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Chemellia / ChemistryFeaturization.jl

Interface package for featurizing atomic structures
https://chemistryfeaturization.chemellia.org/dev/
MIT License
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`AtomGraph`s can't be built from files if a relative path is provided #120

Closed thazhemadam closed 2 years ago

thazhemadam commented 2 years ago

Trying to build an AtomGraph from a file doesn't seem to work if the path provided as input_file_path is a relative path.

julia> AtomGraph("test/test_data/strucs/mp-195.cif")

┌ Warning: Unable to build graph for test/test_data/strucs/mp-195.cif
└ @ ChemistryFeaturization.Atoms ~/Chemellia/ChemistryFeaturization.jl/src/atoms/atomgraph.jl:107
missing

This seems to be because rc[:paths][:crystals] = @__DIR__, that Xtals.jl requires (see here) hasn't been defined for relocatability with package compiler reasons (see discussion here).