From 0c675bd7aa639cddb6399884e0c37c235ed691d3 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 28 Jul 2023 14:02:33 +0200 Subject: [PATCH] precommit --- src/atomate2/forcefields/jobs.py | 17 +++++++++++++++++ src/atomate2/forcefields/utils.py | 4 ++-- 2 files changed, 19 insertions(+), 2 deletions(-) diff --git a/src/atomate2/forcefields/jobs.py b/src/atomate2/forcefields/jobs.py index 4b680aa4c6..70c8f83951 100644 --- a/src/atomate2/forcefields/jobs.py +++ b/src/atomate2/forcefields/jobs.py @@ -60,6 +60,14 @@ class ForceFieldRelaxMaker(Maker): @job(output_schema=ForceFieldTaskDocument) def make(self, structure: Structure): + """ + Perform a relaxation of a structure using a forcefield. + + Parameters + ---------- + structure: .Structure + pymatgen structure. + """ if self.steps < 0: logger.warning( "WARNING: A negative number of steps is not possible. " @@ -103,6 +111,15 @@ class ForceFieldStaticMaker(ForceFieldRelaxMaker): @job(output_schema=ForceFieldTaskDocument) def make(self, structure: Structure): + """ + Perform a static evaluation of energies, forces, stresses + using a forcefield. + + Parameters + ---------- + structure: .Structure + pymatgen structure. + """ if self.steps < 0: logger.warning( "WARNING: A negative number of steps is not possible. " diff --git a/src/atomate2/forcefields/utils.py b/src/atomate2/forcefields/utils.py index 8c32f8686e..e54d45f9d9 100644 --- a/src/atomate2/forcefields/utils.py +++ b/src/atomate2/forcefields/utils.py @@ -1,4 +1,5 @@ """Utils for using a force field (aka an interatomic potential). + The following code has been taken and modified from https://github.com/materialsvirtuallab/m3gnet The code has been released under BSD 3-Clause License @@ -44,8 +45,7 @@ class TrajectoryObserver: """ - Trajectory observer is a hook in the relaxation process that saves the - intermediate structures. + Trajectory observer is a hook in the relaxation process that saves the intermediate structures. """ def __init__(self, atoms: Atoms):