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In https://github.com/GreenGroup/RMG-Py/commit/3e508dc3a95e2bc40e8a7f379e6b5a26ca1afaf3#commitcomment-10854047
there is a consensus that checking for the solvent setting should be done differently.
#…
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### 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 react…
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### Description of feature
Currently we are always converting to mzML although some tools allow reading raw files (e.g. DIANN and I think even Comet)
We only need to make sure that the mzml statis…
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Hello,
I enter my email, password and API key in the configuration. and here is the result that I run the add-on:
Caused by:
0: parsing https://app2.govee.com/device/rest/devices/v1/list …
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This behavior works when running an RMG job because getThermoData is used mostly in `rmgpy.rmg.model` as shown by the history of the function: https://github.com/ReactionMechanismGenerator/RMG-Py/comm…
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There are many atomic forms such as Sulfur atom and Oxygen atom which are not estimated correctly via group additivity. Although most of the time we rely on thermo libraries to fetch the correct valu…
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While sensitivity analysis works with ranged reactors when done at the end of the job it fails when done from the simulate.py script giving the traceback:
rmgpy.exceptions.ReactionError: Got equ…
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I am using Reprop 10.0.
I am trying to make a simple program in Intel Visual Fortran that would call Refprop. So far I only am using 1 command from Refprop: just trying to set the fluid via SETFLUI…
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### Bug Description
Generating thermo for new species...
Species O renamed O(S) based on thermo library name
Error: Could not update atomtypes for this molecule:
multiplicity 1
1 O u0 p1 c+1…
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### Bug Description
`transformLonePairs` in `solvation.py` creates an invalid atom type for the `HCOH` species in the `Klippenstein_Glarborg2016` library because it breaks up the lone pair on the car…