Getting AbiFlows¶
Stable version¶
The version at the Python Package Index (PyPI) is always the latest stable release that can be installed with:
pip install abiflows
Note that you may need to install pymatgen and other critical dependencies manually. In this case, please consult the detailed installation instructions provided in the pymatgen howto to install pymatgen.
The installation process is greatly simplified if you install the required packages through the Anaconda distribution.
Download the anaconda installer from the official web-site. and choose the version that matches your OS.
Run the bash script in the terminal and follow the instructions.
By default, the installer creates the anaconda directory in your home.
Anaconda will add one line to your .bashrc to enable access to the anaconda executables.
Once the installation is completed, execute:
source ~/anaconda/bin/activate root
to activate the root environment.
The output of which python should show that you are using the python interpreter provided by anaconda.
Use the conda command-line interface to install the required packages.
Visit materials.sh for instructions on how to use the matsci channel to install pymatgen and other packages.
Developmental version¶
Getting the developmental version of AbiFlows is easy. You can clone it from the github repository using:
git clone https://github.com/abinit/abiflows
After cloning the repository, type:
python setup.py install
or alternately:
python setup.py develop
to install the package in developmental mode (Develop mode is the recommended approach if you are planning to implement new features. In this case you may also opt to first fork AbiFlow on Git and then clone your own fork. This will allow you to push any changes to you own fork and also get them merged in the main branch).
The documentation of the developmental version is hosted on github pages.
The Github version include test files for complete unit testing. To run the suite of unit tests, make sure you have pytest installed and issue:
pytest
in the AbiFlows root directory.
Note that several unit tests check the integration between AbiPy and Abinit.
In order to run the tests, you need a working set of Abinit executables and
a manager.yml configuration file.
For further information on the syntax of the configuration file, please consult the TaskManager section.
A pre-compiled sequential version of Abinit for Linux and OSx can be installed directly from the abinit-channel with:
conda install abinit -c abinit
Examples of configuration files to configure and compile Abinit on clusters can be found in the abiconfig package.
Contributing to AbiFlows is relatively easy.
Just send us a pull request.
When you send your request, make develop the destination branch on the repository
AbiFlows uses the Git Flow branching model.
The develop branch contains the latest contributions, and master is always tagged and points
to the latest stable release.
If you choose to share your developments please take some time to develop some unit tests of at least the basic functionalities of your code