Installation¶
The recommended installation method is with pip and can be installed directly from the ase_espresso repository:
pip install git+git://github.com/lmmentel/ase-espresso.git
or cloned first
git clone https://github.com/lmmentel/ase-espresso.git
and installed via
pip install ./ase-espresso
You can verify that your installation was successful by opening a python console
and trying to import Espresso:
>>> from espresso import Espresso
Configuration¶
To run properly ase-espresso requires that the Quantum Espresso code is
properly compiled and the executables are available to the shell. You can to that
by extending the PATH variable with the location of your Quantum Espresso
export PATH=$PATH:/path/to/your/quantum-espresso/executables
Another thing that is required is setting the environmental variable with the path to the directory containing pseudopotential files
export ESP_PSP_PATH=/path/to/pseudo/pseudopotentials