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**Summary**
When comparing the thermo output from the LAMMPS log file to the thermo output in the YAML dump file, I've noticed a difference for the initial timestep (0). In the YAML file, the therm…
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### Bug Description
After running for a while, my job [DME.py](https://github.com/ReactionMechanismGenerator/RMG-Py/files/2931646/DME.py.txt) crashes with:
```
After model enlargement:
Th…
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I was tring to run a simulation with self created kinetics, families and libraries and it is giving an error like "node not found for the atom {\ '*\': in molecule in thermo database radicle"
I …
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I get a new error now
KeyError: 'MASS_ANALYZER'
Steps to reproduce the behavior:
I just ran the tutorial Jupyter's notebook
System info :
- Windows 11
- Python 3.9.12
- Conda
…
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I am trying to run my thermo fisher RAW files on MSF like usual. I am doing this on a daily basis. Starting last week it doesn't work any more. I have tried running on several PC and many versions. No…
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https://mp.weixin.qq.com/s/H1MfzvsK-HH7OeBAQ6aZBg
ixxmu updated
1 month ago
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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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I recently pulled to commit 2482f584452c9028bc6afa0937fee8c9a0feaa75 and noticed that my app could no longer find the heat_conduction module at run time, complaining with the error
```
*** ERROR …
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- Describe the issue or question:
Hi Nesvilab,
I want to generate DDA spectral library without DIA data. Fragpipe ran on linux HPC and used DIA-SpecLib_Quant workflow. All Thermo.raw files were co…
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While generating a model, I got the following trace:
```
Traceback (most recent call last):
File "/home/alongd/anaconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", li…