Added support for --molden and --json output specifications in xtb

cyllab · Oct 8, 2023 · 2fdb981 · 2fdb981
1 parent c423769
commit 2fdb981
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Showing 3 changed files with 49 additions and 7 deletions.
diff --git a/ccinput/packages/orca.py b/ccinput/packages/orca.py
@@ -170,13 +170,19 @@ def handle_command(self):
 
             electrons -= self.calc.charge
 
-            if self.calc.multiplicity != 1:
-                raise InvalidParameter("Unimplemented multiplicity")
+            if self.calc.multiplicity == 1:
+                n_HOMO = (electrons // 2) - 1
+                n_LUMO = electrons // 2
+                n_LUMO1 = (electrons // 2) + 1
+                n_LUMO2 = (electrons // 2) + 2
+            elif self.calc.multiplicity == 2:
+                n_HOMO = ((electrons + 1) // 2) - 1
+                n_LUMO = (electrons + 1) // 2
+                n_LUMO1 = ((electrons + 1) // 2) + 1
+                n_LUMO2 = ((electrons + 1) // 2) + 2
 
-            n_HOMO = int(electrons / 2) - 1
-            n_LUMO = int(electrons / 2)
-            n_LUMO1 = int(electrons / 2) + 1
-            n_LUMO2 = int(electrons / 2) + 2
+            else:
+                raise InvalidParameter("Unimplemented multiplicity")
 
             mo_block = f"""%plots
                         dim1 45

diff --git a/ccinput/packages/xtb.py b/ccinput/packages/xtb.py
@@ -227,6 +227,10 @@ def handle_specifications(self):
                     self.cmd_arguments += "--squick "
                 elif ss[0] == "mquick":
                     self.cmd_arguments += "--mquick "
+                elif ss[0] == "molden":
+                    self.cmd_arguments += "--molden "
+                elif ss[0] == "json":
+                    self.cmd_arguments += "--json "
                 elif ss[0] == "concerted":
                     if self.calc.type not in [
                         CalcType.CONSTR_OPT,
@@ -237,7 +241,7 @@ def handle_specifications(self):
                     self.concerted_scan = True
 
                 else:
-                    raise InvalidParameter("Invalid specification")
+                    raise InvalidParameter("Invalid specification: {ss}")
             elif len(ss) == 2:
                 if ss[0] == "o" or ss[0] == "opt":
                     if ss[1] not in [

diff --git a/ccinput/tests/test_xtb.py b/ccinput/tests/test_xtb.py
@@ -847,3 +847,35 @@ def test_unavailable_calc_type(self):
 
         with self.assertRaises(ImpossibleCalculation):
             xtb = self.generate_calculation(**params)
+
+    def test_molden_output(self):
+        params = {
+            "type": "Geometrical Optimisation",
+            "file": "Cl.xyz",
+            "software": "xtb",
+            "charge": "-1",
+            "specifications": "--molden",
+        }
+
+        xtb = self.generate_calculation(**params)
+
+        REF = "xtb Cl.xyz --opt tight --chrg -1 --molden"
+
+        self.assertTrue(self.is_equivalent(REF, xtb.command))
+        self.assertTrue(self.is_equivalent("", xtb.input_file))
+
+    def test_json_output(self):
+        params = {
+            "type": "Geometrical Optimisation",
+            "file": "Cl.xyz",
+            "software": "xtb",
+            "charge": "-1",
+            "specifications": "--JSon",
+        }
+
+        xtb = self.generate_calculation(**params)
+
+        REF = "xtb Cl.xyz --opt tight --chrg -1 --json"
+
+        self.assertTrue(self.is_equivalent(REF, xtb.command))
+        self.assertTrue(self.is_equivalent("", xtb.input_file))