add new gCP levels and extend D4 defaults

MolSSI · Jan 5, 2023 · fa94eae · fa94eae
1 parent c68b547
commit fa94eae
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Showing 2 changed files with 23 additions and 2 deletions.
diff --git a/qcengine/programs/empirical_dispersion_resources.py b/qcengine/programs/empirical_dispersion_resources.py
@@ -881,7 +881,17 @@
         "bibtex": "Caldeweyher:2019:154122",
         "doi": "10.1063/1.5090222150",
         "default": collections.OrderedDict(
-            [("a1", 1.0), ("a2", 1.0), ("alp", 16.0), ("s6", 1.0), ("s8", 1.0), ("s9", 1.0)]
+            [
+                ("a1", 1.0),
+                ("a2", 1.0),
+                ("alp", 16.0),
+                ("s6", 1.0),
+                ("s8", 1.0),
+                ("s9", 1.0),
+                ("ga", 3.0),
+                ("gc", 2.0),
+                ("wf", 6.0),
+            ]
         ),
         "definitions": {
             # D4 parameters loaded below from authoritative source below. Keep a couple for reference
@@ -968,6 +978,11 @@ def get_params(entry: dict, base: dict, defaults: list) -> dict:
 
 
 dashcoeff["d4bjeeqatm"]["definitions"].update(_get_d4bj_definitions())
+# defaults ga, gc, wf are not in the toml parameter file and need to be provided by qcengine
+for k, v in dashcoeff["d4bjeeqatm"]["definitions"].items():
+    dashcoeff["d4bjeeqatm"]["definitions"][k]["params"]["ga"] = 3.0
+    dashcoeff["d4bjeeqatm"]["definitions"][k]["params"]["gc"] = 2.0
+    dashcoeff["d4bjeeqatm"]["definitions"][k]["params"]["wf"] = 6.0
 
 try:
 

diff --git a/qcengine/programs/gcp.py b/qcengine/programs/gcp.py
@@ -160,6 +160,13 @@ def build_input(
             # thus code blocks with FILE below are not used yet.
             # 'file',
         ]
+        # some methods not available in legacy version
+        mctc_gcp_levels = ["B973C", "R2SCAN3C"]
+
+        executable = self._defaults["name"].lower()
+        if executable == "mctc-gcp":
+            available_levels.extend(mctc_gcp_levels)
+
         available_levels = [f.upper() for f in available_levels]
         # temp until actual options object
         method = input_model.model.method.upper()
@@ -169,7 +176,6 @@ def build_input(
         # Need 'real' field later and that's only guaranteed for molrec
         molrec = qcel.molparse.from_schema(input_model.molecule.dict())
 
-        executable = self._defaults["name"].lower()
         calldash = {"gcp": "-", "mctc-gcp": "--"}[executable]
 
         command = [executable, "gcp_geometry.xyz", calldash + "level", method]