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fix(psi4): honor requested input method #1006

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Merged
njzjz merged 1 commit into from
Jul 2, 2026
+10 −1
Merged

fix(psi4): honor requested input method #1006

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2 changes: 1 addition & 1 deletion dpdata/formats/psi4/input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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()
"""
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9 changes: 9 additions & 0 deletions tests/test_psi4.py
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Expand Up @@ -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)
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