Skip to content

Commit

Permalink
comment on socket
Browse files Browse the repository at this point in the history
  • Loading branch information
leslie-zheng committed Jul 1, 2024
1 parent a066ba5 commit a0ba097
Showing 1 changed file with 4 additions and 0 deletions.
4 changes: 4 additions & 0 deletions src/atomate2/common/flows/phonons.py
Original file line number Diff line number Diff line change
Expand Up @@ -146,6 +146,10 @@ class BasePhononMaker(Maker, ABC):
kpath_scheme: str = "seekpath"
code: str = None
store_force_constants: bool = True
# if True, use the socket for the paralleled calculation of the phonon displacements,
# however, currently the true parallelization is still under experimental testing
# not sure wehther it works for the lasso method extracting the force constants
# because the lasso method explicitly need the displaced structures pairing with the forces.
socket: bool = False

def make(
Expand Down

0 comments on commit a0ba097

Please sign in to comment.