QCPortal Installation & Setup =============================== Installation through conda -------------------------- The QCPortal package can be installed via `conda/anaconda `_ or `mamba `_. The packages exist under the `QCArchive organization `_ on Anaconda. .. tab-set:: .. tab-item:: SHELL .. code-block:: bash conda create -n qcportal qcportal -c conda-forge conda activate qcportal .. _qcportal_setup_configfile: Configuration File ------------------ The username and password used to connect to the remote QCFractal server can be placed in a configuration file. This file is then read by the :meth:`~PortalClient.from_file ` function. This file can be placed anywhere, with the path passed into that function, or can be placed in the current working directory or the ``~/.qca`` directory; on the latter two cases it should be given the name ``qcportal_config.yaml``. See :ref:`qcportal_connecting_file`. Single Server ~~~~~~~~~~~~~ If you are only interested in a single server, then the configuration file can just contain the address and user information. .. tab-set:: .. tab-item:: CONFIG FILE .. code-block:: yaml address: https://qcademo.molssi.org username: your_username password: Secret_Password Multiple Servers ~~~~~~~~~~~~~~~~ If you are working with multiple servers, then the configuration file contains sections with a name, and then the address and other options. The name is arbitrary and is for the user to differentiate between different servers. .. tab-set:: .. tab-item:: CONFIG FILE .. code-block:: yaml qca_demo_server: address: https://qcademo.molssi.org username: your_username password: Secret_Password group_server: address: http://192.168.123.123:7777 username: your_username password: Secret_Password The path to this file and the section name can passed to the :meth:`~qcportal.client.PortalClient.from_file` function.