Comparison between this and `ase.io.read`/`write`

libAtoms / extxyz

Extended XYZ specification and parsers

MIT License

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Comparison between this and `ase.io.read`/`write` #9

Open Linux-cpp-lisp opened 2 years ago

Linux-cpp-lisp commented 2 years ago

Hello,

Superficially, it seems like this should be a drop-in replacement for ase.io.read/write that just moves the parsing into C for speed (which is great!). Are there any pitfalls or other considerations, however, to be aware of when replacing ase.io.read/write with libextxyz?

Thanks!

cortner commented 2 years ago

Hi Alby - my understanding is that this is indeed how it is intended, but I think only @jameskermode can say more with confidence.

jameskermode commented 2 years ago

Yes, that’s right, although note there are some slight changes to the syntax. This implementation follows the specification set out in the readme, while the ase.io one is not formalised.

We intend to switch over ASE to use this library before too long.