Configuration Overview

After installation, run simple commands to configure CHEMSMART on your local machine or cluster.

For Linux, macOS, Ubuntu, and Clusters

Run the configuration command:

make configure

This command:

  • Sets up the user-specific directory ~/.chemsmart automatically.

  • Prompts for paths to Gaussian (g16) and ORCA software.

  • Updates the correct conda path for your user.

  • Adds environment variables to your ~/.bashrc file.

After configuration, reload your shell:

source ~/.bashrc

Warning

make configure sets up ~/.chemsmart with reasonable defaults. You should review the contents to ensure they match your server configuration (modules, scratch directories, etc.).

Depending on your queue system (SLURM, Torque, etc.), copy and customize the server configuration:

cp ~/.chemsmart/server/SLURM.yaml ~/.chemsmart/server/myserver.yaml

Then use: chemsmart sub -s myserver <other commands>

For Windows Users

Since Windows does not have a .zshrc file by default, create it first:

touch ~/.zshrc

Then run:

make configure

This sets up ~/.chemsmart and adds environment variables to ~/.zshrc.

After configuration, reload your shell:

source ~/.zshrc

Warning

Review ~/.chemsmart to ensure the settings match your server configuration. Customize server YAML files as needed.