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Prepare Assets Configuration

Source code:

  • bff/workflows/prepare_assets/config.py
  • bff/workflows/prepare_assets/main.py

Purpose

bff prepare-assets packages the seeded production trajectories from bff build into both downstream asset trees:

  • reusable FFMD assets for bff sample and bff validate
  • staged CP2K snapshot assets for bff evaluate-snapshots

Minimal Example

manifest: ./build-manifest.yaml
ffmd_dir: ./ffmd
reference_dir: ./reference
n_single_point_snapshots: 1000

Top-Level Keys

  • manifest Build manifest written by bff build.
  • ffmd_dir Output directory for system-XXX/ FFMD asset folders. Defaults to ffmd/ next to the manifest.
  • reference_dir Output directory for staged CP2K reference asset folders. Defaults to reference/ next to the manifest.
  • n_single_point_snapshots Number of evenly spaced snapshots sampled from each seeded production trajectory for CP2K evaluation.
  • systems Optional list of system ids to package. Items may be 0, 000, system-000, or mappings with system_id.

Outputs

For FFMD, each selected system writes:

  • FFMD_DIR/system-XXX/system-XXX.top
  • FFMD_DIR/system-XXX/system-XXX.gro
  • FFMD_DIR/system-XXX/system-XXX.em.mdp
  • FFMD_DIR/system-XXX/system-XXX.npt.mdp
  • FFMD_DIR/system-XXX/system-XXX.mdp
  • FFMD_DIR/system-XXX/system-XXX.ndx
  • optional copied bias input

For reference snapshots, each selected system writes:

  • REFERENCE_DIR/system-XXX/system.gro
  • REFERENCE_DIR/system-XXX/system.top
  • REFERENCE_DIR/system-XXX/system.xyz
  • REFERENCE_DIR/system-XXX/md/
  • REFERENCE_DIR/system-XXX/single-atoms/
  • REFERENCE_DIR/system-XXX/snapshots/

Run bff evaluate-snapshots on the staged reference assets to execute CP2K and collect train.extxyz, valid.extxyz, and optional isolated-atom energies.