Installing QML

Installing prerequisite modules (for most Linux systems):

sudo apt-get install python-pip gfortran libblas-dev liblapack-dev git

These should already be installed on most systems. The Intel compilers and MKL math-libraries are supported as well (see section 1.3).

Installing via pip

The easiest way to install the stable version from the Python Package Index (PyPI) is using the official, built-in Python package manager, pip:

pip install qml --user -U

To use the Intel compiler, together with the MKL math library:

In addition to the stable version available from the official PyPI repository, you can install the most recent stable development snapshot directly from GitHub:

pip install git+ --user -U

Use pip2 install ... or pip3 install ... to get the Python2 or Python3 versions explicitly. QML supports both flavors.

To uninstall simply use pip again.

pip uninstall qml

Installing via with Intel compilers

If you have Intel compilers installed (2016 and newer), you can compile QML with Ifort/MKL from PyPI using the following options:

pip install qml --user -U  --global-option="build" --global-option="--compiler=intelem" --global-option="--fcompiler=intelem"

Or alternatively the develop branch from GitHub:

pip install git+ --user -U --global-option="build" --global-option="--compiler=intelem" --global-option="--fcompiler=intelem"

Note on Apple/Mac support

Installing QML requires a Fortran compiler. On MacOS you can install it using brew:

# Update brew
/usr/bin/ruby -e "$(curl -fsSL"

# Install GCC
brew install gcc

Note the Fortran compiler from brew (gfortran) unfortunately does not support OpenMP. Therefore parallelism via OpenMP is disabled as default for MacOS systems.

Additionally, we found that some users have multiple version of the as assembler - this might happen if you have GCC from e.g. brew and macports at the same time. Look for the following error:

FATAL:/opt/local/bin/../libexec/as/x86_64/as: I don't understand 'm' flag!

If you experience this problems the setting the following path might fix the problem:

export PATH=/usr/bin:$PATH

Report Bugs

Please report any bugs by opening an issue on GitHub: