ARC

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Now we can identify for each ARC reaction all possible pathways between the reactants and products according to reaction families supported by RMG. Also added dummy ARC families (w/o kinetics)...

alongd

Report energy in `conformers_before_optimization.txt`

2

The previous `conformers_before_optimization.txt` doesn't include energy information for the conformer before the optimization, so the updated one will include this.

JintaoWu98

How to use ARC only on PC without clustering software?

4

As I'm not from a computer science background, I find there's a certain threshold in my understanding of server installation and software scheduling. I'd like to ask about the settings...

OJ-0908

Define `conformer_sp_level`

1

1. We can now calculate the sp value after the `conformer` job by defining the level of theory in `conformer_sp_level`. 2. All the conformer `xyzs` from the `conformer` job will...

JintaoWu98

Increasing opt maxcycles for fine opt

2

Commonly, our fine opt fails due to number of steps exceeded. Whilst we may troubleshoot this after an initial failure, I believe it is best to set the maxcycles at...

calvinp0

Added a feature that allows not to trsh rotors

1

1D rotor scans for large systems fail too often. In some applications we'd like to compute rotors, but if they fail that means that more sophisticated methods should be applied....

alongd

Don't gen xyz when checking if a species is monoatomic

1

To avoid inf. recursions (is_monoatomic → get_xyz → get_cheap_conformer → is_monoatomic), don't generate a cheap xyz when checking if a species is monoatomic

alongd

will be used for functional tests of ARC and T3 Tests added

alongd

Fix the normal mode displacement TS check

2

The normal model displacement check was fixed, a new module for this check was added. Tests added, though more thorough testing for the overall functionality are still needed.

alongd

Generate structures of an ion with hydrogen bonded water molecules

alongd