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Command Line Interface
======================
QCEngine provides a command line interface with three commands:
* ``qcengine info`` displays information about the environment detected by QCEngine.
* ``qcengine run`` runs a program.
* ``qcengine run-procedure`` runs a procedure.
Info Command
------------
Command Invocation
~~~~~~~~~~~~~~~~~~
.. code-block:: bash
qcengine info <options>
Command Description
~~~~~~~~~~~~~~~~~~~
This command prints information about the QCEngine environment.
Arguments
~~~~~~~~~
``category``
The information categories to show. Choices include:
* ``version``: Print version of QCEngine and QCElemental.
* ``programs``: Print detected and supported programs.
* ``procedures``: Print detected and supported procedures.
* ``config``: Print host, compute, and job configuration
* ``all``: Print all available information.
By default, all available information is printed.
Run Command
-----------
Command Invocation
~~~~~~~~~~~~~~~~~~
.. code-block:: bash
qcengine run <program> <data>
Command Description
~~~~~~~~~~~~~~~~~~~
This command runs a program on a given task and outputs the result as a JSON blob.
Arguments
~~~~~~~~~
``program``
The program to run.
``data``
Data describing the task. One of:
* A JSON blob.
* A file name.
* '-', indicating data will be read from STDIN.
Run-Procedure Command
---------------------
Command Invocation
~~~~~~~~~~~~~~~~~~
.. code-block:: bash
qcengine run-procedure <program> <data>
Command Description
~~~~~~~~~~~~~~~~~~~
This command runs a procedure on a given task and outputs the result as a JSON blob.
Arguments
~~~~~~~~~
``procedure``
The procedure to run.
``data``
Data describing the task. One of:
* A JSON blob.
* A file name.
* '-', indicating data will be read from STDIN.
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