kfir4444

Attempting to explore isomer that is not found in product channels.

5

### Bug Description When trying to produce a model for a system, an explored isomer is not found in the products channel. This issue persist, even with different parameters, such...

Small atom mapping debugging

1

Two small fixes for the atom mapping module.

**Describe the bug** When parsing frequencies from Molpro's output, if the output has imaginary frequencies (as in the example output), then the function returns them as non-negative. example: ```python >>>...

Could not determine reaction family for reaction C3H6-2 + O <=> C3H6O

1

**Describe the bug** A reaction family could not be found for the reaction C3H6-2 + O C3H6O. **How to reproduce** ```python from arc.rmgdb import make_rmg_database_object, load_families_only from arc.reaction import ARCReaction...

**Describe the bug** ARCSpecies does not show atom labels for the mol object if it was generated from a `species_dict` **How to reproduce** ```python >>> from arc.species import ARCSpecies >>>...

Psi4 adapter

15

A functioning Psi4 adapter.

**Describe the bug** When running directed rotor jobs with the brute force (opt & sp) keywords, arc submits all jobs at once, and not checking convergence. This leads to issues...

**Describe the bug** while performing 1D scans on a list of species from the RMGDB, I encountered an error: ```python Traceback (most recent call last): File f"{arc_path}/ARC.py", line 69, in...

**Describe the bug** ARCReaction could not be generated for a reaction from the RMGDB. **How to reproduce** ```python db = make_rmg_database_object() load_families_only(db, "all") reaction_families = ["Birad_R_Recombination"] rxn = [ARCReaction(rmg_reaction=rxn.item) for...

Stable functional test

2

**Is your feature request related to a problem? Please describe.** The CI fails sometimes due to an error related to reading yaml files in the kinetic tests, regarding the conformers...