We read every piece of feedback, and take your input very seriously.
To see all available qualifiers, see our documentation.
There was an error while loading. Please reload this page.
allow_orthorhombic
CommonQhaMaker
1 parent 06b4c30 commit 52d3774Copy full SHA for 52d3774
1 file changed
src/atomate2/common/flows/qha.py
@@ -78,6 +78,8 @@ class CommonQhaMaker(Maker, ABC):
78
prefer_90_degrees: bool
79
if set to True, supercell algorithm will first try to find a supercell
80
with 3 90 degree angles
81
+ allow_orthorhomic: bool
82
+ Whether the supercell should be allowed to be orthorhombic
83
get_supercell_size_kwargs: dict
84
kwargs that will be passed to get_supercell_size to determine supercell size
85
"""
0 commit comments