Changed for a better fix for the custom basis set bug

cyllab · Feb 2, 2023 · bc3344d · bc3344d
1 parent 7df0cee
commit bc3344d
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Showing 2 changed files with 82 additions and 1 deletion.
diff --git a/ccinput/calculation.py b/ccinput/calculation.py
@@ -240,7 +240,7 @@ def __init__(
         dict_cbs = {}
 
         for _entry in custom_basis_sets.split(";"):
-            entry = _entry.strip()
+            entry = _entry.replace(" ", "")
             if entry == "":
                 continue
             sentry = entry.split("=")

diff --git a/ccinput/tests/test_gaussian.py b/ccinput/tests/test_gaussian.py
@@ -1489,6 +1489,87 @@ def test_gen_bs_space(self):
 
         self.assertTrue(self.is_equivalent(REF, inp.input_file))
 
+    def test_gen_bs_space_middle(self):
+        params = {
+            "nproc": 8,
+            "mem": "10000MB",
+            "type": "Geometrical Optimisation",
+            "file": "ethanol.xyz",
+            "software": "Gaussian",
+            "charge": "0",
+            "method": "B3LYP",
+            "basis_set": "6-31+G(d,p)",
+            "custom_basis_sets": "O = Def2 -T ZVPD;",
+        }
+
+        inp = self.generate_calculation(**params)
+
+        REF = """
+        %chk=ethanol.chk
+        %nproc=8
+        %mem=10000MB
+        #p opt B3LYP/Gen
+
+        File created by ccinput
+
+        0 1
+        C         -1.31970       -0.64380        0.00000
+        H         -0.96310       -1.65260        0.00000
+        H         -0.96310       -0.13940       -0.87370
+        H         -2.38970       -0.64380        0.00000
+        C         -0.80640        0.08220        1.25740
+        H         -1.16150        1.09160        1.25640
+        H         -1.16470       -0.42110        2.13110
+        O          0.62360        0.07990        1.25870
+        H          0.94410        0.53240        2.04240
+
+        C H 0
+        6-31+G(d,p)
+        ****
+        O     0
+        S    6   1.00
+          27032.3826310              0.21726302465D-03
+           4052.3871392              0.16838662199D-02
+            922.32722710             0.87395616265D-02
+            261.24070989             0.35239968808D-01
+             85.354641351            0.11153519115
+             31.035035245            0.25588953961
+        S    2   1.00
+             12.260860728            0.39768730901
+              4.9987076005           0.24627849430
+        S    1   1.00
+              1.1703108158           1.0000000
+        S    1   1.00
+              0.46474740994          1.0000000
+        S    1   1.00
+              0.18504536357          1.0000000
+        S    1   1.00
+              0.70288026270D-01      1.0000000
+        P    4   1.00
+             63.274954801            0.60685103418D-02
+             14.627049379            0.41912575824D-01
+              4.4501223456           0.16153841088
+              1.5275799647           0.35706951311
+        P    1   1.00
+              0.52935117943           .44794207502
+        P    1   1.00
+              0.17478421270           .24446069663
+        P    1   1.00
+              0.51112745706D-01      1.0000000
+        D    1   1.00
+              2.31400000             1.0000000
+        D    1   1.00
+              0.64500000             1.0000000
+        D    1   1.00
+              0.14696477366          1.0000000
+        F    1   1.00
+              1.42800000             1.0000000
+        ****
+
+        """
+
+        self.assertTrue(self.is_equivalent(REF, inp.input_file))
+
     def test_irrelevant_gen_bs(self):
         params = {
             "nproc": 8,