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.
conda create -n qcportal qcportal -c conda-forge
conda activate qcportal
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 ~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 Using user information from a file.
Single Server#
If you are only interested in a single server, then the configuration file can just contain the address and user information.
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.
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
from_file() function.