Fix for issue #37 - missing cell in extxyz files #39
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Closing due to merge conflicts. Will re-open as a new PR. |
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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.