Added more tests for presets

cyllab · Mar 8, 2022 · 51a645f · 51a645f
1 parent 850320f
commit 51a645f
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diff --git a/ccinput/tests/presets/whitespace.preset b/ccinput/tests/presets/whitespace.preset
@@ -0,0 +1,7 @@
+{
+"software": "gaussian",
+"type": "opt",
+ "method": "HF",
+"basis_set": "Def2tzvp",
+	"version": "-"
+}
diff --git a/ccinput/tests/presets/winchars.preset b/ccinput/tests/presets/winchars.preset
@@ -0,0 +1,7 @@
+{
+    "software": "gaussian",
+    "type": "opt",
+    "method": "HF",
+    "basis_set": "Def2tzvp",
+    "version": "-"
+}
diff --git a/ccinput/tests/test_cli.py b/ccinput/tests/test_cli.py
@@ -12,6 +12,8 @@
 from contextlib import contextmanager, redirect_stdout
 from os import devnull
 
+PRESET_DIR = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'presets')
+
 @contextmanager
 def hide_cmd_output():
     with open(devnull, 'w') as gobble:
@@ -363,6 +365,38 @@ def test_d3bj_orca(self):
         line = "orca opt PBE0 -bs Def2SVP --xyz 'Cl 0 0 0' -n 1 --mem 1G -c -1 --d3bj"
         self.assertTrue(self.args_cmd_equivalent(args, line))
 
+    def test_load_preset_winchars(self):
+        presets.data_dir = PRESET_DIR
+        args = {
+            'software': "gaussian",
+            'type': "opt",
+            'method': "HF",
+            'basis_set': "def2tzvp",
+            'xyz': "Cl 0 0 0\n",
+            'nproc': 1,
+            'mem': "1G",
+            'charge': -1,
+        }
+
+        line = '--preset winchars --xyz "Cl 0 0 0" -c -1'
+        self.assertTrue(self.args_cmd_equivalent(args, line))
+
+    def test_load_preset_whitespace(self):
+        presets.data_dir = PRESET_DIR
+        args = {
+            'software': "gaussian",
+            'type': "opt",
+            'method': "HF",
+            'basis_set': "def2tzvp",
+            'xyz': "Cl 0 0 0\n",
+            'nproc': 1,
+            'mem': "1G",
+            'charge': -1,
+        }
+
+        line = '--preset whitespace --xyz "Cl 0 0 0" -c -1'
+        self.assertTrue(self.args_cmd_equivalent(args, line))
+
 class ManualCliTests(InputTests):
     def setUp(self):
         self.warnings = []
@@ -894,3 +928,5 @@ def test_save_and_load(self):
             line = 'Gaussian sp tpsstpss -bs ccpvdz -o calc.com --save my_preset --preset my_preset'
             with self.assertRaises(SystemExit):
                 cmd(cmd_line=line)
+
+