEpy using pip only support serial version. If want to run parallel version or use some custom features, please install QEpy from source.

Source¶

You can download the QEpy source file from gitlab.

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

or with all features:

oldxml=yes ldau=yes tddft=yes python -m pip install -U ./qepy

Example on Ubuntu 20.04¶

sudo apt-get update
sudo apt-get install --upgrade make git python3-dev python3-pip
sudo apt-get install --upgrade gcc gfortran libblas-dev liblapack-dev libopenmpi-dev libfftw3-dev
wget https://gitlab.com/QEF/q-e/-/archive/qe-6.5/q-e-qe-6.5.tar.gz
tar -xzvf q-e-qe-6.5.tar.gz
cd q-e-qe-6.5
./configure CFLAGS=-fPIC FFLAGS=-fPIC try_foxflags=-fPIC MPIF90=mpif90 --with-scalapack=no BLAS_LIBS='-lblas' LAPACK_LIBS='-llapack'
make all -j 4
cd ..
git clone --recurse-submodules https://gitlab.com/shaoxc/qepy.git
qedir=`pwd`/q-e-qe-6.5/ python -m pip install -U ./qepy

Tips¶

Environment variable qedir should be the absolute path of QE, which contains the make.inc file. If not set qedir, the installation will download the QE code from gitlab and automatically compile it.
If not clone the submodules in the beginning, can update through:
```
git submodule update --init --recursive
```
Set the variables can help you customize your build.

e.g.
- “oldxml=yes” can read old version QE xml file (i.e., qe-5.x).
- “ldau=yes” will generate LDA+U (DFT+U) files based on given electron configuration.
- “original=yes” only wrap original QE files and a qepy_mod, which also can support other version of QE (e.g. 6.5, 6.8-7.1).

Install the QE¶

The QE should be compiled before QEpy with the -fPIC (position-independent code) compiler option. Add -fPIC to the configuration options. E.g.,
./configure CFLAGS=-fPIC FFLAGS=-fPIC try_foxflags=-fPIC MPIF90=mpif90
Then,
make all
export qedir=`pwd`

Note

Because QEpy still under active development, non-backward-compatible changes can happen at any time. Please, clone the lastest release often.