Rollout plan: phases 6 and 7, the orca.ini fix and the timing records#

Status: PLAN, written 2026-10-05 at Paul’s ask (“fully update all installations here, and on ChemAI, MolSSI10, ARC and the Mac mini”). To be executed once seamm-exec and orca-step 2026.10.5.2 and seamm-manager 2026.10.5.1 are on PyPI (all four released 2026-10-05: seamm_exec PR #46, orca_step PR #46, seamm_manager PR #32, xnn_step PR #7). The record of what was actually done goes below the plan, as NOTES_rollout_2026-10-04.rst did for the last one.

What this rollout carries#

  1. Phase 6 (bundling of a step’s tasks and parallel loops; opt-in) and phase 7 (the TaskServer queue; opt-in): the 2026.10.5 releases. No configuration change is needed, since both are off by default.

  2. The orca.ini fix (seamm-exec and orca-step 2026.10.5.2): a sub-step’s run_task took the root from the sub-step’s empty global_options, so <root>/orca.ini was never read and ORCA came from the PATH. On ChemAI and MolSSI10 /usr/bin/orca is the Debian screen reader; TinkerCliffs has no ORCA on the PATH. Every ORCA job run through a sub-step on a cluster is broken until this is deployed. No ChemAI job since the 2026-10-04 rollout used the ORCA step, so production has not hit it yet.

  3. The timing records (same releases, campaign 2026-10-05): every ORCA run appends a row to ~/.seamm.d/timing/orca.csv with the machine class. The clusters are where the useful rows come from.

  4. seamm-manager 2026.10.5.1 (and 2026.10.5): a plug-in installer leaves alone a conda environment it did not make, now read from conda’s own history rather than SEAMM’s marker records alone (#28, #31); a plug-in whose code needs PyTorch installs the build for the machine’s NVIDIA driver and checks it (#31); update runs no installer for a refused package (#29); a service stopped on purpose stays stopped (#26).

  5. xnn-step 2026.10.5: its installer uses that torch path, and torch is out of seamm-xnn.yml. This is what lets the xnn-step hold on the clusters be lifted. It requires Python 3.12 or later (seamm-manager 2026.10.5.1 has no 3.11 release); every seamm-manager venv is 3.12, but check each site’s <root>/venv/bin/python --version before its update.

Versions#

Latest on PyPI, 2026-10-05, and what each site has (the Macs read today; the clusters from the 2026-10-04 and phase 5 rollout records – re-read them at execution and fill in the table).

Package

Target

~/SEAMM (Mac)

~/SEAMM_DEV

Mac mini

ChemAI

TinkerCliffs

seamm-manager (tool)

2026.10.5.1

2026.10.2.3

2026.10.5

2026.10.2.3

2026.10.2.3

2026.10.2.3

seamm

2026.10.5

2026.10.2.2

2026.10.5

2026.10.2.2

2026.10.4

2026.10.4

molsystem

2026.10.5

2026.9.25

2026.10.5

2026.9.25

2026.10.4

2026.10.4

seamm-exec

2026.10.5.2

2026.10.2.1

2026.10.5.1

2026.10.2.1

2026.10.4.1

2026.10.4.1

seamm-scheduler

2026.10.5

2026.10.2

2026.10.5

2026.10.2

2026.10.4

2026.10.4

seamm-jobserver

2026.10.5

2026.10.2

2026.10.5

2026.10.2

2026.10.4

2026.10.4

seamm-webui (own venv)

2026.10.5

–

(phase7-webui)

–

2026.10.3

(none)

orca-step

2026.10.5.2

2026.10.1

2026.10.5.1

2026.9.29

2026.10.3.2

2026.10.3.2

mopac-step

2026.10.5

2026.10.1

2026.10.5

2026.7.27

2026.10.3.2

2026.10.3.2

loop-step

2026.10.5

2026.9.18

2026.10.5

2026.9.18

2026.10.4

2026.10.4

read-structure-step

2026.10.5

2026.9.18.1

2026.10.5

2026.9.18.1

2026.10.4.1

2026.10.4.1

table-step

2026.10.5

2026.9.30

2026.10.5

2025.6.1

2026.10.3

2026.10.3

geometry-analysis-step

2026.10.5

2026.3.1

2026.10.5

2026.3.1

2026.10.3.1

2026.10.3.1

forcefield-step

2026.10.4

2026.9.27

2026.10.4

2026.9.27

2026.10.4

2026.10.4

properties-step

2026.10.5

(not installed)

?

