AiiDA UX: Exploring And Managing Running Workflows

by Alex Johnson 51 views

One of the persistent usability challenges in AiiDA is the difficulty in exploring running workflows, especially on High-Performance Computing (HPC) systems. This arises primarily due to the non-human-readable run directories on HPC, which lack an organizational pattern that mirrors the workflow logic. Navigating through these directories to monitor and manage running calculations can be cumbersome. This article delves into potential solutions and improvements to enhance the user experience when exploring and managing AiiDA workflows.

The Current Challenge: Navigating AiiDA Workflows on HPC

Currently, examining each CalcJob within a workflow on an HPC system involves a series of steps that can be both time-consuming and frustrating. The typical cycle looks like this:

verdi process list/show/status  # Get necessary information, typically the <pk> (primary key)
verdi calcjob gotocomputer  # Retrieve info from HPC, or directly access HPC
<exit ssh session>  # On HPC, determining the directory of the next CalcJob is challenging
verdi process list/show/status  # Get the next <pk>
verdi calcjob gotocomputer
... etc. (Repeat for every CalcJob in your workflow)

This repetitive process highlights the need for a more streamlined and intuitive approach to workflow exploration. The primary issue is the disconnect between the logical structure of the workflow and the physical organization of files on the HPC system. This disconnect makes it hard for users to quickly understand the status and progress of their calculations.

Key Issues with the Current Workflow Exploration

  1. Non-Human-Readable Directories: The automatically generated directory names are not intuitive, making it difficult to identify the purpose and context of each calculation.
  2. Lack of Workflow Structure: The file system does not reflect the logical structure of the workflow, making it challenging to navigate between related calculations.
  3. Repetitive Commands: Users must repeatedly use verdi commands to find the necessary information, adding to the time and effort required.
  4. Context Switching: Moving between the AiiDA environment and the HPC system requires constant context switching, disrupting the user's workflow.

Proposed Solutions: Enhancing Workflow Exploration

To address these challenges, several solutions can be implemented to improve the user experience when exploring running AiiDA workflows. One promising approach is the introduction of a verdi process explore endpoint. This enhancement aims to provide a more intuitive and efficient way to navigate and understand the progress of workflows on HPC systems.

The verdi process explore Endpoint

The proposed verdi process explore endpoint seeks to simplify the exploration of running workflows by providing a more structured and human-readable view of the calculations. This feature aims to bridge the gap between the logical workflow structure and the physical file system on the HPC. Here’s how it can be implemented:

  1. Symlink Tree Creation: Implement a create-symlink-tree CLI endpoint that generates symbolic links on the HPC. These symlinks would point to the actual (non-human-readable) run directories of all CalcJob instances within a workflow. The structure of these symlinks would mirror the logical workflow, making it easier to navigate and understand the relationships between different calculations.
  2. Human-Readable Directory Names: The symlink directories should have human-readable names that reflect the purpose or stage of the calculation within the workflow. This would make it much easier to identify and access specific calculations without needing to consult the AiiDA database.
  3. Workflow-Aware Organization: The symlink tree should organize the calculations in a way that reflects the workflow logic. For example, calculations could be grouped by stage, input, or output, making it easier to track the progress of the workflow.
  4. Navigation Aids: Each directory could include symlinks to related calculations, such as the workflow root folder, previous calculations, and next calculations (if completed). This would enable users to quickly move between related calculations and understand the overall flow of the workflow.

Example Implementation

Consider a workflow named WorkGraph-AQUAPLANET-5642. The create-symlink-tree endpoint could generate a directory structure like this:

/capstor/scratch/cscs/jgeiger/aiida/workflows
└── WorkGraph-AQUAPLANET-5642
    ├── cleanup -> /capstor/scratch/cscs/jgeiger/aiida/7d/97/aa29-f192-4b8d-8d2b-0ef8a236e536/
    ├── icon_date_2000_01_01_00_00_00 -> /capstor/scratch/cscs/jgeiger/aiida/51/5b/253a-592d-4800-a9bb-8675b09679e4/
    ├── icon_date_2000_01_01_00_00_10 -> /capstor/scratch/cscs/jgeiger/aiida/8e/50/25c7-be39-424c-8f30-e2a6a285de7d/
    └── icon_date_2000_01_01_00_00_20 -> /capstor/scratch/cscs/jgeiger/aiida/bd/27/9e58-14c4-44fb-9f0b-9335542cc9c8/

In this example, each directory represents a CalcJob within the workflow, with a human-readable name (e.g., icon_date_2000_01_01_00_00_00) that provides context about the calculation. The symlinks point to the actual run directories, allowing users to easily access the calculation data. Additionally, symlinks to the workflow root and related calculations can be included to facilitate navigation.

