Is there any existing package that helps user read crystal structure from, say, VASP POSCAR or CONTCAR files and determin crystallography data like the space group and the point group?
CrystalInfoFramework.jl provides a way to read in CIF (and mmCIF) files, which is the normal way crystallographic structures are communicated. Not sure if that helps with VASP.
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There’s a bunch of good python packages for that and there’s little point in rewriting them in Julia so I’d just use Pycall
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BioStructures.jl can read mmCIF files.
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on what @antoine-levitt said. In DFTK we use ASE for all input parsing and the integration is pretty smooth. This is the user perspective: https://juliamolsim.github.io/DFTK.jl/stable/guide/input_output/ and the code is src/external/load_from_file.jl and src/external/ase.jl if you are interested.
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I’ve been working on a package, Electrum.jl that should incorporate at least some of the functionality that may be needed here. I don’t have tools yet for symmetry, but it can work with VASP and abinit outputs, XYZ and XSF files, etc. I’m aiming to integrate it with AtomsBase.jl in the near future.
I’m not familiar with the Python ecosystem for solid-state chemistry, as my training was primarily on C/MATLAB, but I think Electrum.jl aims to incorporate a good amount of the functionality that ASE/pymatgen provides.
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Electrum looks interesting- thanks for mentioning it.