Add sp_composite focal-point/CBS single-point protocols#878

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sp_composite

Commits on May 25, 2026

Relocate Level into its own arc/level/ package
alongd
committed
Add sp_composite data model under arc/level/
alongd
committed
Wire sp_composite end-to-end: main, Scheduler, species, Arkane
alongd
committed
Docs: sp_composite user guide, examples, and parseability tests
alongd
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MRCC route in Molpro
alongd
committed
Drop misleading "ARC ignores user-specified options" warning
alongd
committed
Improve species classification for thermo in processor
alongd
committed
Treat atoms (e.g., H) correctly in the arkane adapter
alongd
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Add zombie-job detection (1hr no-output -> kill + resubmit once)
alongd
committed
Added MRCC support to trsh
alongd
committed
Improve imports in mapping engine
alongd
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Changed molecule error and exception logging into debug
alongd
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filter_real_stderr_lines in arkane adapter
alongd
committed
Changed max barrier for rotor threshold from 40 to 60 kJ/mol
alongd
committed
scheduler: mutate species_list in place when deleting IRC species

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claude
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level: postpone annotation eval so Level can self-reference

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claude
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ssh: postpone annotation eval so SSHClient can self-reference

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postpone annotation eval in classes that self-reference

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claude
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postpone annotation eval where TYPE_CHECKING imports are used at runtime

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claude
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parser: postpone annotation eval to tolerate missing ARCSpecies import

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claude
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revert blanket from __future__ import annotations

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claude
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trsh: reduce Orca cpu cores on repeated DLPNO memory error

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Add sp_composite focal-point/CBS single-point protocols#878

Add sp_composite focal-point/CBS single-point protocols#878
alongd wants to merge 22 commits into
mainfrom
sp_composite

Commits on May 25, 2026

Relocate Level into its own arc/level/ package

Add sp_composite data model under arc/level/

Wire sp_composite end-to-end: main, Scheduler, species, Arkane

Docs: sp_composite user guide, examples, and parseability tests

MRCC route in Molpro

Drop misleading "ARC ignores user-specified options" warning

Improve species classification for thermo in processor

Treat atoms (e.g., H) correctly in the arkane adapter

Add zombie-job detection (1hr no-output -> kill + resubmit once)

Added MRCC support to trsh

Improve imports in mapping engine

Changed molecule error and exception logging into debug

filter_real_stderr_lines in arkane adapter

Changed max barrier for rotor threshold from 40 to 60 kJ/mol

scheduler: mutate species_list in place when deleting IRC species

level: postpone annotation eval so Level can self-reference

ssh: postpone annotation eval so SSHClient can self-reference

postpone annotation eval in classes that self-reference

postpone annotation eval where TYPE_CHECKING imports are used at runtime

parser: postpone annotation eval to tolerate missing ARCSpecies import

revert blanket from future import annotations

trsh: reduce Orca cpu cores on repeated DLPNO memory error