ND scans: rebased on main, with finalization-crash and pipe_planner fixes - #930
Open
alongd wants to merge 5 commits into
Open
ND scans: rebased on main, with finalization-crash and pipe_planner fixes#930alongd wants to merge 5 commits into
alongd wants to merge 5 commits into
Conversation
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
|
|
||
|
|
||
| import arc.parser.parser as parser | ||
| import arc.scheduler as sched_module |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #930 +/- ##
==========================================
+ Coverage 64.11% 64.88% +0.76%
==========================================
Files 119 120 +1
Lines 39539 40376 +837
Branches 10261 10415 +154
==========================================
+ Hits 25352 26198 +846
+ Misses 11213 11123 -90
- Partials 2974 3055 +81
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
|
Contributor
There was a problem hiding this comment.
Pull request overview
This PR rebases and integrates the ND rotor-scan work (superseding #855) onto current main, adds an ESS finalization crash fix, fixes a pipe-mode initialization-order issue in Scheduler.__init__, and introduces adaptive sparse 2D scan support end-to-end (scan utilities, scheduler orchestration, plotting, and tests).
Changes:
- Added
arc/species/nd_scan.pyto centralize ND scan utilities and implement adaptive sparse 2D scanning, validation, coupling metrics, and classification. - Updated
arc/scheduler.pyto use the new ND-scan utilities, fix ESS scan finalization, support adaptive batching, and fix pipe planner/coordinator initialization ordering. - Added sparse/adaptive 2D plotting support in
arc/plotter.py, plus extensive unit/functional tests and an xTB directed-scan--optfix.
Reviewed changes
Copilot reviewed 7 out of 7 changed files in this pull request and generated 2 comments.
Show a summary per file
| File | Description |
|---|---|
| arc/species/nd_scan.py | New ND scan utility module including adaptive sparse 2D scanning, validation, and classification helpers. |
| arc/species/nd_scan_test.py | New unit tests covering dense/continuous/adaptive scan utilities, validation, and classification. |
| arc/scheduler.py | Integrates ND scan module, adds adaptive scan orchestration, fixes ESS finalization crash, and adjusts pipe init ordering. |
| arc/scheduler_test.py | Adds functional directed-scan tests (dense + adaptive) using xTB, and related helpers. |
| arc/plotter.py | Adds sparse/adaptive 2D plotting path (interpolation + overlays) and fixes axis limit setting bugs. |
| arc/plotter_test.py | Adds tests for sparse plotting helpers and non-crashing plot generation. |
| arc/job/adapters/xtb_adapter.py | Ensures directed_scan jobs that are optimization scans pass --opt to xTB. |
💡 Add a code-review agent skill or configure MCP servers for context-aware, tailored reviews. Learn more in the docs.
Comment on lines
783
to
+787
| if 'brute_force' in job.directed_scan_type: | ||
| # Just terminated a brute_force directed scan job. | ||
| # Are there additional jobs of the same type currently running for this species? | ||
| self.species_dict[label].rotors_dict[job.rotor_index]['number_of_running_jobs'] -= 1 | ||
| if not self.species_dict[label].rotors_dict[job.rotor_index]['number_of_running_jobs']: | ||
| # All brute force scan jobs for these pivots terminated. | ||
| logger.info(f'\nAll brute force directed scan jobs for species {label} between ' | ||
| f'pivots {job.pivots} successfully terminated.\n') | ||
| self.process_directed_scans(label, pivots=job.pivots) | ||
| rotor_dict = self.species_dict[label].rotors_dict[job.rotor_index] | ||
| all_done = decrement_running_jobs(rotor_dict) | ||
| if all_done: |
Comment on lines
+1419
to
+1426
| xs, ys, energies = [], [], [] | ||
| for key, entry in results.get('directed_scan', {}).items(): | ||
| e = entry.get('energy') | ||
| if e is not None: | ||
| xs.append(float(key[0])) | ||
| ys.append(float(key[1])) | ||
| energies.append(float(e)) | ||
| summary = results.get('adaptive_scan_summary', {}) |
alongd
force-pushed
the
nd_scans_rebased
branch
from
August 14, 2026 02:48
f8ebb3b to
80a5e29
Compare
Contains pure scan-surface helpers
Scheduler.__init__ calls run_scan_jobs() from its per-species restart loop,
and run_scan_jobs dereferences self.pipe_planner via try_pipe_rotor_scans_1d().
The planner was constructed after that loop, so restarting a project with
pending 1D rotor scans raised:
AttributeError: 'Scheduler' object has no attribute 'pipe_planner'
Construction now happens before the restart loop. Both PipeCoordinator and
PipePlanner only store references in __init__, so early construction is safe.
This is a latent bug on main (main:464/487/511 call run_scan_jobs; main:521
assigns pipe_planner); it was surfaced by the ND scan functional tests, which
are the first tests to exercise that construction path.
alongd
force-pushed
the
nd_scans_rebased
branch
from
August 14, 2026 12:58
80a5e29 to
9bf5748
Compare
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Summary
This PR supersedes/complements #855. It is #855's four commits (
Added the ND Scan module,Added directed scan to xTB job adapter,Added ND scan functionalities to plotter,Adaptations to Scheduler) rebased onto currentmain(263 commits of drift since #855 was opened), plus two additional fixes:finalize_directed_scan_results(see review comment on Refactor ND scan subsystem with adaptive sparse 2D sampling, surface validation, and coupling classification #855 for details).pipe_plannerinitialization-order bug inScheduler.__init__.#855 should not be force-pushed or rebased in place — its branch (
nd_scans) is currently checked out in a live, long-running working session with uncommitted local patches, and rewriting it there would destroy that work. This PR exists so the rebased/fixed history can be reviewed and landed without touchingnd_scans.Detailed review findings (conflict-resolution notes, two latent bugs found on
main, the finalization-crash fix, and several design questions worth discussing) are posted as a comment on #855.Closes/relates to #855.
Test plan