Skip to content

Add Dask Execution for ConformationDAG #365

Description

@harryswift01

Goal

Add Dask execution for the conformational map-reduce workflow once chunked serial execution is correct.

Background

The previous frame execution refactor introduced deterministic chunked Dask execution for covariance and neighbour counts. This sub-issue should apply the same principles to conformational analysis, but through the dedicated ConformationDAG.

Scope

  • Add a Dask execution path for Pass 1 dihedral angle/histogram collection.
  • Add a Dask execution path for Pass 2 conformational state assignment.
  • Keep serial chunked execution as the fallback.
  • Submit bounded frame-chunk tasks.
  • Scatter worker-shared data once where safe.
  • Ensure workers return compact partial results.
  • Ensure workers do not mutate parent accumulators.
  • Reduce completed chunk results deterministically in chunk-index order.
  • Release futures and scattered worker data correctly.
  • Cancel active futures on failure.
  • Keep public configuration unchanged unless a user-facing option becomes clearly necessary.

Activity

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

Labels

Type

Projects

No projects

    Milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions