README.md

PySCF documentation

Installation

• Prerequisites

  • sphinx

  • sphinxcontrib-bibtex v1.0.0

  • Set PYTHONPATH to include the PySCF source directory; otherwise, uncomment sys.path.append(os.path.abspath('path_to_pyscf')) in source/conf.py.

• 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/user directory in which one describes the basic theory and usage of the method. Reference "user/your_method.rst" in the "toctree" section in source/user.rst.
2. Add a rst file "your_module.rst" in the source/modules directory in which one lists the examples and the member classes and functions of the module (the API doc is then generated by autodoc). (In the "__init__.py" file of each module, one should include a simple usage section. See pyscf.dft.__init__.py as an example.) Reference "your_module.rst" in the "toctree" section in source/modules.rst.
3. Optionally, one could also add a rst file "your_method_develop.rst" in the source/develop directory where one provides more detailed descriptions of the implementation and advanced guidelines for using and further development of the module. Reference "your_method_develop.rst" in source/develop.rst.