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This is a PR https://github.com/openMetadataInitiative/openMINDS_controlledTerms/pull/259 from the controlledTerms-repo. I will need to go through the terms and see if any have been added. Additionall…
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The settings of numerical integration grids for molecular systems should be added to somewhere in NumericalSettings.
The angular grid scheme, the radial grid scheme, atom partitioning, and pruning …
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As indicated in #104, COB's 'molecular entity' is much closer in spirit to CHEBI's 'molecule' than to CHEBI's 'molecular entity'. Accordingly, I propose that the current 'molecular entity' in COB be r…
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Using conda CREST `v3.0.2` on linux, the dynamics fails to run if `length` is set, while the same input runs dynamics with `v3.0.1`. Removing the `length` keyword allows the dynamics to run as expecte…
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### Model
Molecular weight - eos3b5e
### Molecules
CCCCC
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### Model
Molecular weight - eos3b5e
### Molecules
CCC/C(O)=N/C(C(O)=O)CCO
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Hello,
I'm starting using SHARC and after managing to make both SHARC and ORCA to work together the interface seemed to work correctly. Once the ORCA calculation terminated normally and orca_2mkl w…
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Traceback (most recent call last):
File "C:\Program Files\Blender Foundation\Blender 4.1\4.1\scripts\modules\addon_utils.py", line 444, in enable
mod.register()
File "C:\Users\shubh\AppData…
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### Submitter Name
Kyle Moad/Rachel Karchin
### Submitter Affiliation
Johns Hopkins
### Submitter Github Handle
kmoad/RachelKarchin
### Additional Submitter Details
We are the PI …
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Hi, I tried simulating in HallThruster.jl with a molecular propellant. But, no ionization rate is seen in my plots (it's basically zero). can you help in resolving this issue? And if possible, could…