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fix write Trajectory XDATACAR with variable lattice #2310

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merged 1 commit into from
Nov 29, 2021

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gpetretto
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@gpetretto gpetretto commented Nov 25, 2021

Summary

In the current implementation of the write_Xdatcar in Trajectory the lattice is either written only once if constan_lattice==True or never if constan_lattice==False. Fix to write it multiple times if the lattice is not constant.
Added a specific check in the tests.

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Coverage Status

Coverage decreased (-0.6%) to 83.124% when pulling 9b8995f on gpetretto:bugfix into dd37370 on materialsproject:master.

@mkhorton
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Many thanks @gpetretto

@mkhorton mkhorton merged commit 4fc889f into materialsproject:master Nov 29, 2021
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3 participants