From 6390ac85ef914351f53aec6a7abe62ec8bf0ea5f Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 1 Dec 2023 16:12:14 -0500 Subject: [PATCH] legacy dftd3, too --- qcengine/programs/dftd3.py | 6 +++--- qcengine/programs/tests/test_canonical_config.py | 3 ++- qcengine/programs/tests/test_canonical_fields.py | 3 ++- 3 files changed, 7 insertions(+), 5 deletions(-) diff --git a/qcengine/programs/dftd3.py b/qcengine/programs/dftd3.py index 2f67fcfee..67726f7c3 100644 --- a/qcengine/programs/dftd3.py +++ b/qcengine/programs/dftd3.py @@ -77,7 +77,7 @@ def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicRe dexe["outfiles"]["stdout"] = dexe["stdout"] dexe["outfiles"]["stderr"] = dexe["stderr"] dexe["outfiles"]["input"] = job_inputs["infiles"][".dftd3par.local"] - dexe["outfiles"]["dftd3_geometry.xyz"] = job_inputs["infiles"]["dftd3_geometry.xyz"] + dexe["outfiles"]["dftd3_geometry.tmol"] = job_inputs["infiles"]["dftd3_geometry.tmol"] output_model = self.parse_output(dexe["outfiles"], input_model) else: @@ -133,7 +133,7 @@ def build_input( molrec = qcel.molparse.from_schema(input_model.molecule.dict()) # jobrec['molecule']['real'] = molrec['real'] - command = ["dftd3", "dftd3_geometry.xyz"] + command = ["dftd3", "dftd3_geometry.tmol"] if input_model.driver == "gradient": command.append("-grad") if input_model.extras["info"]["dashlevel"] == "atmgr": @@ -147,7 +147,7 @@ def build_input( ".dftd3par.local": dftd3_coeff_formatter( input_model.extras["info"]["dashlevel"], input_model.extras["info"]["dashparams"] ), - "dftd3_geometry.xyz": qcel.molparse.to_string(molrec, dtype="xyz", units="Angstrom", ghost_format=""), + "dftd3_geometry.tmol": qcel.molparse.to_string(molrec, dtype="turbomole", units="Bohr", ghost_format=""), } return { diff --git a/qcengine/programs/tests/test_canonical_config.py b/qcengine/programs/tests/test_canonical_config.py index 278b28915..b22c3d985 100644 --- a/qcengine/programs/tests/test_canonical_config.py +++ b/qcengine/programs/tests/test_canonical_config.py @@ -190,7 +190,8 @@ def test_local_options_scratch(program, model, keywords): # a scratch file (preferrably output) expected after job if scratch not cleaned up scratch_sample = { "cfour": "*/NEWFOCK", - "dftd3": "*/dftd3_geometry.xyz", # no outfiles + # "dftd3": "*/dftd3_geometry.xyz", # no outfiles + "dftd3": "*/dftd3_geometry.tmol", # no outfiles "gamess": "*/gamess.dat", # "gcp": "*/gcp_geometry.xyz", # no outfiles # "mctc-gcp": "*/gcp_geometry.xyz", # no outfiles diff --git a/qcengine/programs/tests/test_canonical_fields.py b/qcengine/programs/tests/test_canonical_fields.py index 79cfd4115..271525d0a 100644 --- a/qcengine/programs/tests/test_canonical_fields.py +++ b/qcengine/programs/tests/test_canonical_fields.py @@ -67,7 +67,8 @@ def test_protocol_native(program, model, keywords, native): all_ref = { "cfour": ("GRD", rf"1.0+\s+0.0+\s+0.0+\s+0.03"), - "dftd3": ("dftd3_geometry.xyz", rf"H\s+0.0+\s+0.0+\s+0.34"), + # "dftd3": ("dftd3_geometry.xyz", rf"H\s+0.0+\s+0.0+\s+0.34"), + "dftd3": ("dftd3_geometry.tmol", rf"\s+0.0+\s+0.0+\s+0.650+\s+h"), "gamess": ("gamess.dat", rf"CLOSED SHELL ORBITALS --- GENERATED AT"), # "gcp": ("gcp_geometry.tmol", rf"H\s+0.0+\s+0.0+\s+0.34"), # "mctc-gcp": ("gcp_geometry.tmol", rf"H\s+0.0+\s+0.0+\s+0.34"),