Added sanity tests and fixed a bug with multiple custom basis sets in…

… ORCA

ccinput/packages/orca.py

@@ -316,7 +316,7 @@ def handle_custom_basis_sets(self):
                 # TODO: handle auxiliary basis sets
 
             if success:
-                custom_bs += _custom_bs.strip()
+                custom_bs += _custom_bs
             else:
                 bs = bse.get_basis(
                     bs_keyword, fmt="ORCA", elements=[el_num], header=False
@@ -334,7 +334,7 @@ def handle_custom_basis_sets(self):
                     custom_bs += "end"
 
         if custom_bs != "":
-            self.blocks.append(BS_TEMPLATE.format(custom_bs))
+            self.blocks.append(BS_TEMPLATE.format(custom_bs.strip()))
 
     def handle_xyz(self):
         lines = [i + "\n" for i in clean_xyz(self.calc.xyz).split("\n") if i != ""]

ccinput/tests/structures/Me2I_cation.xyz

@@ -0,0 +1,11 @@
+9
+Title
+C         -4.08000        1.73450        0.00000
+H         -3.72330        0.72570        0.00000
+H         -3.72330        2.23890       -0.87370
+H         -5.15000        1.73460        0.00000
+I         -3.38000        2.72450        1.71460
+C         -3.38010        0.90580        2.76470
+H         -2.69410        0.22710        2.30250
+H         -3.08250        1.07890        3.77780
+H         -4.36370        0.48490        2.74880

ccinput/tests/test_orca.py

@@ -1418,6 +1418,60 @@ def test_opt_DFT_custom_bs_ecp(self):
 
         self.assertTrue(self.is_equivalent(REF, inp.input_file))
 
+    def test_opt_DFT_two_custom_bs_ecp(self):
+        params = {
+            "nproc": 8,
+            "type": "Geometrical Optimisation",
+            "file": "Ph2I_cation.xyz",
+            "software": "ORCA",
+            "charge": "+1",
+            "method": "B3LYP",
+            "basis_set": "6-31+G(d,p)",
+            "custom_basis_sets": "I=Def2-TZVPD;H=Def2-TZVP",
+        }
+
+        inp = self.generate_calculation(**params)
+
+        REF = """
+        !OPT B3LYP 6-31+G(d,p)
+        *xyz 1 1
+        C         -3.06870       -2.28540        0.00000
+        C         -1.67350       -2.28540        0.00000
+        C         -0.97600       -1.07770        0.00000
+        C         -1.67360        0.13090       -0.00120
+        C         -3.06850        0.13080       -0.00170
+        C         -3.76610       -1.07740       -0.00070
+        H         -3.61840       -3.23770        0.00040
+        H         -1.12400       -3.23790        0.00130
+        H          0.12370       -1.07760        0.00060
+        H         -1.12340        1.08300       -0.00130
+        H         -4.86570       -1.07720       -0.00090
+        I         -4.11890        1.94920       -0.00350
+        C         -4.64360        2.85690       -1.82310
+        C         -3.77180        3.76300       -2.42740
+        C         -5.86360        2.55380       -2.42750
+        C         -4.12020        4.36650       -3.63560
+        H         -2.81040        4.00240       -1.95030
+        C         -6.21180        3.15650       -3.63650
+        H         -6.55070        1.83950       -1.95140
+        C         -5.34050        4.06290       -4.24060
+        H         -3.43340        5.08120       -4.11170
+        H         -7.17360        2.91710       -4.11310
+        H         -5.61500        4.53870       -5.19320
+        *
+        %basis
+        NewGTO I "Def2-TZVPD" end
+        NewECP I "def2-ECP" end
+        NewGTO H "Def2-TZVP" end
+        end
+        %MaxCore 125
+        %pal
+        nprocs 8
+        end
+        """
+
+        self.assertTrue(self.is_equivalent(REF, inp.input_file))
+
     def test_opt_DFT_custom_bs_ecp_synonym(self):
         params = {
             "nproc": 8,

ccinput/tests/testing_utilities.py

@@ -1,9 +1,10 @@
 import os
 import shlex
+import subprocess
+import tempfile
 from unittest import TestCase
 
