User Settings

Configure user-specific settings in the ~/.chemsmart directory.

Note

You can modify files in ~/.chemsmart freely without affecting or needing to understand the CHEMSMART source code.

User Settings File

The ~/.chemsmart/usersettings.yaml file contains:

• Project or account numbers required for HPC job submissions.

• Email address for job notifications.

Example configuration:

PROJECT: 1234567  # Account number for SLURM
EMAIL: user@example.com

To request additional features, submit an issue on the GitHub repository.