-
Notifications
You must be signed in to change notification settings - Fork 868
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Improve Structure
tests
#3197
Merged
Merged
Improve Structure
tests
#3197
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
instead use public setter (Structure|Molecule).sites
…rn supercell structure
janosh
added
enhancement
A new feature or improvement to an existing one
tests
Issues with or changes to the pymatgen test suite
breaking
Breaking change
core
Pymatgen core
and removed
breaking
Breaking change
labels
Jul 31, 2023
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Labels
core
Pymatgen core
enhancement
A new feature or improvement to an existing one
tests
Issues with or changes to the pymatgen test suite
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Outdated suggestions cannot be applied.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.
Most notable user-facing change: add
in_place: bool = True
keyword toStructure.make_supercell()
and return the supercell.a70f4c4 add
Structure/Molecule.sites
setter, move@property
to SiteCollection7f510ca don't use implementation detail
(Structure|Molecule)._sites
c5052a2 rename
StructureTest.structure
attr tostruct
28a895f add
IStructureTest.test_sites_setter
185d2cb fix mypy
94f4413 test
translate/rotate_sites
IndexError
if "list index out of range"2ffd3bb tweak doc strings
f482ba0 test inverse
translate_sites
operations leave structure unchanged7197592
Structure.make_supercell()
addin_place: bool = True
keyword and return supercell structure638c095 test
make_supercell
in_place=True
andFalse