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libAtoms / ExtXYZ.jl

Extended XYZ read/write support for Julia
MIT License
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Fix for issue #37 - missing cell in extxyz files #39

Closed jameskermode closed 1 year ago

jameskermode commented 1 year ago

This PR addresses issue #37 by allowing the Lattice key to be missing from the comment line providing pbc="F F F", i.e. open boundary conditions. The cell is then taken to be a minimal bounding box. After this change the behavour is consistent with the beahviour expected in the ExtXYZ specification as described at https://github.com/libAtoms/extxyz.

cc @cortner - if you have time to take a quick look and check that this fixes your issue that would be great.

jameskermode commented 1 year ago

Closing due to merge conflicts. Will re-open as a new PR.