oqp.utils.file_utils
====================

.. py:module:: oqp.utils.file_utils

.. autoapi-nested-parse::

   .. code-block:: text

      Helper utilities for file manipulation



Functions
---------

.. autoapisummary::

   oqp.utils.file_utils.try_basis
   oqp.utils.file_utils.try_data_file
   oqp.utils.file_utils.what_is_time
   oqp.utils.file_utils.how_long
   oqp.utils.file_utils.dump_log
   oqp.utils.file_utils.dump_data
   oqp.utils.file_utils.write_xyz
   oqp.utils.file_utils.write_grad
   oqp.utils.file_utils.write_config


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

.. py:function:: try_basis(basis, path=None, fallback='6-31g')

   .. code-block:: text

      try various basis file locations and return the matching one


.. py:function:: try_data_file(name)

   .. code-block:: text

      Resolve a data file shipped under share/basis_sets (installed) or the
      source basis_sets/ tree (development).


.. py:function:: what_is_time()

.. py:function:: how_long(start, end)

.. py:function:: dump_log(mol, title=None, section=None, info=None, must_print=False)

.. py:function:: dump_data(mol, data, title=None, fpath='.')

.. py:function:: write_xyz(atoms, coord, info)

.. py:function:: write_grad(atoms, grad)

.. py:function:: write_config(config)