From a20f551ba3d249282ad6ea770c2b0a615e7c0e7e Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" Date: Thu, 27 Jun 2024 15:29:09 +0000 Subject: [PATCH] Committing clang-format changes --- src/python/structurefinder/pyberny/__init__.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/python/structurefinder/pyberny/__init__.py b/src/python/structurefinder/pyberny/__init__.py index 0d906c6..e64ca7a 100644 --- a/src/python/structurefinder/pyberny/__init__.py +++ b/src/python/structurefinder/pyberny/__init__.py @@ -16,6 +16,7 @@ from simde import TotalEnergy, EnergyNuclearGradientStdVectorD from berny import Berny, geomlib, optimize + class GeomoptViaPyberny(pp.ModuleBase): def __init__(self): @@ -24,7 +25,7 @@ def __init__(self): self.description("Performs PyBerny optimization") self.add_submodule(TotalEnergy(), "Energy") self.add_submodule(EnergyNuclearGradientStdVectorD(), "Gradient") - + def run_(self, inputs, submods): pt = TotalEnergy() mol, = pt.unwrap_inputs(inputs) @@ -42,7 +43,8 @@ def run_(self, inputs, submods): for geom in optimizer: energy = submods["Energy"].run_as(TotalEnergy(), geom) - gradients = submods["Gradient"].run_as(EnergyNuclearGradientStdVectorD(), geom) + gradients = submods["Gradient"].run_as( + EnergyNuclearGradientStdVectorD(), geom) optimizer.send((energy, gradients)) relaxed = geom