update gCP levels and extend D4 defaults (#393)

* add new gCP levels and extend D4 defaults * add backwards compatibility for dftd4 * Update gcp.py * Update qcengine/testing.py Co-authored-by: Sebastian Ehlert <[email protected]> * fix no d4 error * Update qcengine/programs/empirical_dispersion_resources.py Co-authored-by: Sebastian Ehlert <[email protected]> * Update qcengine/programs/empirical_dispersion_resources.py Co-authored-by: Sebastian Ehlert <[email protected]> * qcel parse_version --------- Co-authored-by: Lori A. Burns <[email protected]> Co-authored-by: Sebastian Ehlert <[email protected]>
MolSSI · Aug 10, 2023 · 8c9f0ab · 8c9f0ab
1 parent 5935117
commit 8c9f0ab
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diff --git a/qcengine/programs/empirical_dispersion_resources.py b/qcengine/programs/empirical_dispersion_resources.py
@@ -5,6 +5,7 @@
 from typing import Dict, List, Optional, Union
 
 from ..exceptions import InputError
+from qcelemental.util import parse_version
 
 ## ==> Dispersion Aliases and Parameters <== ##
 
@@ -881,7 +882,17 @@
         "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
@@ -891,6 +902,18 @@
     },
 }
 
+try:
+    from dftd4 import __version__ as d4_version
+
+    new_d4_api = parse_version(d4_version) >= parse_version("3.5.0")
+except (ModuleNotFoundError, ImportError):
+    new_d4_api = False
+
+# different defaults for dftd4 versions < 3.5.0
+if not new_d4_api:
+    dashcoeff["d4bjeeqatm"]["default"] = collections.OrderedDict(
+        [("a1", 1.0), ("a2", 1.0), ("alp", 16.0), ("s6", 1.0), ("s8", 1.0), ("s9", 1.0)]
+    )
 
 # for d3*atm, only skeleton entries with metadata defined above. below copies in parameters from d3*2b
 for d in ["d3zero", "d3bj", "d3mzero", "d3mbj", "d3op"]:
@@ -964,6 +987,13 @@ def get_params(entry: dict, base: dict, defaults: list) -> dict:
         except KeyError:
             continue
 
+    # defaults ga, gc, wf are not in the toml parameter file and need to be provided by qcengine
+    if new_d4_api:
+        for entry in definitions.keys():
+            definitions[entry]["params"]["ga"] = 3.0
+            definitions[entry]["params"]["gc"] = 2.0
+            definitions[entry]["params"]["wf"] = 6.0
+
     return definitions
 
 

diff --git a/qcengine/programs/gcp.py b/qcengine/programs/gcp.py
@@ -160,16 +160,25 @@ 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()
         if method not in available_levels:
-            raise InputError(f"GCP does not have method: {method}")
+            if method in mctc_gcp_levels and executable == "gcp":
+                raise InputError(f"GCP does not have method {method} but MCTC-GCP does.")
+            else:
+                raise InputError(f"GCP does not have method: {method}")
 
         # 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]

diff --git a/qcengine/testing.py b/qcengine/testing.py
@@ -157,6 +157,7 @@ def get_job(self):
     "dftd3": which("dftd3", return_bool=True),
     "dftd3_321": is_program_new_enough("dftd3", "3.2.1"),
     "dftd4": which_import("dftd4", return_bool=True),
+    "dftd4_350": is_program_new_enough("dftd4", "3.5.0"),
     "s-dftd3": which_import("dftd3", return_bool=True),
     "qcore": is_program_new_enough("qcore", "0.8.9"),
     "gamess": which("rungms", return_bool=True),