WIP: Bring adaptive-cont up-to-date with master and add Cauchy-Born shift and Surface Reconstruction code #163
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
The meson build broke the generation of documentation becase _version.py is a generated file and is necessary to generate documentation.
Besides the Calculator class (CommitteeUncertainty) itself 2 more classes (Committee, CommitteeMember) are implemented that are doing the groundwork for the actual Calculator. Moreover, enabled logging for the implementation.
…nics removed contact_mechanics submodule
…AP-based to LennardJones-based results + minor adjustments
…ator ENH: added implementation for committe (of models) approach as a Calculator, including TST
…ator_minor_bugfix BUG: fixed erroneous conditional
Make sure that l is rotated into the x direction.
Update build-wheels.yml
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
Previous solution did not use normalized vectors, not catching the general [a,0,0] case. Also, numpy.allclose() does not catch the [-a,0,0] case.
Make sure only normalized vectors are compared.
…ence fix: "\s" is now an invalid escape sequence
… the ring statistics were computed on
always return array of length maxlength
Collected documentation edits & fixes
…t_error scipy.optimize.NoConvergence no longer exists
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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
No description provided.