This section shows briefly how to set your machine up to work through the rest of this tutorial for more detail, refer to the documentations of ALF and pyALF.
2.1ALF prerequisites¶
To install the ALF dependencies.
Linux
Execute one of these installation command on your shell.
sudo apt install make gfortran libopenblas-dev \
python3 libopenmpi-dev g++ curl libghc-zlib-dev \
git ca-certificates cmake bashsudo dnf install gcc-gfortran make lapack-devel \
python3 openmpi-devel gcc-c++ curl zlib-ng-compat-devel \
git cmake sudo zypper install make gcc-fortran gcc-c++ lapack-devel \
python3 mpich-devel curl zlib-devel cmake gitsudo pacman -S make gcc-fortran lapack python openmpi curl zlib gitOther Unixes
GNU Fortran and the LAPACK implementation from netlib.org should be available for your system. Consult the documentation of your system on how to install the relevant packages. The package names from linux should give good starting points for your search.
MacOS
For MacOS, you will need to have Xcode as well as the Apple developer tools installed. The rest of the necessary packages can e.g. be installed via Homebrew:
brew install gcc mpich cmakeWindows
For Windows, we recommend using the Windows Subsystem for Linux, which can be installed following this guide and then proceed according to the instructions for Linux.
2.2pyALF installation¶
pyALF can be installed via the Python package installer pip. If you do not yet have a Python environment with working pip, we recommend miniforge. Miniforge is recommended due to its convenience, but any other solution, e.g. uv or the system package manager with Python-venv will also work.
pip install pyALF2.3Setting ALF directory through environment variable¶
Since pyALF is set up to automatically clone ALF with git, it is not strictly necessary to download ALF manually, but pyALF will download ALF every time it does not find it. Therefore it is recommended to clone ALF once manually from here and setting its location in the environment variable ALF_DIR. This way, pyALF will use the same ALF source code directory every time.
ALF can be cloned with the Unix shell command
git clone https://github.com/ALF-QMC/ALF.gitThis will create a folder called ALF in the current working directory of the terminal and download the repository there.
The environment variable can then be set with:
export ALF_DIR="/path/to/ALF"where /path/to/ALF is the location of the ALF code, for example /home/jonas/Programs/ALF.
Add the line to ~/.bashrc (Linux, interactive shells) or to
~/.bash_profile / ~/.profile (macOS, or login shells), then reload with:
source ~/.bashrcexport ALF_DIR="/path/to/ALF"where /path/to/ALF is the location of the ALF code, for example /home/jonas/Programs/ALF.
Add the line to ~/.zshrc (default shell on macOS), then reload with:
source ~/.zshrcset -gx ALF_DIR "/path/to/ALF"where /path/to/ALF is the location of the ALF code, for example /home/jonas/Programs/ALF.
Add the line to ~/.config/fish/config.fish, or set it permanently in one go
(no file editing needed):
set -Ux ALF_DIR "/path/to/ALF"setenv ALF_DIR "/path/to/ALF"where /path/to/ALF is the location of the ALF code, for example /home/jonas/Programs/ALF.
Add the line to ~/.tcshrc (or ~/.cshrc), then reload with:
source ~/.tcshrc$env:ALF_DIR = "C:\path\to\ALF"where C:\path\to\ALF is the location of the ALF code, for example C:\Users\jonas\Programs\ALF.
For the current user only, this lasts for the session. To persist it, add the
line to your profile ($PROFILE, e.g.
Documents\PowerShell\Microsoft.PowerShell_profile.ps1) or register it
permanently:
[Environment]::SetEnvironmentVariable("ALF_DIR", "C:\path\to\ALF", "User")set ALF_DIR=C:\path\to\ALFwhere C:\path\to\ALF is the location of the ALF code, for example C:\Users\jonas\Programs\ALF.
This only affects the current session. To store it permanently for your user (takes effect in new terminals):
setx ALF_DIR "C:\path\to\ALF"2.4Using Jupyter Notebooks¶
The tutorial heavily utilizes Jupyter Notebooks that you will have to download and execute yourself. For this, we recommend to install either JupyterLab or Visual Studio Code.
2.5Test setup¶
To check if most things have been set up correctly, the script minimal_ALF_run can be used. It utilizes pyALF to run a short ALF simulation in the folder ALF_data. It ships with pyALF, one should therefore be able to run it by executing
minimal_ALF_runin the Unix shell. If it does clone the ALF repository, ALF_DIR has not been set up correctly. Note that on the first compilation, ALF downloads and compiles HDF5, which can take several minutes.
To test the execution of Jupyter Notebooks on can download the “minimal ALF run” example from the next page through the download button on the top right (
).