WIP: Adaptive continuation improvements #162
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Included options to extend region I or remove the surface from region II/III
Also added option to mask atoms that one does want to apply a large strain to
Added a surface reconstruction tool that can map and apply surface reconstructions in simple and multilattices
Function include plotting strain error and correcting for f_alpha errors
WIP: Bring adaptive-cont up-to-date with master and add Cauchy-Born shift and Surface Reconstruction code
…nto adaptivecont
Also added functionality to supply E functions with multiple coordinate systems
…nto adaptivecont
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Neighbour list test failure is fixed on master - if you merge that into this branch then tests should pass |
Fixed neighbour list unit tests
Fraser-Birks
approved these changes
Sep 25, 2023
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Work in progress on improvements to add adaptive timestepping to the numerical continuation SinclairCrack class