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ispg-group / aiidalab-ispg

ATMOSPEC: ab initio UV/vis spectroscopy for everyone
MIT License
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Fix TrajectoryViewer + enable running CalcJob without RabbitMQ #242

Closed danielhollas closed 2 months ago

danielhollas commented 2 months ago

TrajectoryData does not track PBC, and so when we extract StructureData from it, it will have the default pbc=(True, True,True). Solution is simple, overwrite this. See: https://github.com/aiidateam/aiida-core/issues/6376