RMG-Py

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### Motivation or Problem Writing the documentation to only reference Anaconda is inflexible and bloated as compared with utilizing Miniconda or Conda available in system repositories. This is of particular...

mefuller

psi4 dependence buried inside cclib

6

### Bug Description I was trying to run some of the ess tests in Arkane, and I kept getting an error that psi4 isn't installed: ``` Traceback (most recent call...

sevyharris

ArrheniusBM fitting procedure

1

### Motivation or Problem - ArrBM does not properly handle case when E0 < 0 - ArrBM does not fit to single reaction where `dHrxn > 4 * w0/10` or...

davidfarinajr

S6ddd-XdXdXd node non-existing

4

### Context Im getting an error while trying to simulate pyrolysis of diethyl sulfide: ``` For reaction generation 1 process is used. Generating thermo for new species... Traceback (most recent...

Jakubanoo

Check for sticking coeff rxns > 1 in rules.py

6

### Motivation or Problem Issue #1981: sometimes rule-generated sticking coefficients can exceed 1, because of the reaction path degeneracy calculations. For example, a rate rule of A = 0.5 applied...

ChrisBNEU

An error when run a case about pyrolysis of CH4+H2S. KeyError: 'Node not found for atom {\'*\': <Atom \'S....-\'>} in molecule <Molecule "[S-](=C)[SH+]#C"> in thermo database radical.'

1

### Bug Description Here is the error information. After model enlargement: The model core has 39 species and 474 reactions The model edge has 266 species and 7388 reactions For...

ZhouDongXi

constantSpecies in simpleReactor?

1

### Topic General area which your question is related to. - [ ] Running an RMG job ### Context I am using RMG to model atmospheric oxidation (lots of parallels...

vbarber820

Sticking coefficient greater than 1 due to reaction degeneracy

1

### Bug Description Multiply by reaction path degeneracy greater than 1 may create sticking coefficients greater than 1. Example with NO2: ### Expected Behavior Sticking coefficient should be between 0...

davidfarinajr

Unable to run binary RMG: ModuleNotFoundError

4

### Bug Description Binary RMG installation is missing modules when called ### How To Reproduce Installing according to instructions at https://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/installation/anacondaUser.html (but using miniconda since on storage-limited server) From `rmg.py...

mefuller

Machine learning error: module 'chemprop' has no attribute 'parsing'

1

### Bug Description A clear and concise description of what the bug is. I copied+pasted the machine learning code into my input.py. But it never worked on any system (so,...

yunfeigaosh