BEEP v0.13.0

Release notes (for 0.13.0)

For users upgrading from 0.12.x:

• Backwards compatible. No config-schema breaks; all new flags default to
  the legacy behavior except where called out below.
• geom_benchmark runs trajectory analysis by default. Existing configs
  pick it up automatically. To keep the 0.12.x eq-RMSD-only behavior, set
  trajectory_analysis: false.
• be_hess SCF acceleration changed. New submissions bypass ADIIS;
  already-submitted records are untouched. No user action needed.
• energy_benchmark per-functional-group output replaces the flat MAE
  table. Same data, restructured layout.
• New optional flags: gcp_correction (energy_benchmark),
  score_weights and trajectory_analysis (geom_benchmark), all of
  NmSamplingConfig (new workflow).

BEEP v0.12.0 --- qcportal 0.63 migration

BEEP v0.12.0

First BEEP release on qcportal 0.63+. Major rewrite — old qcportal-0.15 configs and launch_*.py scripts no longer work.

Highlights

• Single CLI: beep --config <input.json> replaces the four launch_*.py scripts. See beep --workflows / beep --schema <workflow>.
• JSON + Pydantic configs per workflow; templates in examples/.
• ReactionDataset per stoichiometry — qcportal 0.63 holds one stoich per dataset, so BEEP creates ..._bsse, ..._be_nocp, ..._ie, ..._de per cluster.
• Separated-pair dispersion — bare DFT + bare dftd3/dftd4 specs (matches the v0.63 migration layout).
• Conservative auto-recovery in be_hess — stale ERROR parent services auto-reset when their children are clean; resetting an errored child externally lets the workflow continue without a restart.
• 256-test regression suite, updated tutorials, RTD v2 docs.

Requires

Python ≥ 3.10, qcportal ≥ 0.63, QCFractal server ≥ 0.63.

Upgrading

See CHANGELOG.md for the full breaking-change list and migration notes.

Final BEEP version with QCPortal v0.15

This is the final BEEP release with the old QCPortal version 0.15. Everything has been prepared for the migration to the new QCPortal version. New adapter module was created that isolates the server calls from the workflow.

v0.5.2: Merge pull request #12 from stvogt/beep_bug_fix

Made the workflows more robust and included several small bug fixes

Minor changes and bugfixes

Merge pull request #11 from stvogt/debug_be_hess

Minor changes in the launch_be_hess.py workflow

v0.5.0: Merge pull request #8 from stvogt/update_be

New Binding energy and Hessian computation workflow with more capabilities

v0.4.0

What's Changed

• Added better unrestricted method integration by @stvogt in #5
• Benchmark Worflows by @stvogt in #7

Full Changelog: v0.3.0...v0.4.0

v0.3.0

New sampling procedure and more efficient binding site search

New improved sampling procedure

I Improved the sampling procedure to make it more consistent and reduce failed optimizations.

Initial release

Uploaded the initial software