From fd8e00d45c3c7a4d267973a6a4536cbba423f0f3 Mon Sep 17 00:00:00 2001 From: kunjrathod2005 Date: Thu, 2 Jul 2026 13:25:41 -0700 Subject: [PATCH] fix(psi4): honor requested input method --- dpdata/formats/psi4/input.py | 2 +- tests/test_psi4.py | 9 +++++++++ 2 files changed, 10 insertions(+), 1 deletion(-) diff --git a/dpdata/formats/psi4/input.py b/dpdata/formats/psi4/input.py index 3959cb753..f9eb18fde 100644 --- a/dpdata/formats/psi4/input.py +++ b/dpdata/formats/psi4/input.py @@ -12,7 +12,7 @@ }} set basis {basis:s} set gradient_write on -G, wfn = gradient("WB97M-D3BJ", return_wfn=True) +G, wfn = gradient("{method:s}", return_wfn=True) wfn.energy() wfn.gradient().print_out() """ diff --git a/tests/test_psi4.py b/tests/test_psi4.py index 5454fb5aa..bea485554 100644 --- a/tests/test_psi4.py +++ b/tests/test_psi4.py @@ -95,3 +95,12 @@ def test_psi4_input(self): """ ), ) + + def test_psi4_input_uses_requested_method(self): + system = dpdata.LabeledSystem("psi4/psi4.out", fmt="psi4/out") + with tempfile.NamedTemporaryFile("r") as f: + system.to_psi4_inp(f.name, method="hf", basis="sto-3g") + content = f.read() + + self.assertIn('G, wfn = gradient("hf", return_wfn=True)', content) + self.assertNotIn('G, wfn = gradient("WB97M-D3BJ", return_wfn=True)', content)