Python interface to chemfiles ============================= This is the documentation for the Python interface to the `chemfiles`_ library. This interface uses Numpy, and is compatible with Python 2.7 and 3.4+, and Numpy 1.8 to 1.10. .. _chemfiles: https://github.com/chemfiles/chemfiles Installation ^^^^^^^^^^^^ Pre-built binaries ------------------ The easiest way to install this interface is to use the the `conda`_ package manager. It is part of the Anaconda Python distribution, and can be installed separatly using the Miniconda distribution. The command to install the chemfiles Python module with conda is: .. _conda: http://conda.pydata.org/docs/ .. code-block:: bash conda install -c conda-forge chemfiles Build from sources ------------------ You can also install this python module from sources if you have all the `dependencies`_ of the C++ library installed on your computer. .. _dependencies: http://chemfiles.org/chemfiles/latest/installation.html#core-library-dependencies .. code-block:: bash git clone https://github.com/chemfiles/chemfiles.py cd chemfiles.py git submodule update --init mkdir build cd build cmake .. make make install The cmake options are the same one as the c++ library, you can find them `here `_. Additionally, there are some options to configure the Python interface: +------------------------------------------+---------------------+------------------------------+ | Option | Default value | Effect/Informations | +==========================================+=====================+==============================+ | ``-DCHFL_PY_BUILD_DOCUMENTATION=ON|OFF`` | ``OFF`` | Build the python docs. | +------------------------------------------+---------------------+------------------------------+ | ``-DCHFL_PY_INTERNAL_CHEMFILES=ON|OFF`` | ``OFF`` | Force usage of the internal | | | | chemfiles instead of the | | | | system one. | +------------------------------------------+---------------------+------------------------------+ .. _build-options: http://chemfiles.org/chemfiles/latest/installation.html#build-steps User documentation ^^^^^^^^^^^^^^^^^^ This section contains example of how to use ``chemfiles``, and the complete interface reference for all the types and subroutines in chemfiles. .. toctree:: :maxdepth: 2 tutorials reference