CREST Adapter#807

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calvinp0 wants to merge 97 commits into

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Commits on Feb 12, 2026

Commits on Apr 5, 2026

Commits on Apr 7, 2026

Handle existing pipe directories on fresh start

calvinp0
and
claude
committed
Handle existing pipe directories on fresh start

calvinp0
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claude
committed
Add FAILED_ESS task state and document pipe task lifecycle

calvinp0
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claude
committed
Fix premature 'all conformer jobs terminated' when others still running

calvinp0
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claude
committed
Move pipe directories from runs/ into calcs/ with auto-indexing

calvinp0
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claude
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Document pipe directory structure in advanced.rst

calvinp0
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claude
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Write task_summary.txt on pipe run completion

calvinp0
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claude
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Write task_summary.txt on pipe run completion

calvinp0
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claude
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Add tests for pipe directory restructure, ESS error classification, and ejection

calvinp0
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claude
committed
Add tests for pipe directory restructure, ESS error classification, and routing

calvinp0
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claude
committed
Fix premature check_all_done when species has active pipe run

calvinp0
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claude
committed
Fix unused variable in pipe_state_test
calvinp0
committed

Commits on Apr 8, 2026

Commits on Apr 9, 2026

Commits on Apr 10, 2026

Commits on Apr 11, 2026

Fix switch_ts to reset state & clean up IRC when switching TS guesses
calvinp0
committed

Commits on Apr 14, 2026

Commits on Apr 15, 2026

Fix switch_ts resetting rotors convergence flag and stale rotors_dict
calvinp0
committed

Commits on Apr 18, 2026

Commits on Apr 20, 2026

Commits on Apr 22, 2026

perceive: represent inter-fragment contacts in transition states as reaction bonds
calvinp0
committed

Commits on Apr 29, 2026

Commits on May 3, 2026