From a0ba097334e5169f9a60e35dfb43b808e84f9cb5 Mon Sep 17 00:00:00 2001 From: Jiongzhi ZHENG Date: Mon, 1 Jul 2024 12:26:08 -0400 Subject: [PATCH] comment on socket --- src/atomate2/common/flows/phonons.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/atomate2/common/flows/phonons.py b/src/atomate2/common/flows/phonons.py index 3d6edf9a21..3b478f728a 100644 --- a/src/atomate2/common/flows/phonons.py +++ b/src/atomate2/common/flows/phonons.py @@ -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(