Skip to content

Commit 8fa8327

Browse files
committed
add ase to conda.txt and pip.txt
1 parent 7199c46 commit 8fa8327

File tree

3 files changed

+6
-4
lines changed

3 files changed

+6
-4
lines changed

requirements/conda.txt

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -1,3 +1,4 @@
11
numpy
22
pycifrw
33
diffpy.utils
4+
ase

requirements/pip.txt

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -1,3 +1,4 @@
11
numpy
22
pycifrw
33
diffpy.utils
4+
ase

src/diffpy/structure/structure.py

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -301,11 +301,11 @@ def convert_ase_to_diffpy_structure(
301301
Returns
302302
-------
303303
lost_info : dict, optional
304-
The dictionary containing any information from the ASE `Atoms`
304+
If specified, the dictionary containing any information from the ASE `Atoms`
305305
object that is not currently available in the `Structure` class.
306-
Default behavior is to return only the `Structure` instance.
307-
If `lost_info` is provided, it will be a dictionary containing
308-
any information from the ASE `Atoms`.
306+
Default behavior is to return `None`.
307+
If `lost_info` is provided, a dictionary containing
308+
any information from the ASE `Atoms` will be returned.
309309
This may include information such as magnetic moments, charge states,
310310
or other ASE-specific properties that do not have a direct equivalent
311311
in the `Structure` class.

0 commit comments

Comments
 (0)