xyz file produced by LAMMPS cannot be parsed

libAtoms / ExtXYZ.jl

Extended XYZ read/write support for Julia

MIT License

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xyz file produced by LAMMPS cannot be parsed #35

Open mfherbst opened 1 year ago

mfherbst commented 1 year ago

Hi @jameskermode. In AtomsIO I received https://github.com/mfherbst/AtomsIO.jl/issues/19, which essentially is a parsing failure in ExtXYZ for an xyz file produced by LAMMPS --- so something I'd argue we would want to support.

Here is a simplified reproducer:

1
Atoms. Timestep: 1000000
Ar    1.4102613692638457    0.9647607662828660    1.3209769521273491

where the error message printed is:

Failed to parse string at pos 7

ejmeitz commented 1 year ago

I would also use this feature. If it's something easy to change I can make the PR.

jameskermode commented 12 months ago

Thanks for the reminder @ejmeitz. I implemented most of what is needed in https://github.com/libAtoms/extxyz/pull/16 but need to make a new release of libextxyz and then update ExtXYZ.jl to use it. What is blocking this at the moment is the failures to build on Windows in https://github.com/libAtoms/extxyz/pull/17, so if you have the time or expertise to help with that this would be much appreciated.