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libAtoms / ExtXYZ.jl

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

Fix testing and transpose bug #13

Closed jameskermode closed 3 years ago

jameskermode commented 3 years ago

@jamesgardner1421 this concludes your PR #12 - there was a missing transpose when writing out the info dict entries. I hope this is everything now. I had misunderstood your earlier change to isapprox() it works perfectly - thanks for picking that up.

jamesgardner1421 commented 3 years ago

Great thanks, hopefully I won't be bothering you with anything else now haha

jameskermode commented 3 years ago

Not at all, I'm very pleased someone is trying to use this code and reporting bugs. We'll be pushing the Python bindings a bit more shortly, to replace the current buggy ASE extxyz readers and writers.