uclchem.advanced.generate_metadata
==================================

.. py:module:: uclchem.advanced.generate_metadata

.. autoapi-nested-parse::

   Utility to regenerate the ``fortran_parameters`` section of ``fortran_metadata.yaml``.

   Parses all Fortran source files in ``src/fortran_src/`` and extracts module-scope
   ``PARAMETER`` declarations, then writes the result back into the YAML file.  The
   ``internal_parameters`` and ``file_path_parameters`` sections are left untouched as
   they require manual curation.

   Usage::

       uclchem-generate-metadata            # update YAML in-place
       uclchem-generate-metadata --dry-run  # print diff, do not write
       uclchem-generate-metadata --check    # exit 1 if YAML would change (CI use)



Module Contents
---------------


Functions
~~~~~~~~~

.. autoapisummary::

   uclchem.advanced.generate_metadata.main
   uclchem.advanced.generate_metadata.parse_fortran_parameters



.. py:function:: main(argv: list[str] | None = None) -> None

   Entry point for ``uclchem-generate-metadata``.


.. py:function:: parse_fortran_parameters(src_dir: pathlib.Path) -> dict[str, list[str]]

   Parse all ``.f90`` files in *src_dir* and return module-scope PARAMETERs.

   Handles Fortran continuation lines (ending with ``&`` and starting next line with ``&``).

   :param src_dir: Path to the directory containing Fortran source files.
   :type src_dir: Path

   :returns: Mapping of f2py module name (lowercase) to sorted list of PARAMETER names.
   :rtype: dict[str, list[str]]