This hopefully fixes the B3LYP tests remotely

XanaduAI · Sep 11, 2023 · 19b76b7 · 19b76b7
1 parent d347e12
commit 19b76b7
Show file tree

Hide file tree

Showing 3 changed files with 6 additions and 0 deletions.
diff --git a/.github/workflows/install_and_test.yml b/.github/workflows/install_and_test.yml
@@ -23,6 +23,9 @@ jobs:
       - name: Install extra example dependencies
         run: |
           pip install -e ".[examples]"
+      - name: Set environment variables for tests
+        run: |
+            PYSCF_CONFIG_FILE=".github/workflows/pyscf_conf.py"
       - name: Run unit tests
         run: |
             pytest -v tests/unit/test_eigenproblem.py

diff --git a/.github/workflows/pyscf_conf.py b/.github/workflows/pyscf_conf.py
@@ -0,0 +1 @@
+B3LYP_WITH_VWN5 = True
diff --git a/tests/integration/test_classical_functionals.py b/tests/integration/test_classical_functionals.py
@@ -118,6 +118,8 @@ def test_lyp(mol):
 test_lyp(mol)
 
 #### B3LYP ####
+# This test will only pass if you set B3LYP_WITH_VWN5 = True in pyscf_conf.py.
+# See pyscf_conf.py in .github/workflows
 @pytest.mark.parametrize("mol", mols)
 def test_b3lyp(mol):
     mf = dft.UKS(mol)