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QuantumPackage/docs/source/users_guide/qp_run.rst

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.. _qp_run:
======
qp_run
======
.. TODO
.. program:: qp_run
Command used to run a calculation.
If the ``USR1`` signal is sent to :ref:`qp_run`, the application will
call :ref:`qp_stop` to request a clean termination. In a SLURM script,
you can ask SLURM to send the ``USR1`` signal 120 seconds before end of
the time limit with ::
#SBATCH --signal=B:USR1@120
There is a directory named :file:`work` in the |EZFIO|. This directory
will contain work files which can be large, so it is recommended to
work in the scratch directory. To archive the |EZFIO| directory, it is
recommended to remove the :file:`work` directory.
Usage
-----
.. code:: bash
qp_run [-h] [-p <string>] [-s] [--] PROGRAM EZFIO_DIR
``PROGRAM`` is the name of the |QP| program to be run, and ``EZFIO_DIR``
is the name of the |EZFIO| directory containing the data.
.. option:: -h, --help
Displays the list of available |qp| programs.
.. option:: -p <string>, --prefix=<string>
Prefix before running the program. This option is used to run
programs like like gdb or valgrind.
.. option:: -s, --slave
This option needs to be set to run a slave job for ``PROGRAM``, to
accelerate another running instance of the |qp|.
Example
-------
.. code:: bash
qp_run fci h2o.ezfio &
srun qp_run --slave fci h2o.ezfio
wait