Added concerted xtb scans

ccinput/packages/xtb.py

@@ -33,6 +33,7 @@ def __init__(self, calc):
  self.input_file = ""
  self.specifications = ""
  self.force_constant = 1.0
+ self.concerted_scan = False
  self.confirmed_specifications = ""
 
  if self.calc.type not in self.EXECUTABLES:
@@ -111,8 +112,17 @@ def handle_constraints_scan(self):
  if cmd.scan:
  self.has_scan = True
 
+ if self.concerted_scan and (
+ not self.has_scan or len(self.calc.constraints) < 2
+ ):
+ raise InvalidParameter(
+ "The concerted mode only influences scans with multiple coordinates"
+ )
+
  if self.has_scan:
  self.input_file += "$scan\n"
+ if self.concerted_scan:
+ self.input_file += "mode=concerted\n"
  for counter, cmd in enumerate(self.calc.constraints):
  if cmd.scan:
  self.input_file += f"{counter+1}: {cmd.start_d:.2f}, {cmd.end_d:.2f}, {cmd.num_steps}\n"
@@ -217,6 +227,15 @@ def handle_specifications(self):
  self.cmd_arguments += "--squick "
  elif ss[0] == "mquick":
  self.cmd_arguments += "--mquick "
+ elif ss[0] == "concerted":
+ if self.calc.type not in [
+ CalcType.CONSTR_OPT,
+ ]:
+ raise InvalidParameter(
+ f"Invalid specification for calculation type: {ss[0]}"
+ )
+ self.concerted_scan = True
+
  else:
  raise InvalidParameter("Invalid specification")
  elif len(ss) == 2:

ccinput/tests/test_xtb.py

@@ -258,6 +258,56 @@ def test_scan_auto(self):
  """
  self.assertTrue(self.is_equivalent(INPUT, xtb.input_file))
 
+ def test_scan_two_coordinates(self):
+ params = {
+ "type": "Constrained Optimisation",
+ "file": "ethanol.xyz",
+ "software": "xtb",
+ "constraints": "Scan_9_1.4_10/1_2;Scan_9_1.4_10/2_3",
+ }
+
+ xtb = self.generate_calculation(**params)
+
+ REF = "xtb ethanol.xyz --opt tight --input input"
+
+ self.assertTrue(self.is_equivalent(REF, xtb.command))
+
+ INPUT = """$constrain
+ force constant=1.0
+ distance: 1, 2, auto
+ distance: 2, 3, auto
+ $scan
+ 1: 9.00, 1.40, 10
+ 2: 9.00, 1.40, 10
+ """
+ self.assertTrue(self.is_equivalent(INPUT, xtb.input_file))
+
+ def test_scan_two_coordinates_concerted(self):
+ params = {
+ "type": "Constrained Optimisation",
+ "file": "ethanol.xyz",
+ "software": "xtb",
+ "constraints": "Scan_9_1.4_10/1_2;Scan_9_1.4_10/2_3",
+ "specifications": "--concerted",
+ }
+
+ xtb = self.generate_calculation(**params)
+
+ REF = "xtb ethanol.xyz --opt tight --input input"
+
+ self.assertTrue(self.is_equivalent(REF, xtb.command))
+
+ INPUT = """$constrain
+ force constant=1.0
+ distance: 1, 2, auto
+ distance: 2, 3, auto
+ $scan
+ mode=concerted
+ 1: 9.00, 1.40, 10
+ 2: 9.00, 1.40, 10
+ """
+ self.assertTrue(self.is_equivalent(INPUT, xtb.input_file))
+
  def test_constrained_opt_no_constraint(self):
  params = {
  "type": "Constrained Optimisation",
@@ -266,7 +316,42 @@ def test_constrained_opt_no_constraint(self):
  }
 
  with self.assertRaises(InvalidParameter):
- xtb = self.generate_calculation(**params)
+ self.generate_calculation(**params)
+
+ def test_freeze_concerted_exception(self):
+ params = {
+ "type": "Constrained Optimisation",
+ "file": "ethanol.xyz",
+ "software": "xtb",
+ "constraints": "Freeze_9_1.4_10;Freeze_9_1.4_10",
+ "specifications": "--concerted",
+ }
+
+ with self.assertRaises(InvalidParameter):
+ self.generate_calculation(**params)
+
+ def test_scan_single_coordinate_concerted_exception(self):
+ params = {
+ "type": "Constrained Optimisation",
+ "file": "ethanol.xyz",
+ "software": "xtb",
+ "constraints": "Scan_9_1.4_10/1_2;",
+ "specifications": "--concerted",
+ }
+
+ with self.assertRaises(InvalidParameter):
+ self.generate_calculation(**params)
+
+ def test_opt_concerted_exception(self):
+ params = {
+ "type": "Geometrical Optimisation",
+ "file": "ethanol.xyz",
+ "software": "xtb",
+ "specifications": "--concerted",
+ }
+
+ with self.assertRaises(InvalidParameter):
+ self.generate_calculation(**params)
 
  def test_freeze(self):
  params = {