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Software on Devana

Devana provides a wide range of pre-installed scientific software, libraries, and tools to support high-performance computing (HPC) workloads. This section explains how to use available software, manage dependencies, and request additional applications.

Using Software Modules

To manage software efficiently, Devana uses the Environment Modules system. This allows users to dynamically modify their environment by loading and unloading software modules without altering system configurations.

Basic Module Commands

To list all available software modules, use:

module avail

To load a specific module:

module load <module_name>

To check which modules are currently loaded in your session:

module list

To unload a module:

module unload <module_name>

To reset your environment by unloading all modules:

module purge

Tip

If you’re unsure which module to load, use module spider <software_name> to search for all available versions.

For more details, refer to the Environment Modules guide.

Available Software and Categories

Devana hosts a diverse collection of software for scientific computing, including:

  • Computational Chemistry and Material Science
  • Bioinformatics and Life Sciences
  • Mathematical and Statistical Tools
  • Artificial Intelligence and Machine Learning
  • General Programming and Development

Note

The full list of available software is accessible through the module avail command. If you need specific software, check its documentation or run module spider <software_name>.

Requesting New Software

Before submitting a request check existing modules using module avail.

If you wish to have new software installed on Devana cluster send a request to our administration support team. Please provide the following information in the ticket:

  1. Software name (required)
  2. Website/source (required)
  3. Type of software (e.g. open-source, commercial, ...) (required)
  4. Required software version (specific version or 'latest') (required)
  5. Dependencies (both required and optional ones that are required for your use case)
  6. Pointer to installation guide (required)
  7. Pointer to documentation on how to test installation
  8. Details of license server, hostname and port(s) (if any) 9.Toolchain preference (e.g. intel/2020a, ...)
  9. Does this software need to be made available to only a particular group of users? (required)
    • No, installation can be public
    • Yes (specify the group of users)

Warning

Some software may require specific licenses. Ensure you have the appropriate permissions before requesting installation.

Best Practices for Software Usage

To ensure efficient use of computational resources, follow these best practices:

  • Use modules instead of manually setting paths to avoid conflicts.
  • Load specific versions when required using module load software/version.
  • Utilize virtual environments, such as venv or conda for Python-based workflows.
  • Use containerized environments, such as Singularity if you need an isolated and reproducible setup.

Example

If you need Python 3.10, but the default version is older, you can explicitly load it using:

module load python/3.10

Troubleshooting and Support

If you encounter issues when using software on Devana:

  • Check module dependencies – Some applications require specific modules to be loaded first.
  • Read the documentation – Many software packages include built-in help via --help or man <software_name>.
  • Use test runs – Before running large-scale jobs, perform small test runs to verify configurations.

Danger

Do not install software manually in system directories. Use virtual environments or request installation if necessary.

If you need further assistance, visit the Helpdesk to report issues or request guidance.

By following these guidelines, you can ensure smooth operation and effective use of Devana’s software environment.

Created by: marek.steklac