legacy dftd3, too

MolSSI · Dec 1, 2023 · 6390ac8 · 6390ac8
1 parent 53ce45b
commit 6390ac8
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Showing 3 changed files with 7 additions and 5 deletions.
diff --git 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
@@ -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
@@ -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"),