Improved/fixed functional data

cyllab · Sep 11, 2022 · 47802b3 · 47802b3
1 parent f2d1669
commit 47802b3
Show file tree

Hide file tree

Showing 4 changed files with 12 additions and 12 deletions.
diff --git a/ccinput/calculation.py b/ccinput/calculation.py
@@ -136,7 +136,6 @@ def __init__(
         self.constraints = constraints
 
         if name is None:
-            print(file)
             if file is None:
                 self.name = "calc"
             else:

diff --git a/ccinput/constants.py b/ccinput/constants.py
@@ -386,12 +386,12 @@ class CalcType(Enum):
     "b1lyp": [],
     "b3lyp": [],
     "bhandhlyp": [],
-    "camb3lyp ": [],
+    "camb3lyp": [],
     "lcblyp": [],
     "o3lyp": [],
     "x3lyp": [],
     "wb2plyp": [],
-    "wb2gpplyp ": [],
+    "wb2gpplyp": [],
     "b1p": [],
     "b3p": [],
     "g1lyp": [],
@@ -424,13 +424,14 @@ class CalcType(Enum):
     "wb97xd3": [],
     "wb97xv": [],
     "wb97xd3bj": [],
+    "b98": [],
     "tpssh": [],
     "tpss0": [],
     "b2plyp": [],
-    "mpw2plyp ": [],
-    "b2gpplyp ": [],
-    "b2kplyp ": [],
-    "b2tplyp ": [],
+    "mpw2plyp": [],
+    "b2gpplyp": [],
+    "b2kplyp": [],
+    "b2tplyp": [],
     "pwpb95": [],
     "b3p86": [],
     "hse06": ["hse1pbe"],
@@ -1562,6 +1563,7 @@ class CalcType(Enum):
         "wb97": "wB97",
         "wb97x": "wB97X",
         "wb97xd": "wB97XD",  # Gaussian says dispersion model D2, not D3
+        "b98": "B98",
         "camb3lyp": "CAM-B3LYP",
         "lcwhpbe": "LC-wHPBE",
         "tpssh": "TPSSH",
@@ -2462,7 +2464,7 @@ class CalcType(Enum):
         "ssb",  # ?
         "b3pw91",  # ?
         "bmk",
-        "cam-b3lyp",
+        "camb3lyp",
         "lcwpbe",  # ?
         "m052x",
         "m05",
@@ -2487,7 +2489,7 @@ class CalcType(Enum):
         "bmk",
         "bop",  # ?
         "bpbe",  # ?
-        "cam-b3lyp",
+        "camb3lyp",
         "lcwpbe",  # ?
         "mpw1b95",  # ?
         "mpwb1k",  # ?

diff --git a/ccinput/utilities.py b/ccinput/utilities.py
@@ -201,7 +201,9 @@ def get_abs_software(software):
 
 def get_abs_method(method):
     _method = indexify(method)
+    print(_method)
     for m in SYN_METHODS:
+        print(m, _method)
         if _method in SYN_METHODS[m] or _method == m:
             return m
     raise InvalidParameter(f"Unknown method: '{method}'")

diff --git a/ccinput/wrapper.py b/ccinput/wrapper.py
@@ -458,12 +458,9 @@ def get_input_from_args(args, default_params=None):
         xyzs = [parse_xyz_from_file(f) for f in args.file]
         files = args.file
         if len(args.file) > 1 or args.name is None:
-            print("A")
             names = [os.path.basename(f).split(".")[0] for f in args.file]
         else:
-            print("B")
             names = [args.name]
-        print(names)
 
         if args.output != "":
             head, tail = os.path.split(args.output)