Alon Grinberg Dana

We should rename submit.py

1

We should rename `submit.py` to, e.g., `arc_submit.py`, see https://github.com/ReactionMechanismGenerator/T3/pull/91 After this change, the docs should be updated and all current users must be notified so they can rename their `.arc/submit.py`.

Only process

1

We'd like ARC to immediately process thermo/kinetics after all relevant jobs have ended. This PR takes us one small step closer to this goal, adding an `only_process` arg to the...

It causes ARC to think each scan job is a directed job. It is unclear what triggered this bug now, will be rewritten in the upcoming changes to ARC Job...

**Describe the bug** Got the following in the log file: ``` Ending job opt_a62406 for HNNO (run time: 0:35:17) Error: Optimization job for HNNO with a fine grid terminated successfully...

I think that `ts_adapters_by_rmg_family` from [adapters/common.py](https://github.com/ReactionMechanismGenerator/ARC/blob/main/arc/job/adapters/common.py#L29) should be relocated to [data](https://github.com/ReactionMechanismGenerator/ARC/tree/main/data) as a YAML file

**Is your feature request related to a problem? Please describe.** When running many species / reactions in ARC, it is often helpful to trace the history of a single species...

Scheduler re-write

5

We'd like to re-write the Scheduler module. Let's use this issue to discuss desired features (some additional opened issues should be merged into this one). We'd like it to be...

Arkane (implemented) Mesmer [MESS](https://github.com/xiaoruiDong/MESS_tutorial)

Add conformer adapters

1

ARC should search [CCCBDB ](https://cccbdb.nist.gov/) to scrap geometries, if available, before generating conformers. Usually, the species on CCCBDB are relatively "small", so this is not so much to improve the...

Running a species defined as: ```yaml species: - label: HNO2 smiles: '[O-][NH+]=O' multiplicity: 1 xyz: | O -1.01386486 -0.68945953 0.00479924 N -0.00259331 0.01680748 0.00034704 O 1.17442937 -0.35117532 -0.02628640 H -0.15797121...