-from ccinput.wrapper import gen_obj
-from ccinput.wrapper import gen_input, get_input_from_args, get_parser
+from ccinput.wrapper import gen_obj, gen_input, get_input_from_args, get_parser
 
 
 class InputTests(TestCase):
@@ -77,3 +78,109 @@ def struct(self, name):
         return os.path.join(
             "/".join(__file__.split("/")[:-1]), "structures/", name + ".xyz"
         )
+
+
+class CalculationTests(InputTests):
+    def run_calc(self, **params):
+        obj = self.generate_calculation(**params)
+        with tempfile.TemporaryDirectory() as tmpdir:
+            self.run_software(obj, tmpdir)
+            return self.get_energy(os.path.join(tmpdir))
+
+    energies = []
+
+    def known_energy(self, E, params, fail=False):
+        if E == -1:
+            raise Exception("Invalid calculation")
+        for entry in self.energies:
+            if entry[1] == E:
+                if not fail:
+                    print("")
+                    print("Clash detected:")
+                    print(entry[0])
+                    print(params)
+                    print("")
+                return True
+
+        self.energies.append([params, E])
+        return False
+
+
+class GaussianCalculationTests(CalculationTests):
+    def run_software(self, obj, tmpdir):
+        with open(os.path.join(tmpdir, "calc.com"), "w") as out:
+            out.write(obj.input_file)
+
+        with open(os.path.join(tmpdir, "gaussian.log"), "w") as out:
+            ret = subprocess.run(
+                shlex.split("g16 calc.com"), cwd=tmpdir, stdout=out, stderr=out
+            )
+
+        if ret.returncode != 0:
+            print(f"Calculation ended with return code {ret.returncode}")
+
+    def get_energy(self, tmpdir):
+        path = os.path.join(tmpdir, "calc.log")
+        with open(path) as f:
+            lines = f.readlines()
+            ind = len(lines) - 1
+        while lines[ind].find("SCF Done") == -1:
+            ind -= 1
+        return float(lines[ind].split()[4])
+
+
+class OrcaCalculationTests(CalculationTests):
+    def run_software(self, obj, tmpdir):
+        with open(os.path.join(tmpdir, "calc.inp"), "w") as out:
+            out.write(obj.input_file)
+
+        with open(os.path.join(tmpdir, "calc.out"), "w") as out:
+            ret = subprocess.run(
+                shlex.split("orca calc.inp"), cwd=tmpdir, stdout=out, stderr=out
+            )
+
+        if ret.returncode != 0:
+            print(f"Calculation ended with return code {ret.returncode}")
+
+    def get_energy(self, tmpdir):
+        path = os.path.join(tmpdir, "calc.out")
+        with open(path) as f:
+            lines = f.readlines()
+            ind = len(lines) - 1
+
+        for line in lines:
+            print(line)
+        while lines[ind].find("FINAL SINGLE POINT ENERGY") == -1:
+            ind -= 1
+
+        return float(lines[ind].split()[4].strip())
+
+
+class XtbCalculationTests(CalculationTests):
+    def run_software(self, obj, tmpdir):
+        os.system(f"cp {obj.calc.file} {tmpdir}/{obj.get_output_name()}")
+
+        if obj.input_file != "":
+            with open(os.path.join(tmpdir, "input"), "w") as out:
+                out.write(obj.input_file)
+
+        with open(os.path.join(tmpdir, "calc.out"), "w") as out:
+            ret = subprocess.run(
+                shlex.split(obj.command), cwd=tmpdir, stdout=out, stderr=out
+            )
+
+        if ret.returncode != 0:
+            print(f"Calculation ended with return code {ret.returncode}")
+
+    def get_energy(self, tmpdir):
+        path = os.path.join(tmpdir, "calc.out")
+        with open(path) as f:
+            lines = f.readlines()
+            ind = len(lines) - 1
+
+        for line in lines:
+            print(line)
+        while lines[ind].find("TOTAL ENERGY") == -1:
+            ind -= 1
+
+        return float(lines[ind].split()[3].strip())