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hello! i get an error when i run——python diffcsp/run.py data=perov_5 expname=reproduction_diffcsp_perov
diffcsp/run.py:172: UserWarning:
The version_base parameter is not specified.
Please spe…
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When I am simulating a chemical reaction with O=c1[nH]c2ccsc2[nH]1,O=P(Br)(Br)Br it is showing me an error.
Traceback (most recent call last):
File "rmg.py", line 118, in
main()
File "rm…
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Hello
`calculator.set_required_properties([su.Property.Energy, su.Property.Gradients, su.Property.AtomicHessians, su.Property.Thermochemistry, su.Property.Hessian])
print(results.thermochemist…
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I accidentally didn't correctly pass arguments of a parameter all the way down the functions I am using to compute a term in the ODE. When trying to solve the system I get the error:
```
→ julia The…
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This issue (rather: a potential performance gain) was raised by @connie and I believe she has a valid point.
In the current design we compute the thermochemistry of a molecule based on the fact wheth…
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1. We want to handle this gracefully so the job doesn't die.
2. We want to be able to handle something like a TS automatically, where 1 mode is imaginary (after the cut to 3N-5 or 3N-6) and is simply…
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The question came up in Cantera development as to what reference state pressure is used for common/typical/all reaction mechanisms. (See issue https://github.com/Cantera/cantera/issues/336)
For th…
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For the species C4H4, comparing to published kinetic models, we predict its reactions like the literature when we treat it as a biradical `[CH]=[C]C=C` or `[CH]=C=C[CH2]` which is to say CHj=C=CH-CH2j…
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### Topic
General area which your question is related to.
- [ ] Installation of RMG
- [x] Running an RMG job
- [ ] Using RMG API
- [ ] Arkane (formerly CanTherm)
- [ ] Dependencies
- …
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Due to some questionable logic in the upstream ASE code, the `ideal_gas` thermochemistry function is not guaranteed to cut the correct number of vibrational modes when going from 3N to 3N-5 or 3N-6. W…