ARC

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We should aim to support Pyhton 3.11 soon following RMG, see https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2553

alongd

alongd

alongd

Not identifing H_abstraction family

4

**Describe the bug** I tried to calculate the rate of the H_abstraction reaction : H2N2_116 + ammonia_5 NH2_3 + H3N2_4, without including TS guess. I got this reaction from RMG...

MichalKesl

We should implement the accurate HEAT protocol in ARC, see: https://doi.org/10.1063/1.1811608 https://doi.org/10.1063/1.2206789 https://doi.org/10.1063/1.2835612 Also see here: https://github.com/jhthorpe/superHEAT/tree/main

alongd

Added a function to add backslash before a space

6

[](https://github.com/ReactionMechanismGenerator/ARC/issues/535) If path has spaces the function will modify the name and add backslash before the space. a local test was preformed, the solution works. fixes #535

MichalKesl

ARC conda environment is too stiff to be created

2

I tried to install dependencies of ARC through "conda env create -f environment.yml" , but the dependency is too stiff to be solved, I can not create it correctly. Conda...

wangdu817

The species is: Smiles: `CCCC=CC[C]C=O` adjlist: ``` 1 O u0 p2 c0 {8,D} 2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} 3 C u0 p0 c0 {2,S} {6,S} {12,S}...

alongd

Bad Conformer Id error

1

**Describe the bug** I was running CBS-QB3 calculation for C1=CC2C3=CCC(C3)C2C1 and ran into the following error during conformer generation. ``` Generating conformers for C1=CC2C3=CCC[C3]C2C1 Traceback (most recent call last): File...

hwpang

ARC reports once an hour the "currently running jobs" in its log file. For long jobs these reports are repetitive, and clutter the log file. We should consider reporting the...

alongd