(not installed)

(not installed)

(not installed)

lammps-step

2026.10.5

2026.10.1

2026.10.5

2026.9.25

2026.10.3 (HOLD, below)

(not installed)

xnn-step

2026.10.5

2026.9.28

(not installed)

2026.9.28

2026.9.28 (HOLD, below)

2026.10.2

mbe-step / seamm-mbe

2026.10.5 / 2026.10.5.1

–

?

–

2026.10.4 / 2026.10.3.1

2026.10.4 / 2026.10.3.1

MolSSI10 is not in the table: it was rebuilt on 2026-10-03 for OpenPBS (jobserver, scheduler, webui 2026.10.3) and is test-only; read its versions at execution. Its orca.ini has no code and ORCA is probably not installed there, so no ORCA test on MolSSI10.

The explicit package list#

Never --all on ChemAI or TinkerCliffs. The list, on every site where the package is installed (update only upgrades what is installed):

seamm-manager update --latest \
    seamm molsystem seamm-exec seamm-jobserver \
    orca-step mopac-step loop-step read-structure-step table-step \
    geometry-analysis-step forcefield-step

plus, where present, seamm-webui (its own venv), properties-step, mbe-step and seamm-mbe (if the manager still refuses the last two as “not a SEAMM package”, install them in place afterwards as on 2026-10-04: uv pip install mbe-step==2026.10.5 seamm-mbe==2026.10.5.1 into the new venv). seamm-scheduler is not in the package list and comes in through seamm-exec’s requirement; check it lands at 2026.10.5. --dry-run first on every site, and read the dry run for anything not on the list.

Held back in this round, on every cluster: xnn-step and lammps-step. Their installers apply seamm-xnn.yml/seamm-lammps.yml to the environment xnn.ini/lammps.ini names, which on ChemAI (seamm-lammps, shared with Sina) and TinkerCliffs (seamm-lammps-xnndev) is hand-built. seamm-manager 2026.10.5.1 leaves such an environment alone, deciding from conda’s history that SEAMM did not create it (#31; the 2026.10.5 rule keyed on SEAMM’s seamm-*.sha256 records alone, which the TinkerCliffs environment acquired in the 2026-10-04 incident, so it looked SEAMM-made). The rule has been tested against real histories on the Mac, not yet on a live cluster environment.

So: this round updates the list above with the two steps excluded; a separate, deliberate step afterwards – with seamm-manager 2026.10.5.1 as the tool and xnn-step 2026.10.5 on PyPI – lifts the hold on one site, TinkerCliffs first, where the environment is not shared with another user: conda list --explicit and pip freeze of the MLFF environment before, update --latest xnn-step, the same after, and the diff must be empty (the installer should print that the environment “was not created by SEAMM, so it is left as it is”). Only then does ChemAI follow. On the Macs the two steps update freely: their seamm-xnn/seamm-lammps environments are SEAMM’s own, and the Mac’s seamm-xnn gets torch chosen for it (PyPI’s wheel, with MPS).

Order of sites, and why#

  1. ~/SEAMM (this Mac). Lowest stakes, exercises the manager-tool upgrade and the migrate path (this venv is on 2026-10-03). Also the first place the ORCA timing rows appear.

  2. ~/SEAMM_DEV. Already at phase 7 (venvs/2026-10-05T14-26-50, rebuilt from PyPI 2026-10-05 with no editable installs, manager 2026.10.5), so only seamm-exec and orca-step move. Its phase-7 soak configuration was removed the same day ([local] back to type = local, the soak copy kept as PaulVT.local.ini.phase7-soak; taskserver/ and the test venvs deleted), so there is no configuration to preserve. Resuming a TaskServer soak on an everyday installation (NOTES_phase8 item 11) is a separate decision for Paul.

  3. Mac mini (paul.local, ``ssh macmini``). Furthest behind of the Macs (mopac-step 2026.7.27, table-step 2025.6.1); a real update of a whole installation before the clusters. Non-login zsh there needs PATH=$HOME/.local/bin:$PATH. ~/phase7_test (a private venv and queue) is the phase-7 validation leftover; it is not ~/SEAMM and is untouched by this rollout – its removal is on the phase 8 cleanup list.

  4. MolSSI10. Test-only, OpenPBS; proves the list on a Debian box with no services to protect. No ORCA there, so the MOPAC table flowchart only.

  5. TinkerCliffs (/projects/seamm/SEAMM, no services). Check that no running job uses the venv (each job’s command; the ORCA/VASP farm scripts under /projects/seamm/psaxe do not). The manager’s closing scan over the NFS jobs took about 15 minutes last time. No dashboard runs there, so the job-array/dashboard restart rule does not apply.

