README.md

PySCF documentation

Installation

• Prerequisites

  • sphinx-build

  • sphinxcontrib-bibtex

  • Set PYTHONPATH to include PySCF source directory; otherwise, edit source/conf.py by adding sys.path.insert(0, os.path.abspath('path_to_pyscf_source')).

• Make HTML pages

    make html
  

  The resulting html files can be found in the "build/html" directory.

How to contribute

1. Add a rst file "your_method.rst" in the source/theory directory in which you describe the theory of your method.
2. Insert "theory/your_method.rst" in the "toctree" section in source/theory.rst.
3. Add a rst file "your_module.rst" in the source/modules directory in which you list the example files and the classes and functions in your module. (In the "__init__.py" file of each module, one should include a simple usage section. See "pyscf/dft/__init__.py" as an example.)
4. Reference "your_module.rst" properly in source/modules.rst.