Benefits of the verdi process explore Endpoint

  • Improved Usability: The human-readable directory names and workflow-aware organization make it easier for users to understand the structure and progress of their workflows.
  • Reduced Navigation Effort: The symlink tree and navigation aids minimize the need to repeatedly use verdi commands and switch between the AiiDA environment and the HPC system.
  • Enhanced Monitoring: Users can quickly monitor the status of individual calculations and the overall workflow by simply navigating the symlink tree.
  • Better Collaboration: The structured organization makes it easier for users to share and discuss workflows, as the directory structure provides a clear and intuitive representation of the calculations.

Additional Ideas and Potential Sub-Issues

To further enhance the user experience, several additional ideas can be explored and converted into sub-issues:

1. CLI Endpoint for Symlink Tree Creation

Implement a command-line interface (CLI) endpoint specifically for creating a symlink tree for the entire workflow on the HPC. This feature should include options for customizing the directory names and organization to suit different workflows and user preferences.

  • Customizable Naming Conventions: Allow users to define naming conventions for the symlink directories, such as including input parameters, calculation types, or other relevant information.
  • Workflow-Specific Organization: Provide options for organizing the symlink tree based on workflow stages, dependencies, or other logical groupings.
  • Automated Updates: Implement a mechanism for automatically updating the symlink tree as new calculations are submitted or completed.

2. Integration with AiiDA Web Interface

Integrate the symlink tree functionality with the AiiDA web interface. This would allow users to visually explore their workflows and access the symlink tree directly from the web browser.

  • Graphical Workflow Representation: Display the workflow as a graph, with nodes representing calculations and edges representing dependencies. Users could click on a node to access the corresponding symlink directory.
  • Interactive Symlink Tree: Provide an interactive view of the symlink tree within the web interface, allowing users to navigate the directory structure and access calculation data.
  • Real-Time Status Updates: Display real-time status updates for running calculations within the web interface, providing a comprehensive view of the workflow progress.

3. Support for Different HPC Systems

Ensure that the symlink tree functionality works seamlessly across different HPC systems. This may involve adapting the implementation to account for variations in file system structures and access permissions.

  • Configuration Options: Provide configuration options for specifying the HPC system and any relevant settings, such as the base directory for symlinks.
  • Automated Detection: Implement a mechanism for automatically detecting the HPC system and configuring the symlink tree functionality accordingly.
  • Testing and Validation: Thoroughly test the symlink tree functionality on different HPC systems to ensure compatibility and reliability.

4. Enhanced Error Handling and Reporting

Improve error handling and reporting for the symlink tree creation process. This would make it easier for users to diagnose and resolve issues that may arise.

  • Detailed Error Messages: Provide detailed error messages that explain the cause of any issues and suggest possible solutions.
  • Logging and Auditing: Implement logging and auditing mechanisms to track the symlink tree creation process and identify any errors or warnings.
  • User Notifications: Notify users of any errors or warnings via email or other channels, ensuring that they are promptly informed of any issues.

5. Support for Large Workflows

Optimize the symlink tree functionality for large workflows with hundreds or thousands of calculations. This may involve implementing techniques such as lazy loading or hierarchical symlink structures.

  • Lazy Loading: Only create symlinks for calculations that are actively being explored, reducing the overhead of creating the entire symlink tree upfront.
  • Hierarchical Symlink Structures: Organize the symlink tree into a hierarchy of directories, making it easier to navigate and manage large workflows.
  • Performance Optimization: Optimize the symlink tree creation process to minimize the time and resources required to generate the symlinks.

Conclusion: Paving the Way for Enhanced AiiDA Usability

Improving the user experience for exploring running workflows is crucial for enhancing the usability and accessibility of AiiDA. The proposed verdi process explore endpoint, along with additional enhancements such as CLI tools, web interface integration, and support for diverse HPC environments, represents a significant step forward. By addressing the challenges of navigating complex workflows on HPC systems, AiiDA can become an even more powerful and user-friendly platform for computational research.

By implementing these improvements, AiiDA can significantly reduce the overhead associated with workflow exploration, making it easier for researchers to monitor, manage, and collaborate on their calculations. The result is a more efficient and productive research environment, ultimately accelerating scientific discovery.

For further reading on best practices in workflow management, visit this trusted resource on scientific workflows.