  6. ChemAI, last, on Paul’s explicit ask for this list (hands-off rule). Nothing in SLURM for seamm, nothing submitted or running in the datastore; stop the JobServer and web UI, update, start them (services start jobserver then the web UI; with manager 2026.10.5 the update should restart only what was running – verify, since #26 is new). Since ChemAI’s ARC queues submit to TinkerCliffs’ venv, TinkerCliffs goes first so that both ends run the same seamm-exec/scheduler when the first job crosses.

Per-site checklist#

Before:

  • grep conda-environment <root>/*.ini – know which code environments exist and which are hand-built.

  • No job uses the venv; services stopped between jobs where there are services.

  • Record readlink <root>/venv (the rollback) and the versions (the table).

  • <root>/venv/bin/python --version is 3.12 or later (xnn-step 2026.10.5 needs it).

Do:

  • Right after a release, uv may still see the old versions even with --refresh: it reads the JSON form of PyPI’s simple index (Accept: application/vnd.pypi.simple.v1+json), which PyPI’s CDN caches separately from the HTML page. Before an install that needs a new version, check that form shows it:

    curl -s -H 'Accept: application/vnd.pypi.simple.v1+json' \
    https://pypi.org/simple/seamm-manager/ | grep -o '2026\.10\.5\.1' | head -1

  • uv tool install --force --python 3.12 seamm-manager==2026.10.5.1 (the tool, not the venv).

  • seamm-manager update --latest --dry-run <list>; read it.

  • seamm-manager update --latest <list> (+ seamm-webui where it has one).

  • uv pip check in the new venv.

  • Start services where they were running; confirm the queues list (ChemAI: 16).

Verify:

  • seamm-flowchart steps lists ORCA and MBE where expected.

  • The MOPAC table flowchart (job 5165’s; three molecules from SMILES) on each site’s own queue, as on 2026-10-04 and 2026-10-05; results identical to jobs 5167/5168 (molsystem’s fixed RDKit seed).

  • An ORCA flowchart with a sub-step (Energy or Optimization of water, def2-SVP) on ChemAI’s ChemAI queue and on tinkercliffs_debug: this is the proof that orca.ini is read (code is /home/software/orca_6_1_1_avx2/orca on ChemAI, /apps/common/software/ORCA/6.1.1-gompi-2023b-avx2/bin/orca on TinkerCliffs, both with library-path). The step’s output says “Ran ORCA directly in …” or “in node-local scratch …”; orca.out must be ORCA’s, not the screen reader’s.

  • ~/.seamm.d/timing/orca.csv on the Mac, ChemAI and TinkerCliffs has a row from that job whose machine column is sensible (e.g. tinkercliffs:normal_q:AMD EPYC 7702 64-Core Processor). If a cluster’s environment lacks SLURM_CLUSTER_NAME, the key degrades to partition and CPU model – note it here, since the fit keys on it.

  • ChemAI only: the held xnn-step 2026.9.28 and lammps-step carried over unchanged, and the seamm-lammps environment’s conda-meta/history is unchanged (last written 2026-09-19).

Rollback: switch <root>/venv back to the recorded venvs/<stamp> (the manager’s environment commands); the old venv is kept.

Risks#

  • A code installer touching a hand-built environment – covered by the hold and the sha256-record check above; the only risk of this rollout that has bitten before (2026-09-27, 2026-10-04).

  • Updating a venv in use – the build-beside-and-switch mechanism refuses the switch while processes started through <root>/venv run; still check first.

  • ChemAI ↔ TinkerCliffs skew – avoided by order (TinkerCliffs first) and by doing both the same day; otherwise max_resubmits on ChemAI’s ARC queues would need attention.

  • The dry run is the control: anything in it that is not on the list is a reason to stop and look, not to proceed.

Record of execution#

Change of approach (Paul, 2026-10-05, mid-rollout): the explicit list was the workaround for the installer hazard that seamm-manager 2026.10.5.1 and xnn-step 2026.10.5 remove, so after the first two Macs the rollout switched to the plain update --latest --all, to see the new installer behave on a real hand-built environment. The Macs’ environments are SEAMM’s own, so the list made no difference there.

