Simple GPAW input that produces cProfile output

nesedej · Jan 27, 2020 · 3d45edd · 3d45edd
1 parent 6066097
commit 3d45edd
Showing 1 changed file with 12 additions and 0 deletions.
diff --git a/demos/performance/gpaw/c6h6.py b/demos/performance/gpaw/c6h6.py
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+from ase.build import molecule
+from gpaw import GPAW
+import cProfile
+
+atoms = molecule('C6H6')
+atoms.center(3.5)
+
+calc = GPAW(h=0.2, xc='PBE', txt='benzene.txt')
+
+atoms.set_calculator(calc)
+cProfile.run("atoms.get_potential_energy()", "gpaw.prof")
+