Installation¶
sisl is easy to install using any of your preferred methods.
Required dependencies¶
Python 3.5 or above
numpy (1.13 or later)
scipy (0.18 or later)
pyparsing (1.5.7 or later)
A C- and fortran-compiler
Optional dependencies:
pytest (for running the test suite)
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>
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
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.