2026-10-05, this Mac (~/SEAMM)

seamm-manager tool 2026.10.2.3 -> 2026.10.5.1. update --latest --force <list> (the --force for the link-started MCP servers, Paul’s standing call; no jobs running; JobServer and web UI running, restarted by the update). New venvs/2026-10-05T18-33-32, rollback venvs/2026-10-03T06-19-42. seamm 2026.10.5, molsystem 2026.10.5, seamm-exec 2026.10.5.2, orca-step 2026.10.5.2, mopac/loop/read-structure/ table/geometry-analysis/lammps/xnn-step 2026.10.5, forcefield-step 2026.10.4, seamm-webui 2026.10.5; uv pip check clean. Installers: seamm-xnn got openssl 3.6.4 -> 3.6.5 (conda) and xnns 0.4.0 -> 0.7.0 (xnns>=0.4.0); torch 2.14.0 left alone; seamm-lammps unchanged. import torch, xnn, mdi OK, MPS available. Test: water ORCA Energy (B3LYP/def2-SVP via a Model Chemistry step) with run_flowchart: “Ran ORCA directly in the job directory”, E = -76.31877069 Eh; first row in ~/.seamm.d/timing/orca.csv, machine Apple M3 Pro, wall 2.5 s, nbf 24, 11 SCF cycles.

2026-10-05, ~/SEAMM_DEV

--development update --latest seamm-exec orca-step: new venvs/2026-10-05T18-39-35 (rollback 2026-10-05T14-26-50), both at 2026.10.5.2; then --development update --latest --all: no further venv change, every code installer ran, seamm-webui 2026.10.3 -> 2026.10.5. Same ORCA test OK; second orca.csv row.

2026-10-05, Mac mini (paul.local)

Tool -> 2026.10.5.1; update --latest <list> (no link-started processes, no jobs). New venvs/2026-10-05T18-41-48 (rollback 2026-10-03T06-27-01); versions as on the Mac; seamm-webui 2026.8.13.1 -> 2026.10.5; uv pip check clean; services running. Both seamm-xnn and seamm-lammps there were created by SEAMM (history env create --file .../seamm-*.yml).

ChemAI (user seamm), pre-checks 2026-10-05

venvs/2026-10-04T15-37-21, Python 3.12.14, tool 2026.10.2.3; no SLURM jobs, no running flowcharts; JobServer and web UI running. xnn.ini AND lammps.ini name seamm-lammps-xnn060, created by conda create --clone seamm-lammps – not SEAMM-made, no seamm-*.sha256 records; torch 2.13.0+cu126, xnns 0.6.0, e3nn 0.4.4, vesin-torch 0.6.1. Driver CUDA 12.2 (-> cu128 if torch were missing; it is present and must be left alone). Snapshots in ~seamm/rollout-snap/ (conda explicit + pip freeze of seamm-lammps-xnn060 and seamm-lammps, venv versions). The --all update itself was not run by the Claude session (its permission rules refused a change to the production machine); Paul ran it.

2026-10-05, ChemAI, update --latest --all (Paul, from his terminal)

Tool -> 2026.10.5.1. New venvs/2026-10-05T19-00-48, rollback 2026-10-04T15-37-21; it took longer than expected (the twelve code installers each probe their environment). Changed: seamm 2026.10.5, molsystem 2026.10.5, seamm-exec 2026.10.5.2, orca-step 2026.10.5.2, mopac/loop/read-structure/table/geometry-analysis/lammps/mbe-step 2026.10.5, xnn-step 2026.9.28 -> 2026.10.5 (the hold lifted), seamm-manager in the venv 2026.10.5.1; strain-step 2026.10.5 appeared (a new requirement). uv pip check clean. JobServer and web UI restarted (systemd user units). The hand-built ``seamm-lammps-xnn060`` is byte-for-byte unchanged (conda explicit list and pip freeze identical before and after; torch 2.13.0+cu126 still sees the GPU; import torch, xnn, mdi OK), as is seamm-lammps: the history-based ownership rule (#31) held on the first real case. Test: the water ORCA Energy flowchart run as seamm with run_flowchart: “Ran ORCA directly in the job directory”, E = -76.31877069 Eh (identical to the Macs), so orca.ini is read and the Debian screen reader is no longer picked up. orca.csv row: machine AMD EPYC 7763 64-Core Processor (no cluster/partition: the test ran outside SLURM; a job through the ChemAI queue will carry them), wall 5.4 s.

