Conversation
amyjaynethompson
left a comment
amyjaynethompson
left a comment
There was a problem hiding this comment.
Sorry for the delay - new features look really useful! However, I'm a bit confused about module/pipeline centroids vs point-geometry. Definitely possible I've missed something but I can't find where the old centroid module/pipelines are added to the CLI. If these new features are intended to replace the old ones, then the old ones should be removed and the .py files appropriately renamed. If it's useful to have both, then both should be available in the CLI.
amyjaynethompson
left a comment
amyjaynethompson
left a comment
There was a problem hiding this comment.
Thanks for tidying this up - but I can't seem to find the new points modules/pipelines in the post_refinement_analysis folder, and they're not showing up in the PR as new files?
amyjaynethompson
left a comment
amyjaynethompson
left a comment
There was a problem hiding this comment.
Thanks for adding all these new features and tidying the codebase :)
2 participants
More analysis functions for "points" ie atoms, centroids etc including angles, distances, torsions and planes... you can put lots of things in the yaml. It also even understands symmetry - it uses the .lst files.
Next will be a module and pipeline that does the same thing but on cifs - part of this will involve moving more things to the crystal_math file and might need some further graphing adjustments.
I will also then look and doing errors later on...