XSF integration #25
Merged
XSF integration #25
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
|
See the file in #23 |
Closed
|
I noticed that sometimes the extXYZ tests fail; seems like the comparison is right on the edge and depends on some noisy numerics. |
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Outdated suggestions cannot be applied.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.
I've updated the tests and made various bugfixes and tweaks to the
XCrySDenStructureFormat.jlpackage to better integrate intoAtomsIO.jl.I'm still missing one
lammps.xyzfile referenced inmfherbst/AtomsIO.jl/xsf. @mfherbst do you know why this is referenced / should I remove that test for now?