.. PyBigDFT documentation master file, created by sphinx-quickstart on Thu Apr 19 10:13:37 2018. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. Welcome to PyBigDFT's documentation! ==================================== This package is a collection of Python Modules that are conceived for pre- and post- processing of BigDFT input and output files. Such modules are supposed to enhance the BigDFT experience by high-level approach. Also, calculators and workflows are supposed to be created and inspected with modules of the PyBigDFT package. The documentation of this package is described in .. toctree:: :maxdepth: 1 docGeneration Module Members ============== Input file representation and usage from Python .. toctree:: inputfiles Input Actions on the BigDFT input file .. toctree:: inputactions Analysis of Logfiles and Ground-state related properties .. toctree:: BigDFT.Logfiles Processing of Fragment-related quantities .. toctree:: BigDFT.Fragments Calculators to be used with BigDFT package to trigger runs of the code .. toctree:: BigDFT.Calculators Organize runs and analyze output in a dataset .. toctree:: datasets (Py)BigDFT Tutorial page .. toctree:: :maxdepth: 1 tutorials Index of the Package ==================== .. toctree:: modules Indices and tables ================== * :ref:`genindex` * :ref:`modindex` * :ref:`search`