From 7b44ae7dcb3b2db0fc923a972856dbd2e7ad4390 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Sun, 14 Jan 2024 15:51:02 -0800 Subject: [PATCH] Update intro.md --- docs/intro.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/intro.md b/docs/intro.md index 8e4165e..3bfe76b 100644 --- a/docs/intro.md +++ b/docs/intro.md @@ -11,7 +11,7 @@ from ase.io import read from raspa_ase import Raspa atoms = read("my_framework.cif") -atoms.calc = Raspa() +atoms.calc = Raspa(boxes=..., components=..., parameters=...) atoms.get_potential_energy() print(calc.results) ```