.. _getting_started:

***************
Getting Started
***************

Installation
============
The QCArchive step is probably already installed in your SEAMM
environment, but if not or if you wish to check, follow the directions for the `SEAMM
Installer`_. The graphical installer is the easiest to use. In the SEAMM conda
environment, simply type:: 

  seamm-installer

or use the shortcut if you installed one. Switch to the second tab, `Components`, and
check for `qcarchive-step`. If it is not installed, or
can be updated, check the box next to it and click `Install selected` or `Update
selected` as appropriate.

The non-graphical installer is also straightforward::

  seamm-installer install --update qcarchive-step

will ensure both that it is installed and up-to-date.

.. _SEAMM Installer: https://molssi-seamm.github.io/installation/index.html

Example
=======
To use QCArchive you need to have a file `~/.qca/qcportal_config.yaml` containing the
address of the QCArchive server you are using and your credentials::

  address: https://validation.qcarchive.molssi.org
  username: <username>
  password: <password>

where `<username>` is your user name and `<password>`, password.

Once you have that file, you can use the QCArchive step to work with datasets in
QCArchive. For example, this :download:`flowchart <./read_dataset.flow>` reads the
structures from a dataset and optimizes them with MOPAC.

.. figure:: ./read_dataset.png
   :width: 600px
   :align: center
   :alt: Read a dataset from QCArchive

   Flowchart to read a dataset from QCArchive

The QCArchive step is the key to this flowchart. The rest simply creates a table for
results, loops over the structures from the dataset optimizing them with PM7 in MOPAC
and adding the results to the table. The setup for the QCArchive step is this:

.. figure:: ./read_options.png
   :width: 400px
   :align: center
   :alt: Options for QCArchive step

   The options for the QCArchive step

You will need to change the name of the dataset and possible its type as well.


That should be enough to get started. For more detail about the functionality in this
plug-in, see the :ref:`User Guide <user-guide>`.