Increased the default CREST RMSD threshold

cyllab · Apr 23, 2023 · 49dca17 · 49dca17
1 parent ae79d1c
commit 49dca17
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Showing 3 changed files with 10 additions and 10 deletions.
diff --git a/ccinput/packages/xtb.py b/ccinput/packages/xtb.py
@@ -175,7 +175,7 @@ def handle_specifications(self):
         iterations = -1
         method = "gfn2-xtb"
         opt_level = "tight"
-        rthr = 0.6
+        rthr = 2.0
         ewin = 6
         cmd_arguments = ""
 

diff --git a/ccinput/tests/test_cli.py b/ccinput/tests/test_cli.py
@@ -708,7 +708,7 @@ def test_crest_commandline(self):
 
         self.assertTrue(self.is_equivalent(INPUT_REF, objs[0].input_file))
         self.assertEqual(
-            objs[0].command, "crest ethanol.xyz -cinp input -rthr 0.6 -ewin 6"
+            objs[0].command, "crest ethanol.xyz -cinp input -rthr 2.0 -ewin 6"
         )
 
     @patch("ccinput.utilities.warn")

diff --git a/ccinput/tests/test_xtb.py b/ccinput/tests/test_xtb.py
@@ -360,7 +360,7 @@ def test_conformational_search(self):
 
         xtb = self.generate_calculation(**params)
 
-        REF = "crest ethanol.xyz -rthr 0.6 -ewin 6"
+        REF = "crest ethanol.xyz -rthr 2.0 -ewin 6"
 
         self.assertTrue(self.is_equivalent(REF, xtb.command))
 
@@ -408,7 +408,7 @@ def test_constrained_conformational_search1(self):
 
         xtb = self.generate_calculation(**params)
 
-        REF = "crest ethanol.xyz -cinp input -rthr 0.6 -ewin 6"
+        REF = "crest ethanol.xyz -cinp input -rthr 2.0 -ewin 6"
         self.assertTrue(self.is_equivalent(REF, xtb.command))
 
         INPUT = """$constrain
@@ -431,7 +431,7 @@ def test_constrained_conformational_search2(self):
 
         xtb = self.generate_calculation(**params)
 
-        REF = "crest ethanol.xyz -cinp input -rthr 0.6 -ewin 6"
+        REF = "crest ethanol.xyz -cinp input -rthr 2.0 -ewin 6"
         self.assertTrue(self.is_equivalent(REF, xtb.command))
 
         INPUT = """$constrain
@@ -455,7 +455,7 @@ def test_constrained_conformational_search3(self):
 
         xtb = self.generate_calculation(**params)
 
-        REF = "crest ethanol.xyz -cinp input -rthr 0.6 -ewin 6"
+        REF = "crest ethanol.xyz -cinp input -rthr 2.0 -ewin 6"
         self.assertTrue(self.is_equivalent(REF, xtb.command))
 
         INPUT = """$constrain
@@ -479,7 +479,7 @@ def test_constrained_conformational_search4(self):
 
         xtb = self.generate_calculation(**params)
 
-        REF = "crest ethanol.xyz -cinp input -rthr 0.6 -ewin 6"
+        REF = "crest ethanol.xyz -cinp input -rthr 2.0 -ewin 6"
         self.assertTrue(self.is_equivalent(REF, xtb.command))
 
         INPUT = """$constrain
@@ -503,7 +503,7 @@ def test_constrained_conformational_search5(self):
 
         xtb = self.generate_calculation(**params)
 
-        REF = "crest ethanol.xyz -cinp input -rthr 0.6 -ewin 6"
+        REF = "crest ethanol.xyz -cinp input -rthr 2.0 -ewin 6"
         self.assertTrue(self.is_equivalent(REF, xtb.command))
 
         INPUT = """$constrain
@@ -528,7 +528,7 @@ def test_constrained_conformational_search_named_output(self):
 
         xtb = self.generate_calculation(**params)
 
-        REF = "crest ethanol.xyz -cinp inp -rthr 0.6 -ewin 6"
+        REF = "crest ethanol.xyz -cinp inp -rthr 2.0 -ewin 6"
         self.assertTrue(self.is_equivalent(REF, xtb.command))
 
         INPUT = """$constrain
@@ -563,7 +563,7 @@ def test_constrained_conformational_search_equals(self):
 
         xtb = self.generate_calculation(**params)
 
-        REF = "crest ethanol.xyz -cinp input -rthr 0.6 -ewin 6"
+        REF = "crest ethanol.xyz -cinp input -rthr 2.0 -ewin 6"
         self.assertTrue(self.is_equivalent(REF, xtb.command))
 
         INPUT = """$constrain