Richard West
Richard West
A worthy goal - thanks for this PR. Removing dependencies is always a good thing! Will removing `lpsolve55` from all the CI, environment specification, installation instructions, etc. etc. come as...
I rebased this onto the latest main, and changed the base (target) for the PR back to main. Also rebased the `lithium` branch in the RMG-database which this refers to....
I just rebased it, did a bunch of interactive rebasing to rationalize things, group together commits that are related, and in some cases squash them. I notice that commit 655e8ded2d9181b6313dd4b510616876ad9f216f...
Probably a different bug but it's similar symptom: The "failed regression comparison" artifact on [this](https://github.com/ReactionMechanismGenerator/RMG-Py/actions/runs/5340620692?pr=2454) regression test run ``` Non-identical kinetics! original: rxn: NCO(66) O1[C]=N1(126) origin: Intra_R_Add_Endocyclic tested: rxn: NCO(66)...
We need to load the RMG-database reaction family to get the recipe and the top node for the template. But we don't need the full tree. Probably hard to load...
Maybe related to https://github.com/ReactionMechanismGenerator/RMG-Py/issues/1859 which is generating charged species through resonance structure generation.
Not sure if this is related. The list at https://rmg.mit.edu/database/kinetics/families/1,3_sigmatropic_rearrangement/training/ starts at 0 and you can see at https://github.com/ReactionMechanismGenerator/RMG-database/blob/main/input/kinetics/families/1%2C3_sigmatropic_rearrangement/training/reactions.py that this is the first reaction but when you click the...
Did you mkdir the `/tmp/farina.d/autotst/` folder? The `No such file or directory` is what's making me ask.
Bumping this, because I think on Comet it's probably also important to do as much as possible on the compute node's local drive rather than the networked file system. If...
Hi. I'm afraid we stopped maintaining or supporting RMG-Java many years ago now. Probably the solution here is to remove the feature rather than fix the feature to export RMG-Java...