Adrian Henle
Adrian Henle
Same w/ Julia 1.6.4 build.
Could make our file input depend on [Chemfiles.jl](https://chemfiles.org/Chemfiles.jl/latest/). That should handle essentially every input file type, and we would only need to translate from the `Chemfiles.Trajectory/Frame/Atom/UnitCell/Topology` types into our `Crystal/Atoms/Box`...
Hello! No, I have not made the tutorial. But, I think this is a sign that it is time. I will put this together as soon as possible. In the...
Also, while I still need to make the tutorial video, there are a number of use case demonstrations on the documentation website, which I also encourage you to look over!
Hi! Thanks for reporting (both here and via email to @SimonEnsemble) Adding this cell to your notebook hacks around the problem: ```julia let replacement = moiety("bdc-so3_deprotonated.xyz") replacement.atoms.species[8] = :C_ child...
Could try [VF2 algorithm](https://juliagraphs.org/Graphs.jl/dev/advanced/experimental/#Graphs.Experimental.vf2-Union{Tuple{G},%20Tuple{Function,%20G,%20G,%20Graphs.Experimental.GraphMorphismProblem}}%20where%20G%3C:Graphs.SimpleGraphs.AbstractSimpleGraph) implemented in `Graphs.jl`