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a63a1fe
Harden remote job lifecycle
calvinp0 May 25, 2026
4ae2bf2
Improve TS adapter troubleshooting
calvinp0 May 25, 2026
ca7ce14
Expand output.yml calculation provenance
calvinp0 May 25, 2026
c4fe12a
Add TCKDB upload package
calvinp0 May 25, 2026
ee0be10
Wire ARC TCKDB upload sweep
calvinp0 May 25, 2026
f31bb29
Merge remote-tracking branch 'origin/main' into tckdb-imp
calvinp0 Jun 16, 2026
ccb2473
Pull Cartesian Hessian through to TCKDB uploads
calvinp0 Jul 3, 2026
3f58df6
Fix TS freq payload: represent the imaginary mode in modes
calvinp0 Jul 3, 2026
aa82723
Fix KeyError on deleted IRC species in save_project_info_file
calvinp0 Jul 8, 2026
b1ae2d7
Guard the _info.yml species loop too; make the regression test RMG-free
calvinp0 Jul 8, 2026
cbe6932
TCKDB: salvage individually-converged species from partial reactions
calvinp0 Jul 12, 2026
3ac593a
TCKDB: map screened-conformer origin_kind to 'derived' (was rejected …
calvinp0 Jul 13, 2026
9acbca2
TCKDB: retry the /readyz readiness probe + log manual re-run on exhau…
calvinp0 Jul 13, 2026
4f8d6b2
TCKDB: standalone transition-state upload adapter (computed_ts mode)
calvinp0 Jul 13, 2026
6aef917
TCKDB: GSM path-search points carry aligned arc-length path_coordinate
calvinp0 Jul 13, 2026
cea70fb
Normalizes TSGuess method sources
calvinp0 Feb 9, 2026
822e8fc
level: preserve args through as_dict round-trip when only one slot is…
calvinp0 Apr 29, 2026
ff7a576
Add a level attribute to TSGuess and populate it in ES-running TS ada…
calvinp0 Jul 3, 2026
08bd07e
Register xtb_gsm + orca_neb for 5 linear-only NO_TS families
calvinp0 Jul 7, 2026
530b9b8
Attribute queue TS guesses to the adapter that produced them; fix ORC…
calvinp0 Jul 8, 2026
c1a579a
Fix xtb_gsm: make ograd wrapper executable so GSM ./ograd runs
calvinp0 Jul 14, 2026
e48b258
Preserve path-search provenance when a geometry-only TS guess wins dedup
calvinp0 Jul 14, 2026
1c65289
TCKDB: capture per-node GSM energies from .xtbout into path_search po…
calvinp0 Jul 14, 2026
f752d2f
processor: stop treating benign RMG log chatter as a thermo-script fa…
calvinp0 Jul 14, 2026
102465f
TCKDB: emit optical_isomers on the bundle statmech block
calvinp0 Jul 14, 2026
1a2c8f2
TCKDB: archive prior payload+sidecar on PayloadWriter re-run
calvinp0 Jul 14, 2026
1901cfc
Parse S**2 spin-contamination diagnostic and emit TCKDB spin_diagnostic
calvinp0 Jul 14, 2026
1484b54
Recover ARC thermo when Arkane's thermo-library save fails (A+A react…
calvinp0 Jul 14, 2026
cbff7ff
Merge remote-tracking branch 'origin/main' into tckdb-imp
calvinp0 Jul 14, 2026
f0cc166
Guard TSGuess clustering against coordinate-less guesses
calvinp0 Jul 14, 2026
5954e5c
Enable AutoTST TS search for the Disproportionation family
calvinp0 Jul 15, 2026
a11a96e
Map reactions in family discovery direction
calvinp0 Jul 15, 2026
fe3161f
Run TS E0 checks for monoatomic participants
calvinp0 Jul 15, 2026
9be72a6
Validate electron-count/multiplicity parity at species init
calvinp0 Jul 15, 2026
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11 changes: 9 additions & 2 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -72,13 +72,20 @@ build/*

*.log
*.xml
# Test fixtures: real ESS log files / XML are tracked under arc/testing/
!arc/testing/**/*.log
!arc/testing/**/*.xml

# AI Agent files
# AI Agent files and folders
AGENTS.md
.claude/*
.vexb/*

ARC.egg-info/*
spec.md

# Other AI things
.agents
ARC.egg*
uv*
*graphify*
*graphify*
28 changes: 27 additions & 1 deletion ARC.py
Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,8 @@

from arc.common import read_yaml_file
from arc.main import ARC
from arc.tckdb.config import TCKDBConfig
from arc.tckdb.sweep import run_upload_sweep


def parse_command_line_arguments(command_line_args=None):
Expand Down Expand Up @@ -59,8 +61,32 @@ def main():
input_dict['verbose'] = input_dict['verbose'] if 'verbose' in input_dict else verbose
if 'project_directory' not in input_dict or not input_dict['project_directory']:
input_dict['project_directory'] = project_directory

tckdb_config = TCKDBConfig.from_dict(input_dict.pop('tckdb', None))

arc_object = ARC(**input_dict)
arc_object.execute()
arc_object.tckdb_config = tckdb_config
if tckdb_config is not None:
print(f'TCKDB integration enabled: {tckdb_config.base_url}')

# Persistent SSH pool lives for the duration of the run; close it
# explicitly on every exit path (success, error, ctrl-C) so we don't
# leave paramiko Transports orphaned. Lazily instantiated on first
# remote-queue job, so this is a no-op for fully-local runs.
try:
arc_object.execute()

if tckdb_config is not None:
from arc.tckdb.adapter import TCKDBAdapter
adapter = TCKDBAdapter(tckdb_config, project_directory=arc_object.project_directory)
run_upload_sweep(
adapter=adapter,
project_directory=arc_object.project_directory,
tckdb_config=tckdb_config,
)
finally:
from arc.job.ssh_pool import reset_default_pool
reset_default_pool()


if __name__ == '__main__':
Expand Down
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