Installation

sisl is easy to install using any of your preferred methods.

Required dependencies

Optional dependencies:

  • pytest (for running the test suite)

  • pathos (for parallel BrillouinZone calculations)

  • matplotlib

  • tqdm (for displaying progress-bars)

  • xarray (for advanced table data structures in certain methods)

sisl implements certain methods in Cython which speeds up the execution. Cython is required if one wishes to re-generate the C-sources with a different Cython version. Note that this is not a necessary step and should typically only be considered by developers of Cython modules.

pip3

Installing sisl using PyPi can be done using

pip3 install sisl
# or
pip3 install sisl[analysis]

pip3 will automatically install the required dependencies. The optional dependencies will be used if later installed.

The latter installation call also installs tqdm and xarray which are part of extended analysis methods. These are not required and may be installed later if their usage is desired.

When wanting to pass options to pip3 simply use the following

pip3 install --install-option="--compiler=intelem" --install-option="--fcompiler-intelem" sisl

note that options are accummulated.

conda

Installing sisl using conda can be done by

conda config --add channels conda-forge
conda install sisl

To find more information about the conda-forge installation please see here.

Manual installation

sisl may be installed using the regular setup.py script. Ensure the required dependencies are installed before proceeding with the manual installation (without numpy installed a spurious error message will appear). The dependencies may be installed using this pip3 command:

pip3 install -r requirements.txt

Simply download the release tar from this page, or clone the git repository for the latest developments

python3 setup.py install --prefix=<prefix>

Windows

To install sisl on Windows one will require a specification of the compilers used. Typically one may do

python3 setup.py install --prefix=<prefix> --fcompiler=gfortran --compiler=mingw32

but sometimes setuptools does not intercept the flags in the build process. To remedy this please ensure %HOME%\pydistutils.cfg contains the build options:

[build]
compiler = mingw32
fcompiler = gfortran

Adapt to compilers. For an explanation, see here or the user issue which spurred this content.

Testing your installation

After installation (by either of the above listed methods) you are encouraged to perform the shipped tests to ensure everything got installed correctly.

Note that pytest needs to be installed to run the tests. Testing the installation may be done by:

pytest --pyargs sisl

The above will run the default test-suite which covers most of the sisl tool-box. Additional tests may be runned by cloning the sisl-files and setting the environment variable SISL_FILES_TESTS as the path to the repository.

A basic procedure would be:

git clone https://github.com/zerothi/sisl-files.git
SISL_FILES_TESTS=$(pwd)/sisl-files pytest --pyargs sisl

Development version

To install the development version using pip3 you may use the URL command:

pip3 install git+https://github.com/zerothi/sisl.git

Otherwise follow the manual installation by cloning the git repository. Remark that the git+https protocol is buggy (as of pip v19.0.3) because you cannot pass compiler options to setup.py. If you want to install the development version with e.g. the Intel compilers you should do:

git clone git+https://github.com/zerothi/sisl.git
cd sisl
pip3 install --global-option="build" --global-option="--compiler=intelem" --global-option="--fcompiler=intelem" .

which will pass the correct options to the build system.