add backwards compatibility for dftd4

qcengine/programs/empirical_dispersion_resources.py

@@ -5,6 +5,7 @@
 from typing import Dict, List, Optional, Union
 
 from ..exceptions import InputError
+from pkg_resources import parse_version
 
 ## ==> Dispersion Aliases and Parameters <== ##
 
@@ -901,6 +902,18 @@
     },
 }
 
+try:
+    from dftd4 import __version__ as d4_version
+
+    new_d4_api = parse_version(d4_version) >= parse_version("3.5.0")
+except ModuleNotFoundError:
+    new_d4_api = False
+
+# different defaults for dftd4 versions < 3.5.0
+if new_d4_api is False:
+    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"]:
@@ -974,15 +987,17 @@ 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
 
 
 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:
 

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("dftd", "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),