Merge branch 'main' into cifcharge

Quantum-Accelerators · Feb 27, 2024 · d764e01 · d764e01
2 parents fe4c426 + 7b44ae7
commit d764e01
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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)
 ```