From 112bad670e4c9517e93bc2aedd3846b17a764b58 Mon Sep 17 00:00:00 2001 From: Jack Baker Date: Mon, 11 Sep 2023 12:07:32 -0400 Subject: [PATCH] deleted uneeded function calls --- tests/integration/test_classical_functionals.py | 8 -------- 1 file changed, 8 deletions(-) diff --git a/tests/integration/test_classical_functionals.py b/tests/integration/test_classical_functionals.py index 392a767..5e93938 100644 --- a/tests/integration/test_classical_functionals.py +++ b/tests/integration/test_classical_functionals.py @@ -64,8 +64,6 @@ def test_lda(mol): lsdadiff = (ground_truth_energy - predicted_e) * Hartree2kcalmol assert jnp.allclose(lsdadiff, 0, atol=1e-3) -test_lda(mol) - ##### B88 #### @pytest.mark.parametrize("mol", mols) def test_b88(mol): @@ -81,7 +79,6 @@ def test_b88(mol): b88diff = (ground_truth_energy - predicted_e) * Hartree2kcalmol assert jnp.allclose(b88diff, 0, atol=1e-3) -test_b88(mol) ##### VWN #### @pytest.mark.parametrize("mol", mols) @@ -98,7 +95,6 @@ def test_vwn(mol): vwndiff = (ground_truth_energy - predicted_e) * Hartree2kcalmol assert jnp.allclose(vwndiff, 0, atol=1e-3) -test_vwn(mol) ##### LYP #### @pytest.mark.parametrize("mol", mols) @@ -115,7 +111,6 @@ def test_lyp(mol): lypdiff = (ground_truth_energy - predicted_e) * Hartree2kcalmol assert jnp.allclose(lypdiff, 0, atol=1e-3) -test_lyp(mol) #### B3LYP #### # This test will only pass if you set B3LYP_WITH_VWN5 = True in pyscf_conf.py. @@ -134,7 +129,6 @@ def test_b3lyp(mol): b3lypdiff = (ground_truth_energy - predicted_e) * Hartree2kcalmol assert jnp.allclose(b3lypdiff, 0, atol=1e-3) -test_b3lyp(mol) #### PW92 #### @pytest.mark.parametrize("mol", mols) @@ -150,5 +144,3 @@ def test_pw92(mol): pw92diff = (ground_truth_energy - predicted_e) * Hartree2kcalmol assert jnp.allclose(pw92diff, 0, atol=1e-3) - -test_pw92(mol) \ No newline at end of file