coudertlab / crystalnets.jl Goto Github PK

ERROR: LoadError: AssertionError: !(ismissing(fbody))
Stacktrace:
 [1] precompile_kwarg(tt::Any, kwargtypes::Any)
   @ CrystalNets ~/.julia/packages/CrystalNets/2wE3X/src/precompile.jl:61
 [2] _precompile_()
   @ CrystalNets ~/.julia/packages/CrystalNets/2wE3X/src/precompile.jl:428
 [3] top-level scope
   @ ~/.julia/packages/CrystalNets/2wE3X/src/precompile.jl:821
 [4] include(mod::Module, _path::String)
   @ Base ./Base.jl:456
 [5] include(x::String)
   @ CrystalNets ~/.julia/packages/CrystalNets/2wE3X/src/CrystalNets.jl:21
 [6] top-level scope
   @ ~/.julia/packages/CrystalNets/2wE3X/src/CrystalNets.jl:97

Erroring like this when a precompile statement doesn't work is a bit harsh.

Hi, i didn't trace back yet where exactly it fails (somewhere in the net extraction) but for the symmetrized (i.e., non P1) version of HKUST-1 it fails with the error that the net is unstable (even though i would still expect it to return tbo).

Attached the cif. I'll keep digging a bit to understand what is the reason for it.

hkust_sym.cif.txt

I would like to draw your attention to an issue I encountered when attempting to access the Python tutorial of the CrystalNets.jl documentation from the README. Specifically, I was using the link: https://molsim.info/CrystalNets.jl/dev/python. However, I regret to inform you that this link redirects to a GitHub 404 page, indicating that the page is not available.

I was able to successfully access the tutorial using an alternative link: https://coudertlab.github.io/CrystalNets.jl/dev/python. Given that this link led me to the desired content, it suggests that the latter might be the correct and functional link.

To improve the user experience and ensure seamless access to the CrystalNets.jl documentation, I kindly request that you investigate the issue with the initial link (https://molsim.info/CrystalNets.jl/dev/python) and consider rectifying it. This would prevent users from encountering the 404 page and instead allow them to easily access the tutorial they are looking for.

Thank you for your prompt attention to this matter, and I appreciate your commitment to maintaining the CrystalNets.jl project.

Hi! I have been testing the code, and found an example where the predicted net is not what I would expect. It should be a bcu topology, but the closest topology (with the right number of connection points) is from the SingleNodes clustering algorithm (returns ssb). Do you have any suggestions on troubleshooting this issue? I have used the following options:

CrystalNets.Options(structure=StructureType.MOF, bonding=Bonding.Input, clusterings=[Clustering.Auto, Clustering.Standard, Clustering.PEM])

Thanks!
test3.txt

.... and a versionless DOI too. Combines well with #9

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I'll open a PR within a few hours, please be patient!

Hi, this is really a nice package. I have some python script that would generate many cif files. I want to use this package to determine the topology and then pass the value to my python script.

Do you know if I can call CrystalNets from Python?

Many thanks,

Hi, I just noticed your article under review with SciPost Chemistry. Please consider adding a CITATION.cff, see https://citation-file-format.github.io/ (link to the preprint now, to the full print later, perhaps).