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Outdated suggestions cannot be applied.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.
For some reason specifying
'sym', 0
does not turn off symmetry but instead uses'P 1'
which means that rather than making every bond with the same distance equivalent it makes each bond inequivalent. This causes an error in tutorial 4 as noted by a user in #205. Instead an empty'sym', []
means no symmetry and to use the bond lengths.This PR adds a check which reverts the
'sym', 0
behaviour of the tutorial, but also changes the tutorial to remove any specification of symmetry (the'sym'
parameter is empty by default).