Cheaper test variants for Github Actions

.github/workflows/quemb_unittest.yml

@@ -116,7 +116,8 @@ jobs:
     - name: Test with pytest
       run: |
         cd tests
-        QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml
+        QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --durations=0 --durations-min=1.0 --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml
+        # If --duration=0, pytest reports all tests that took longer than what was given with durations-min=[time in seconds]
 
 
     - name: Upload pytest junit results

src/quemb/kbe/pbe.py

@@ -60,7 +60,7 @@ def __init__(
         nproc: int = 1,
         ompnum: int = 4,
         iao_val_core: bool = True,
-        exxdiv: str = "ewald",
+        exxdiv: str | None = "ewald",
         kpts: list[list[float]] | None = None,
         cderi: PathLike | None = None,
         iao_wannier: bool = False,

tests/chem_dm_kBE_test.py

@@ -6,6 +6,7 @@
 Author(s): Shaun Weatherly
 """
 
+import os
 import unittest
 
 from numpy import eye
@@ -43,9 +44,14 @@ def test_kc2_sto3g_be1_chempot(self) -> None:
         cell.build()
 
         self.periodic_test(
-            cell, kpt, "be1", "C2 (kBE1)", "autogen", -74.64695833012868, only_chem=True
+            cell, kpt, "be1", "C2 (kBE1)", "autogen", -102.16547952, only_chem=True
         )
 
+    @unittest.skipIf(libdmet is None, "Module `libdmet` not imported correctly.")
+    @unittest.skipIf(
+        os.getenv("QUEMB_SKIP_EXPENSIVE_TESTS") == "true",
+        "Skipped expensive tests for QuEmb.",
+    )
     def test_kc4_sto3g_be2_density(self) -> None:
         kpt = [1, 1, 1]
         cell = gto.Cell()
@@ -73,8 +79,42 @@ def test_kc4_sto3g_be2_density(self) -> None:
             "be2",
             "C4 (kBE2)",
             "autogen",
-            -149.4085332249809,
+            -204.44557767,
+            only_chem=False,
+        )
+
+    @unittest.skipIf(libdmet is None, "Module `libdmet` not imported correctly.")
+    def test_kc4_sto3g_be2_mp2density(self) -> None:
+        kpt = [1, 1, 2]
+        cell = gto.Cell()
+
+        a = 10.0
+        b = 10.0
+        c = 5.68
+
+        lat = eye(3)
+        lat[0, 0] = a
+        lat[1, 1] = b
+        lat[2, 2] = c
+
+        cell.a = lat
+        cell.atom = [["C", (0.0, 0.0, i * 1.42)] for i in range(4)]
+
+        cell.unit = "Angstrom"
+        cell.basis = "sto-3g"
+        cell.verbose = 0
+        cell.build()
+
+        self.periodic_test(
+            cell,
+            kpt,
+            "be2",
+            "C4 (kBE2, MP2/frozen core)",
+            "autogen",
+            -120.87412293,
+            solver="MP2",
             only_chem=False,
+            frozen_core=True,
         )
 
     def periodic_test(
@@ -86,7 +126,9 @@ def periodic_test(
         frag_type,
         target,
         delta=1e-4,
+        solver="CCSD",
         only_chem=True,
+        frozen_core=False,
     ) -> None:
         kpts = cell.make_kpts(kpt, wrap_around=True)
         mydf = df.GDF(cell, kpts)
@@ -99,10 +141,14 @@ def periodic_test(
         kmf.kernel()
 
         kfrag = fragpart(
-            be_type=be_type, mol=cell, frag_type=frag_type, kpt=kpt, frozen_core=True
+            be_type=be_type,
+            mol=cell,
+            frag_type=frag_type,
+            kpt=kpt,
+            frozen_core=frozen_core,
         )
-        mykbe = BE(kmf, kfrag, kpts=kpts)
-        mykbe.optimize(solver="CCSD", only_chem=only_chem)
+        mykbe = BE(kmf, kfrag, kpts=kpts, exxdiv=None)
+        mykbe.optimize(solver=solver, only_chem=only_chem)
 
         self.assertAlmostEqual(
             mykbe.ebe_tot,

tests/chempot_molBE_test.py

@@ -24,11 +24,13 @@ def test_h8_sto3g_ben(self):
         mol.charge = 0.0
         mol.spin = 0.0
         mol.build()
+        mf = scf.RHF(mol)
+        mf.kernel()
         self.molecular_restricted_test(
-            mol, "be2", "H8 (BE2)", "hchain_simple", -4.30628355, only_chem=True
+            mol, mf, "be2", "H8 (BE2)", "hchain_simple", -4.30628355, only_chem=True
         )
         self.molecular_restricted_test(
-            mol, "be3", "H8 (BE3)", "hchain_simple", -4.30649890, only_chem=True
+            mol, mf, "be3", "H8 (BE3)", "hchain_simple", -4.30649890, only_chem=True
         )
 
     def test_octane_sto3g_ben(self):
@@ -40,18 +42,18 @@ def test_octane_sto3g_ben(self):
         mol.charge = 0.0
         mol.spin = 0.0
         mol.build()
+        mf = scf.RHF(mol)
+        mf.kernel()
         self.molecular_restricted_test(
-            mol, "be2", "Octane (BE2)", "autogen", -310.33471581, only_chem=True
+            mol, mf, "be2", "Octane (BE2)", "autogen", -310.33471581, only_chem=True
         )
         self.molecular_restricted_test(
-            mol, "be3", "Octane (BE3)", "autogen", -310.33447096, only_chem=True
+            mol, mf, "be3", "Octane (BE3)", "autogen", -310.33447096, only_chem=True
         )
 
     def molecular_restricted_test(
-        self, mol, be_type, test_name, frag_type, target, delta=1e-4, only_chem=True
+        self, mol, mf, be_type, test_name, frag_type, target, delta=1e-4, only_chem=True
     ):
-        mf = scf.RHF(mol)
-        mf.kernel()
         fobj = fragpart(frag_type=frag_type, be_type=be_type, mol=mol)
         mybe = BE(mf, fobj)
         mybe.optimize(solver="CCSD", method="QN", only_chem=only_chem)