From a3f6b0ecc305d1976eeaa041fb52b6a734fdd3df Mon Sep 17 00:00:00 2001 From: Colton Hicks Date: Wed, 19 May 2021 15:50:28 -0700 Subject: [PATCH 1/3] Get compute program from InputSpecification instead of keywords for berny optimizer --- qcengine/procedures/berny.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/qcengine/procedures/berny.py b/qcengine/procedures/berny.py index 242f440c4..e280de2ff 100644 --- a/qcengine/procedures/berny.py +++ b/qcengine/procedures/berny.py @@ -54,7 +54,7 @@ def compute(self, input_data: "OptimizationInput", config: "TaskConfig") -> "Opt input_data = input_data.dict() geom_qcng = input_data["initial_molecule"] comput = {**input_data["input_specification"], "molecule": geom_qcng} - program = input_data["keywords"].pop("program") + program = comput.pop("program") trajectory = [] output_data = input_data.copy() try: From 1156a60d1a7633c7b669cb97f433f1bec8daefb9 Mon Sep 17 00:00:00 2001 From: Colton Hicks Date: Wed, 19 May 2021 18:19:39 -0700 Subject: [PATCH 2/3] Update test --- qcengine/tests/test_procedures.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/qcengine/tests/test_procedures.py b/qcengine/tests/test_procedures.py index e0b5dcd5e..b9838d873 100644 --- a/qcengine/tests/test_procedures.py +++ b/qcengine/tests/test_procedures.py @@ -85,7 +85,7 @@ def test_berny_stdout(input_data): input_data["initial_molecule"] = qcng.get_molecule("water") input_data["input_specification"]["model"] = {"method": "HF", "basis": "sto-3g"} - input_data["keywords"]["program"] = "psi4" + input_data["input_specification"]["keywords"] = {"program": "psi4"} input_data = OptimizationInput(**input_data) From c48d205bd182ab4a10eca76571e69ae42a721751 Mon Sep 17 00:00:00 2001 From: Colton Hicks Date: Wed, 19 May 2021 18:27:57 -0700 Subject: [PATCH 3/3] pop from input_specification["keywords"] --- qcengine/procedures/berny.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/qcengine/procedures/berny.py b/qcengine/procedures/berny.py index e280de2ff..e48151fb4 100644 --- a/qcengine/procedures/berny.py +++ b/qcengine/procedures/berny.py @@ -54,7 +54,7 @@ def compute(self, input_data: "OptimizationInput", config: "TaskConfig") -> "Opt input_data = input_data.dict() geom_qcng = input_data["initial_molecule"] comput = {**input_data["input_specification"], "molecule": geom_qcng} - program = comput.pop("program") + program = comput["keywords"].pop("program") trajectory = [] output_data = input_data.copy() try: