QCPortal Installation & Setup

Installation through conda

The QCPortal package can be installed via conda/anaconda or mamba. The packages are available from the conda-forge channel.

SHELL

conda create -n qcportal qcportal -c conda-forge
conda activate qcportal

Configuration File

Typically, you pass in the username and password to the PortalClient constructor. However, for frequently-used servers, or for added security, the username and passwords used to connect to remote QCFractal servers can be placed in a configuration file. This file is then read by the PortalClient.from_file method.

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 connection 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.

CONFIG FILE

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.

CONFIG FILE

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 PortalClient.from_file method.

Environment Variables

The information needed for constructing a client can also be read from environment variables. See PortalClient.from_env

CONFIG FILE

export QCPORTAL_ADDRESS="https://qcademo.molssi.org"
export QCPORTAL_USERNAME="your_username"
export QCPORTAL_PASSWORD="Secret_Password"
export QCPORTAL_CACHE_DIR="/path_to_cache"