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make fragment compatible for rms #216

Merged
merged 8 commits into from
Oct 17, 2023
Merged

make fragment compatible for rms #216

merged 8 commits into from
Oct 17, 2023

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lily90502
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Make rms being able to read & draw fragments

@lily90502 lily90502 requested a review from hwpang June 8, 2023 17:32
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hwpang commented Oct 4, 2023

I rebased and cleaned up unnecessary changes as @JacksonBurns and Anna need this to wrap up the fragment work.

JacksonBurns
JacksonBurns previously approved these changes Oct 4, 2023
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LGTM - my only thought is that you might want to delete the commented lines, rather than carry the commented out version forward.

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hwpang commented Oct 5, 2023

@JacksonBurns Thanks for catching that, I didn't notice that Lily commented those lines out. Those are changes for her personal use and should not be included in this PR. I edited that commit.

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@hwpang sure thing! I will re-run the tests since (from visual inspection) the errors were possibly spurious. If they fail again for the same reason, could you take a look? Tests which seem unrelated to this PR are failing.

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hwpang commented Oct 5, 2023 •
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@JacksonBurns Thanks for rerunning the tests! The CI still failed after rerunning, due to the following error:

┌ Warning: Error requiring `EnzymeCore` from `KernelAbstractions`
│   exception =
│    LoadError: UndefVarError: EnzymeRules not defined`

I suspect that the EnzymeCore v0.1.0 and Enzyme v0.10.18 used during installation are not compatible with KernelAbstractions v0.9.8. I see that there is a Enzyme v0.11.8, so I'm attempting to relax package specification to see if that can be solved.

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hwpang commented Oct 6, 2023

I realize that the reason the CI test failed had nothing to do with EnzymeCore or Enzyme packages, but that the adjoint sensitivity results are different from the forward sensitivity results as mentioned in #235. @JacksonBurns could you re-review the PR? I think the failed CI test is not related to this PR.

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LGTM! Thanks for figuring out the issue with the CI

mjohnson541
mjohnson541 reviewed Oct 8, 2023
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Thanks!

There are a few try-catches here that aren't for specific errors...that could be annoying for users...suppose someone messes up a Molecule adjlist...they won't get the actual error associated with constructing a Molecule, they will get the error associated with constructing a Fragment.

Also is it possible to add the bugfixes for #219 to this PR?

Other than that just a couple comments.

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@hwpang can you take care of the comments from @mjohnson541's review? I'm not sure what the type cast (if it is a type cast) exactly accomplishes

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hwpang commented Oct 11, 2023

@JacksonBurns Yes, I will work on this! Unfortunately I have commitments today and tomorrow, so the earliest I can work on this is Friday. In the meanwhile, you and Anna can use this branch for now for your fragment related work.

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hwpang commented Oct 12, 2023 •
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@mjohnson541 I addressed your comments in the new push! I have an attempt to fix the issue (#219) in a previously opened PR (#230). Can you also review that PR? I think It currently failed one of the new unit tests I added. I will try getting around to fix it soon. I prefer to have separate PRs and each solves a small bug, rather than a larger PR that solves all the bugs.

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Looks mostly good, one last thing.

src/fluxdiagrams.jl
@@ -42,11 +42,19 @@ function drawspc(spc::Species,path::String=".")
end
end
if spc.adjlist != ""
mol = molecule.Molecule().from_adjacency_list(spc.adjlist)
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Can we do this one with Species the same way you do later?

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Yep! Done.

@hwpang hwpang force-pushed the frag_draw branch 2 times, most recently from 8e598be to b8158f6 Compare October 13, 2023 01:00
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hwpang commented Oct 13, 2023 •
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It turns out you can't check if a Python object is of a Python class instance in Julia, which causes some part of tests to fail because isa cannot take a Python object as type. I am not sure what is the best way forward. @mjohnson541 Would love your thoughts on this.

Edit: I figured out how to call isinstance with PyCall to do the type check in the new push.

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hwpang commented Oct 13, 2023 •
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Still trying to figure out why the changes I made for fragment would fail things for surface species...

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hwpang commented Oct 14, 2023 •
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It turns out that the problem was with rmgmolecule. The conformer attribute was commented out in this commit, but its counterpart in the .py file was not. This causes the initialization of spc = Species() to fail with AttributeError("'molecule.species.Species' object has no attribute 'conformer'") error. I work around to not use Species in the new push, but rather to detect directly if the adjlist contains cutting label. If it doesn't, use the adjlist for Molecule, and otherwise use Fragment.

@hwpang hwpang mentioned this pull request Oct 14, 2023
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hwpang commented Oct 15, 2023

The newest changes have passed the tests that we are able to pass currently. The two tests failed are related to #235. I will clean up the commits a bit.

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hwpang commented Oct 15, 2023

@mjohnson541 All comments are addressed, please re-review!

@mjohnson541 mjohnson541 merged commit 49f8d1a into ReactionMechanismGenerator:main Oct 17, 2023
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@mjohnson541 mjohnson541 mjohnson541 approved these changes

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@lily90502 @hwpang @JacksonBurns @mjohnson541