koopmans 1.0.0b3

Setting up a virtual environment

You are encouraged (but it is not necessary) to first create and activate a virtual environment as follows:

sudo apt-get install python3-pip
pip3 install virtualenv
virtualenv ~/venvs/koopmans
source ~/venvs/koopmans/bin/activate

Note that koopmans requires python v3.7 or later. If your computer’s version of python3 corresponds to an earlier version, install python v3.7 or later, and then direct virtualenv to create the virtual environment using that specific installation of python via

virtualenv ~/venvs/koopmans -p /usr/bin/python3.x

Fetching the submodules

Now, ensure you have downloaded the various git submodules. To do so, run make submodules, or equivalently

git submodule init
git submodule update

Compiling Quantum ESPRESSO

Then you need to compile the copies of Quantum ESPRESSO. To do this, run

make espresso MPIF90=<mpif90>

where <mpif90> should be replaced by the name of your chosen MPI Fortran90 compiler e.g. MPIF90=mpiifort. The code should automatically detect and link the requisite libraries. (If this fails you may need to manually compile the two versions of Quantum ESPRESSO contained in the quantum_espresso/ directory.)

Adding Quantum ESPRESSO to your path

To add all of the Quantum ESPRESSO binaries to your path, run

sudo make install

By default this will copy the Quantum ESPRESSO binaries to /usr/local/bin. This requires sudo privileges. If you do not have sudo privileges, you can either (a) install the codes in a different location by running make install PREFIX=/path/to/bin/ (substitute /path/to/bin/ with any directory of your choosing that is on your path) or (b) append bin/ from the current directory to your path.

Installing the workflow manager

Finally, install the python workflow manager, either via make workflow, or

python3 -m pip install --upgrade pip
python3 -m pip install -e .