2026-10-06, TinkerCliffs (/projects/seamm/SEAMM), update --latest --all

Paul’s ask (“include the mbe packages”); run by the Claude session over ssh (this one was not refused). Tool -> 2026.10.5.1. New venvs/2026-10-06T06-46-45, rollback 2026-10-04T15-23-39; about 40 minutes, most of it the format-2.0 flowchart scan over the NFS jobs (see below) and the thirteen code installers. seamm 2026.10.5, molsystem 2026.10.6, seamm-exec 2026.10.5.2, orca-step 2026.10.5.2, mopac/lammps/ xnn-step 2026.10.5 (xnn-step 2026.10.2 -> 2026.10.5), mbe-step 2026.10.6 and seamm-mbe 2026.10.6 (now in the package list, so --all took them), strain-step 2026.10.5, vasp-step 2026.10.3.1 (unchanged); uv pip check clean; no services there. Both xnn.ini and lammps.ini name seamm-lammps-xnn060 (a clone, like ChemAI’s); it and seamm-lammps-xnndev (the clone with the stale seamm-*.sha256 records from 2026-10-04) are byte-for-byte unchanged: the history rule held on both. ORCA test: on the login node the real ORCA started (so orca.ini is read) but was too slow to finish water in 10 minutes; repeated on a compute node through srun -p normal_q -n 1 -c 2: “Ran ORCA in node-local scratch (/localscratch/7869980/…)”, E = -76.31877069 Eh (identical to the Macs and ChemAI), wall 4.8 s; orca.csv row with machine tinkercliffs:normal_q:AMD EPYC 7702 64-Core Processor – the full key, since the run was inside a SLURM allocation.

2026-10-06, MolSSI10 (test-only, OpenPBS), update --latest --all

Tool -> 2026.10.5.1. New venvs/2026-10-06T07-22-19, rollback 2026-10-03T17-50-02; no PBS jobs, JobServer and web UI restarted by the update. seamm 2026.10.5, molsystem 2026.10.6.1, seamm-exec 2026.10.5.2, seamm-scheduler/jobserver 2026.10.5, orca-step 2026.10.5.2, mopac/lammps/ xnn/loop/table/read-structure/geometry-analysis/strain-step 2026.10.5, forcefield-step 2026.10.4, seamm-webui 2026.10.5; uv pip check clean. Its code environments are SEAMM-made (conda-env create --file .../seamm-*.yml): seamm-xnn got xnns 0.4.0 -> 0.7.0 and the openssl patch, torch 2.14.0 left alone (no GPU there); seamm-lammps unchanged. Test: a MOPAC water Energy flowchart with run_flowchart finished (no ORCA on MolSSI10).

Rollout complete 2026-10-06: all six installations on the 2026.10.5.x releases, the xnn-step hold lifted everywhere, every hand-built MLFF environment untouched, ORCA read from orca.ini on ChemAI and TinkerCliffs, and orca.csv rows from the Mac, ChemAI and TinkerCliffs.

The format-2.0 flowchart scan: update scanned every job’s flowchart on every run (about 15 minutes on TinkerCliffs’ NFS). seamm-manager 2026.10.6 (dev) records a clean scan in <root>/installation.ini and skips it afterwards; flowcharts status always scans and refreshes the record.

Second round, 2026-10-06: the 2026.10.6 releases#

Paul’s ask, once seamm-exec, seamm-manager and the six code steps were on PyPI (the item-13 timing records and the scan-once fix). Tool seamm-manager==2026.10.6 then update --latest --all everywhere; the installer behaviour on the hand-built environments having been proven the day before, no snapshots this time. --all also brought in what the first round’s explicit list had skipped (strain-step, energy/dimer-builder/ normal-mode-sampling steps, molsystem 2026.10.6.1).

Site

new venv

rollback

notes

Mac ~/SEAMM

2026-10-06T10-39-42

2026-10-05T18-33-32

MOPAC test: old 62 MB mopac.csv set aside, new schema row

~/SEAMM_DEV

2026-10-06T10-42-14

2026-10-05T18-39-35

MolSSI10

2026-10-06T10-44-04

2026-10-06T07-22-19

flowchart record written

ChemAI

2026-10-06T10-45-12

2026-10-05T19-00-48

job 5175 was running (below)

Mac mini

2026-10-06T10-49-50

2026-10-05T18-41-48

reachable from work after all

TinkerCliffs

2026-10-06T10-46-31

2026-10-06T06-46-45

EC pilot was running (below)

uv pip check clean and services running on every site; every site’s installation.ini now has [flowcharts] format = 3.0, so the next update skips the scan.

ChemAI, a lapse: the update ran while job 5175 (seamm-5175, 37 min in) was running. The versioned switch left its venv (2026-10-05T19-00-48) in place and the job continued on it; the restarted JobServer reattached (“previous jobs: 2”). No harm, by design – but the rule is to wait for running jobs, and the pre-check should gate the update, not just print.

