Skip to content
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

Improvements to the documentation of the Lobsterenv module #3079

Merged
merged 25 commits into from
Jun 19, 2023
Merged
Show file tree
Hide file tree
Changes from 1 commit
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Prev Previous commit
Next Next commit
fix get_anion_types
  • Loading branch information
JaGeo committed Jun 19, 2023
commit d3af7706e92186269020be5afac27f7251b219d5
10 changes: 1 addition & 9 deletions pymatgen/io/lobster/lobsterenv.py
Original file line number Diff line number Diff line change
Expand Up @@ -227,16 +227,8 @@ def anion_types(self):

return set(anion_species)

@deprecated(replacement=self.anion_types, message="use anion_types instead")
def get_anion_types(self):
"""
Return the types of anions present in crystal structure as a set
Returns: set of Element describing anions in the crystal structure
"""
from warnings import warn

@deprecated(replacement=self.anion_types, message="use anion_types instead")
def get_anion_types(self):

return self.anion_types

def get_nn_info(self, structure: Structure, n, use_weights=False):
Expand Down
1 change: 1 addition & 0 deletions pymatgen/io/lobster/tests/test_lobsterenv.py
Original file line number Diff line number Diff line change
Expand Up @@ -519,6 +519,7 @@ def test_structure_graph(self):
)
assert isinstance(sg, StructureGraph)


def test_extended_structure_graph(self):
self.chemenvlobsterNaCl = LobsterNeighbors(
are_coops=False,
Expand Down