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refactor(ase): consume external abacuslite plugin - #8175
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QuantumMisaka wants to merge 17 commits into
Open
QuantumMisaka wants to merge 17 commits into
QuantumMisaka wants to merge 17 commits into
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State the abacus.socket.properties.v1 schema, additive/breaking-change rule and the abacuslite adapter contract link in the ASE socket documentation.
QuantumMisaka
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kirk0830 and
mohanchen
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kirk0830
October 18, 2026 16:54
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Static review of 6b37c6b1c5e168540540f11f80974298cc64ff42. Two nonblocking follow-ups below. No builds or runtime tests were run, and CI was not independently verified.
The retained paragraph claimed that starting MD from Python is unsupported, but the engine harness now requires native_md.py (engine runs its own MD, plugin reads the trajectory) alongside the ASE-driven Langevin case. State both validated paths and keep calculation types outside the plugin surface out of scope.
capture() only signalled the isolated group on timeout. When a case exited nonzero while a descendant stayed in the group, the runner returned and later cases could start beside the leftover. Check the group after any exit, escalate SIGTERM to SIGKILL, and reap it. Add a regression where the leader exits nonzero before a SIGTERM-ignoring child.
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Reminder
AGENTS.mdanddocs/developers_guide/agent_governance.md.source/changes.interfaces/ASE_interface/,source/source_relax/socket_*, or the socket metadata schema, I linked the abacuslite counterpart and updated the compatibility contract.Linked Issue
Fix #8165. This PR implements the fully external direction agreed in that issue. LTS workflow adoption will be tracked in a separate follow-up.
ABACUS-side counterpart: QuantumMisaka/abacuslite#5.
Unit Tests and/or Case Tests for my changes
cd interfaces/ASE_interface/tests && conda run -n atst-dev python -m unittest test_external_provenance test_harness_facts test_native_md_fixture test_portable_runner -vconda run -n atst-dev python -m py_compile interfaces/ASE_interface/tests/*.pyconda run -n atst-dev python -c "import yaml; yaml.safe_load(open('.github/workflows/ase_plugin_test.yml'))"git diff --checkabacuslite1.1.0; Python compilation, workflow YAML parsing and diff checks passed. The newSocketDriverTest.PropertiesMetadataDeclaresVersionedSchemacovers the v1 schema string.interfaces/ASE_interface/README.mdrelative link as a Sphinx cross-reference. The link now targets the GitHub tree, and no relative.mdtarget remains inase.md.Atomic Simulation Environment (ASE) Interface Test / abacuslite externaljob passed on run 39146599381, including SCF, ASE relax/MD, native MD, band, magnetic and socket checks. Both Read the Docs builds also passed after the link fix.What's changed?
interfaces/ASE_interface/abacuslitepackage, itspyproject.toml, examples and internal developer guide. The plugin is now fully external; it is neither vendored nor a git submodule, so source archives remain complete.interfaces/ASE_interface/testsas the engine-owned compatibility harness. It imports the installedabacuslitedistribution, verifies provenance and wheel/runtime identity, and runs SCF, ASE relax/MD, native MD, band, magnetic and socket checks.abacuslite==1.1.0wheel (SHA256 pinned) or a reviewed candidate ref, builds ABACUS, and runs every required case. A weekly schedule supplements PR checks.abacus.socket.properties.v1comprehensively: additive fields stay in v1; a breaking change needs a new schema version and a transition in both ABACUS and abacuslite. AddkPropertiesSchemaand an engine-side contract test.Governance Notes
docs/advanced/interface/ase.md,interfaces/ASE_interface/README.mdandinterfaces/READMEupdated. No INPUT parameter metadata or generated documentation changes.source/source_relax/socket_utils.{h,cpp}only moves the existing schema literal intokPropertiesSchema; wire values and numerical behavior are unchanged. No ESolver, HSolver, ElecState, Hamilt, Operator or Psi changes.