fix write Trajectory XDATACAR with variable lattice#2310
Merged
mkhorton merged 1 commit intomaterialsproject:masterfrom Nov 29, 2021
Merged
fix write Trajectory XDATACAR with variable lattice#2310mkhorton merged 1 commit intomaterialsproject:masterfrom
mkhorton merged 1 commit intomaterialsproject:masterfrom
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Many thanks @gpetretto |
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Summary
In the current implementation of the write_Xdatcar in Trajectory the lattice is either written only once if
constan_lattice==Trueor never ifconstan_lattice==False. Fix to write it multiple times if the lattice is not constant.Added a specific check in the tests.