TinkerCliffs, a second lapse of the same kind: the switch at 10:46 happened while the MBE session’s EC pilot (job 7870006, started 07:21, with 18 bundle jobs) was running from the main venv; the login-node check cannot see compute-node evaluators, and the pre-check only counted my own SLURM jobs without gating. Checked afterwards: the evaluator runs from the real path venvs/2026-10-06T06-46-45 and writes that same real path into every bundle’s run.sh (exec .../venvs/2026-10-06T06-46-45/bin/python -m seamm_exec.task_worker), so the whole job stays on one version; no bundle failed. The versioned-venv design covered it, but the rule for a cluster is: ask the sessions with running evaluators (mbe) before switching, or wait. installation.ini has the flowchart record; uv pip check clean.

Rounds 3–4, 2026-10-06: the 2026.10.6.1 and 2026.10.6.2 releases#

Two further rounds the same afternoon, driven by the installer downgrade (seamm-manager 2026.10.6.1: version floors, a refused switch exits 1), the ORCA NoCOSX batched-gradient guard (orca-step 2026.10.6.2), the fail-fast MBE step (mbe-step 2026.10.6.2), the JobServer reattach KeyError fix (seamm-jobserver 2026.10.6) and seamm-exec 2026.10.6.2. Tool seamm-manager==2026.10.6.1 then update --latest --all.

Site

round 3 venv

round 4 venv

notes

Mac ~/SEAMM

2026-10-06T14-02-59

2026-10-06T17-27-42

stray 14-34-47 (the downgrade) to prune

~/SEAMM_DEV

2026-10-06T14-05-28

2026-10-06T17-31-58

MolSSI10

2026-10-06T14-07-30

2026-10-06T17-37-54

Mac mini

2026-10-06T14-08-37

2026-10-06T17-43-34

ChemAI

2026-10-06T14-10-28

2026-10-06T17-37-31

JobServer crash-loop (below)

TinkerCliffs

(skipped)

2026-10-06T20-05-52

gated on science’s jobs (below)

ChemAI, 14:11–14:25: the restarted JobServer (2026.10.5) crash-looped on reattach: jobs that had finished while it was down have no slurm_job_id in the reattach record and the lookup raised KeyError. One-line fix with the worker session, released as seamm-jobserver 2026.10.6 and rolled out in round 4.

TinkerCliffs, the rule applied this time: round 3 was skipped and round 4 held until the gate was met. The science session’s six label jobs (ChemAI 5213/5217/5220–5223 = SLURM 7874435/39/44/48/49/50) finished at 20:03 EDT; the MBE session had agreed the switch could happen under its EC pilot (7870006, with bundle 7876699), because the evaluator and every bundle’s run.sh pin the real path venvs/2026-10-06T06-46-45 (do not prune it until 7870006 has finished). Update 20:05–20:25 EDT, rc=0, /projects/seamm/SEAMM/venv -> venvs/2026-10-06T20-05-52; also picked up strain-step 2026.10.6 and supercell-step 2026.10.6. uv pip check clean; no services on TinkerCliffs; the flowchart record meant no scan. Science told to release its held ion-shell relabels; MBE told the switch had happened.

Round 5, 2026-10-07: seamm-exec 2026.10.7.1, orca-step and mopac-step 2026.10.7#

The MOPAC batch-task fix (2026.10.7 passed task= to a provider that did not take it), the per-step timing benchmark (TIMING_BENCHMARK) and the cost-model guards. update --latest --all on every site, services restarted afterwards so they run from the new venv; --all also took vasp-step 2026.10.7, mbe-step 2026.10.7 and seamm-mbe 2026.10.6.1 where they were behind. Gates: no SEAMM job running anywhere except TinkerCliffs, where the FEC pilot (7881654), its VASP bundle and the seed benchmark (7882747) all run from pinned real paths.

Site

new venv

notes

TinkerCliffs

2026-10-07T09-47-55

no services

Mac mini

2026-10-07T09-50-39

manager not on the ssh PATH: use ~/.local/bin

Mac ~/SEAMM

2026-10-07T09-52-30

switch refused (link-started services) -> --force + restart

~/SEAMM_DEV

2026-10-07T09-52-42

MolSSI10

2026-10-07T09-54-50

ChemAI

2026-10-07T09-56-12

switched without refusal (services on real paths since round 4); restarted, no tracebacks