From 37ca6ecd24140b57164f2563f44e87e60f99a803 Mon Sep 17 00:00:00 2001 From: Jan Hermann Date: Mon, 22 Feb 2021 10:44:56 +0100 Subject: [PATCH] [doc] update doc --- docs/getting-started.rst | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/docs/getting-started.rst b/docs/getting-started.rst index 74408f6..dcc59b0 100644 --- a/docs/getting-started.rst +++ b/docs/getting-started.rst @@ -17,8 +17,9 @@ The Python API consists of coroutine :class:`~berny.Berny` and function optimizer = Berny(geomlib.readfile('start.xyz')) solver = MopacSolver() + next(solver) for geom in optimizer: - energy, gradients = solver(geom) + energy, gradients = solver.send((list(geom), geom.lattice)) optimizer.send((energy, gradients)) relaxed = geom