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Fix rmg_env_command dropping PYTHONPATH needed for source-tree RMG-Py CI #2236: Pull request #994 synchronize by alongd
In progress rmg-env-command-pythonpath
rmg-env-command-pythonpath
In progress
Make queue-executed ASE (UMA/fairchem) jobs runnable on a cluster CI #2235: Pull request #985 synchronize by alongd
40m 9s queue-executed-ase-adapter
queue-executed-ase-adapter
40m 9s
Make TS adapter spawning degrade gracefully instead of silently or fatally CI #2234: Pull request #996 synchronize by alongd
42m 50s warn-on-zero-ts-adapters
warn-on-zero-ts-adapters
42m 50s
CREST-based TS conformer search adapter CI #2233: Pull request #921 synchronize by calvinp0
43m 52s crest_adapter_clean
crest_adapter_clean
43m 52s
Make the RMG family set configurable via settings, resolved in get_all_families CI #2232: Pull request #978 synchronize by calvinp0
42m 22s feature_configurable_rmg_family_set
feature_configurable_rmg_family_set
42m 22s
CI CI #2231: Manually run by calvinp0
51m 43s fix_pin_cython_build_toolchain
fix_pin_cython_build_toolchain
51m 43s
CI CI #2230: Manually run by calvinp0
43m 34s fix_change_bond_action_diagnostics
fix_change_bond_action_diagnostics
43m 34s
fix(orca): implement NMD parsing, guard trsh against None CI #2229: Pull request #1026 synchronize by Mia1Gohary
49m 45s orca-nmd-fix
orca-nmd-fix
49m 45s
Make TS adapter spawning degrade gracefully instead of silently or fatally CI #2228: Pull request #996 synchronize by alongd
41m 37s warn-on-zero-ts-adapters
warn-on-zero-ts-adapters
41m 37s
Add a rotor_scan_resolution input key CI #2227: Pull request #1019 synchronize by alongd
44m 13s i002-scanres-input-key
i002-scanres-input-key
44m 13s
CI CI #2226: Scheduled
44m 57s main
main
44m 57s
Make the RMG family set configurable via settings, resolved in get_all_families CI #2225: Pull request #978 synchronize by calvinp0
39m 17s feature_configurable_rmg_family_set
feature_configurable_rmg_family_set
39m 17s
Run the TS E0 check for reactions with a monoatomic participant CI #2224: Pull request #1012 synchronize by calvinp0
39m 58s fix_ts_e0_monoatomic_readiness
fix_ts_e0_monoatomic_readiness
39m 58s
Fix TS guess execution times zeroing on restart, relative energies compounding on re-report, and align the TS guess report CI #2223: Pull request #988 synchronize by calvinp0
42m 18s fix_ts_guess_time_reporting
fix_ts_guess_time_reporting
42m 18s
pipe: carry rotor scan resolution through the task payload CI #2222: Pull request #1027 opened by alongd
40m 50s i002-pipe-rotor
i002-pipe-rotor
40m 50s
perf(reaction): stop generating 3D conformers just to count atoms (59x); allow execute_command to time out CI #2221: Pull request #1003 synchronize by alongd
48m 47s atom-balance-perf
atom-balance-perf
48m 47s
fix(species): coerce and validate ARCSpecies.run_time at the constructor boundary CI #2220: Pull request #1025 synchronize by alongd
45m 48s species-runtime-contract
species-runtime-contract
45m 48s
Add a rotor_scan_resolution input key CI #2219: Pull request #1019 synchronize by alongd
46m 58s i002-scanres-input-key
i002-scanres-input-key
46m 58s
Make TS adapter spawning degrade gracefully instead of silently or fatally CI #2218: Pull request #996 synchronize by alongd
40m 30s warn-on-zero-ts-adapters
warn-on-zero-ts-adapters
40m 30s
Test whether the SCF reference is the ground state, and act on the answer CI #2217: Pull request #1014 synchronize by calvinp0
41m 15s feature_wavefunction_stability_check
feature_wavefunction_stability_check
41m 15s
Add a one-process relaxed rotor scan to the ASE adapter CI #2216: Pull request #1018 synchronize by alongd
41m 22s i002-ase-scan
i002-ase-scan
41m 22s
fix(species): coerce and validate ARCSpecies.run_time at the constructor boundary CI #2215: Pull request #1025 synchronize by alongd
44m 16s species-runtime-contract
species-runtime-contract
44m 16s
Add a rotor_scan_resolution input key CI #2214: Pull request #1019 synchronize by alongd
43m 58s i002-scanres-input-key
i002-scanres-input-key
43m 58s
fix(orca): implement NMD parsing, guard trsh against None CI #2213: Pull request #1026 synchronize by Mia1Gohary
Queued orca-nmd-fix
orca-nmd-fix
Queued
fix(orca): implement NMD parsing, guard trsh against None CI #2212: Pull request #1026 synchronize by Mia1Gohary
3m 21s orca-nmd-fix
orca-nmd-fix
3m 21s