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libAtoms / ExtXYZ.jl

Extended XYZ read/write support for Julia
MIT License
13 stars 6 forks source link

Errors in parsing should throw an exception #34

Open mfherbst opened 1 year ago

mfherbst commented 1 year ago

I find it a bit counterintuitive that erroneous XYZ files only print something (to stderr I believe) but otherwise simply return an empty list. Instead I would have expected an exception with the error to be raised.

mfherbst commented 1 year ago

Just to show a case in point: #35 was initially obfuscated by this behaviour and took me a bit to figure out what's the problem.

jameskermode commented 1 year ago

As you may have seen I'm very belatedly catching up on these issues. I agree with this one as well, but it will require changes in the underlying C library. I've opened an issue at https://github.com/libAtoms/extxyz/issues/14