reduce number of tests

tests/AdcMatrix_test.py

@@ -36,14 +36,15 @@
 from . import testcases
 
 
-test_cases = testcases.get_by_filename("h2o_sto3g", "cn_sto3g")
 h2o_sto3g = testcases.get_by_filename("h2o_sto3g").pop()
-cases = [(case.file_name, c) for case in test_cases for c in case.cases]
 methods = ["adc0", "adc1", "adc2", "adc2x", "adc3"]
 
 
+# Distinct implementations of the matrix equations only exist for the cases
+# "gen" and "cvs".
 @pytest.mark.parametrize("method", methods)
-@pytest.mark.parametrize("system,case", cases)
+@pytest.mark.parametrize("case", ["gen", "cvs"])
+@pytest.mark.parametrize("system", ["h2o_sto3g", "cn_sto3g"])
 class TestAdcMatrix:
     def load_matrix_data(self, system: str, case: str, method: str) -> dict:
         refdata = testdata_cache.adcc_data(
@@ -134,8 +135,8 @@ def test_compute_block(self, system: str, case: str, method: str):
 
 class TestAdcMatrixInterface:
     @pytest.mark.parametrize("method", methods)
-    @pytest.mark.parametrize("system,case",
-                             [("h2o_sto3g", c) for c in h2o_sto3g.cases])
+    @pytest.mark.parametrize("case", h2o_sto3g.cases)
+    @pytest.mark.parametrize("system", ["h2o_sto3g"])
     def test_properties(self, system: str, case: str, method: str):
         reference_state = testdata_cache.refstate(system=system, case=case)
         ground_state = adcc.LazyMp(reference_state)

tests/ExcitedStates_test.py

@@ -70,8 +70,8 @@ def test_excitation_view(self, system: str, case: str, method: str, kind: str):
                 else:
                     assert_allclose(ref, res)
 
-    def test_custom_excitation_energy_correctios(self, system: str, case: str,
-                                                 method: str, kind: str):
+    def test_custom_excitation_energy_corrections(self, system: str, case: str,
+                                                  method: str, kind: str):
         state = testdata_cache.adcc_states(
             system=system, method=method, kind=kind, case=case
         )

tests/ReferenceState_backends_test.py

@@ -41,11 +41,12 @@
 @pytest.mark.parametrize("backend", backends)
 def test_backends_import_reference_data(system: str, case: str, backend: str):
     system: testcases.TestCase = testcases.get_by_filename(system).pop()
-    if system.basis == "def2-tzvp" and system.name == "h2o" and \
-            backend == "veloxchem":
-        pytest.skip("VeloxChem does not support f-functions.")
-    if system.multiplicity == 2:
-        pytest.skip("VeloxChem does not support UHF.")
+
+    if backend == "veloxchem":
+        if system.basis == "def2-tzvp" and system.name == "h2o":
+            pytest.skip("VeloxChem does not support f-functions.")
+        if system.multiplicity != 1:
+            pytest.skip("VeloxChem does not support UHF.")
 
     compare_eri = "abs"
     if system.name == "cn":

tests/adc_pp/modified_transition_moments_test.py

@@ -34,7 +34,6 @@
 test_cases = testcases.get_by_filename(
     "h2o_sto3g", "h2o_def2tzvp", "cn_sto3g", "cn_ccpvdz"
 )
-assert all("gen" in case.cases and "cvs" in case.cases for case in test_cases)
 cases = [(case.file_name, c, kind)
          for case in test_cases for c in ["gen", "cvs"] for kind in case.kinds.pp]
 

tests/functionality_test.py

@@ -43,7 +43,7 @@
 )
 cases = [
     (case.file_name, c, kind)
-    for case in test_cases for c in case.cases for kind in case.kinds["pp"]
+    for case in test_cases for c in case.cases for kind in case.kinds.pp
 ]
 
 

tests/guess_test.py

@@ -343,7 +343,7 @@ def test_singles_h2o(self, method: str, case: str):
     @pytest.mark.parametrize("method", doubles_methods)
     @pytest.mark.parametrize("case", h2o_sto3g.cases)
     def test_doubles_h2o(self, method: str, case: str):
-        guesses = {  # fewer guesses available?
+        guesses = {  # fewer ocvv guesses available
             "fv-cvs": 4, "fc-fv-cvs": 3
         }
         self.base_test_no_spin_change(

tests/properties_test.py

@@ -33,14 +33,21 @@
 from . import testcases
 
 
-methods = ["adc0", "adc1", "adc2", "adc2x", "adc3"]
+# The density matrices are already tested in state_densities_test.py
+# -> here we only want to test the contraction of the densities with
+#    the operator matrices
+# -> independent of method, case (gen/cvs/fc/fv) and kind (singlet/triplet)
+# Actually, the tests should also be independent of the systems, because
+# we only load some already tested density and contract it with some operator.
+methods = ["adc2"]
 generators = ["adcman", "adcc"]
 
 test_cases = testcases.get_by_filename(
     "h2o_sto3g", "h2o_def2tzvp", "cn_sto3g", "cn_ccpvdz", "hf_631g"
 )
-cases = [(case.file_name, c, kind)
-         for case in test_cases for c in case.cases for kind in case.kinds.pp]
+cases = [(case.file_name, "gen", kind)
+         for case in test_cases
+         for kind in ["singlet", "any", "spin_flip"] if kind in case.kinds.pp]
 
 
 @pytest.mark.parametrize("method", methods)

tests/state_densities_test.py

@@ -34,11 +34,18 @@
 methods = ["adc0", "adc1", "adc2", "adc2x", "adc3"]
 generators = ["adcman", "adcc"]
 
+
+# There are only distinct density matrix implementations for the
+# "gen" and "cvs" cases
+# -> no need to test other cases (fc/fv)
+# -> independent of state kind (singlet/triplet)
 test_cases = testcases.get_by_filename(
     "h2o_sto3g", "h2o_def2tzvp", "cn_sto3g", "cn_ccpvdz", "hf_631g"
 )
 cases = [(case.file_name, c, kind)
-         for case in test_cases for c in case.cases for kind in case.kinds.pp]
+         for case in test_cases
+         for c in ["gen", "cvs"] if c in case.cases
+         for kind in ["singlet", "any", "spin_flip"] if kind in case.kinds.pp]
 
 
 @pytest.mark.parametrize("method", methods)