Merge pull request #104 from BoothGroup/ci_update

Adds bare run, drops 3.7, adds 3.11 to CI
BoothGroup · Jun 22, 2023 · 43395d6 · 43395d6
2 parents 5627e55 + f3024a6
commit 43395d6
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Showing 7 changed files with 80 additions and 3 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -8,18 +8,18 @@ on:
     - cron: '0 2 * * *'
 
 jobs:
-  build:
+  full:
     name: python ${{ matrix.python-version }} on ${{ matrix.os }}
     runs-on: ${{ matrix.os }}
 
     strategy:
       fail-fast: false
       matrix:
         include:
-          - {python-version: "3.7", os: ubuntu-latest, documentation: False}
           - {python-version: "3.8", os: ubuntu-latest, documentation: True}
           - {python-version: "3.9", os: ubuntu-latest, documentation: False}
           - {python-version: "3.10", os: ubuntu-latest, documentation: False}
+          - {python-version: "3.11", os: ubuntu-latest, documentation: False}
 
     steps:
       - uses: actions/checkout@v2
@@ -34,7 +34,7 @@ jobs:
         run: |
           python -m pip install wheel --user
           python -m pip install setuptools --upgrade --user
-          python -m pip install .[dmet] --user
+          python -m pip install .[dmet,ebcc] --user
       - name: Run unit tests
         run: |
           python -m pip install pytest pytest-cov --user
@@ -61,3 +61,29 @@ jobs:
           force_orphan: true
         if: ${{ matrix.documentation && github.ref == 'refs/heads/master' && github.event_name != 'schedule' }}
 
+  bare:
+    name: python 3.8 on ubuntu-latest with no optional dependencies
+    runs-on: ubuntu-latest
+
+    strategy:
+      fail-fast: false
+
+    steps:
+      - uses: actions/checkout@v2
+      - name: Set up Python 3.8
+        uses: actions/setup-python@v2
+        with:
+          python-version: 3.8
+      - name: Upgrade pip
+        run: |
+          python -m pip install --upgrade pip
+      - name: Install Vayesta
+        run: |
+          python -m pip install wheel --user
+          python -m pip install setuptools --upgrade --user
+          python -m pip install . --user
+      - name: Run unit tests
+        run: |
+          python -m pip install pytest pytest-cov --user
+          python .github/workflows/run_tests.py
+
diff --git a/vayesta/tests/dmet/test_hubbard.py b/vayesta/tests/dmet/test_hubbard.py
@@ -1,3 +1,5 @@
+import sys
+import pytest
 import unittest
 from vayesta import dmet
 from vayesta.tests.common import TestCase
@@ -8,6 +10,13 @@ class HubbardDMETTests(TestCase):
     PLACES_ENERGY = 6
     CONV_TOL = 1e-8
 
+    @classmethod
+    def setUpClass(cls):
+        try:
+            import cvxpy
+        except ImportError:
+            pytest.skip("Requires cvxpy")
+
     def _test_converged(self, emb, known_values=None):
         """Test that the DMET has converged.
         """

diff --git a/vayesta/tests/dmet/test_molecule.py b/vayesta/tests/dmet/test_molecule.py
@@ -1,3 +1,5 @@
+import sys
+import pytest
 import unittest
 from vayesta import dmet
 from vayesta.tests.common import TestCase
@@ -12,6 +14,10 @@ class MoleculeTest(TestCase):
 
     @classmethod
     def setUpClass(cls):
+        try:
+            import cvxpy
+        except ImportError:
+            pytest.skip("Requires cvxpy")
         cls.mf = testsystems.h6_sto6g.rhf()
 
     @classmethod

diff --git a/vayesta/tests/edmet/test_dfedmet_hubbard.py b/vayesta/tests/edmet/test_dfedmet_hubbard.py
@@ -1,3 +1,5 @@
+import sys
+import pytest
 import unittest
 
 from vayesta import edmet
@@ -8,6 +10,13 @@
 class HubbardDFEDMETTests(TestCase):
     PLACES_ENERGY = 9
 
+    @classmethod
+    def setUpClass(cls):
+        try:
+            import cvxpy
+        except ImportError:
+            pytest.skip("Requires cvxpy")
+
     def _test_energy(self, emb, dfedmet, known_values):
         """Test that the energy contributions match a known value and the non-density fitted value.
         """

diff --git a/vayesta/tests/edmet/test_dfedmet_molecule.py b/vayesta/tests/edmet/test_dfedmet_molecule.py
@@ -1,3 +1,5 @@
+import sys
+import pytest
 import unittest
 
 import vayesta
@@ -9,6 +11,13 @@ class MolecularDFEDMETTest(TestCase):
     ENERGY_PLACES = 8
     CONV_TOL = 1e-9
 
+    @classmethod
+    def setUpClass(cls):
+        try:
+            import cvxpy
+        except ImportError:
+            pytest.skip("Requires cvxpy")
+
     def _test_energy(self, emb, known_values):
         """Tests that the energy matfhes a known values.
         """

diff --git a/vayesta/tests/edmet/test_edmet_hubbard.py b/vayesta/tests/edmet/test_edmet_hubbard.py
@@ -1,3 +1,5 @@
+import sys
+import pytest
 import unittest
 
 from vayesta import edmet
@@ -8,6 +10,13 @@
 class EDMET_Hubbard_Tests(TestCase):
     PLACES_ENERGY = 6
 
+    @classmethod
+    def setUpClass(cls):
+        try:
+            import cvxpy
+        except ImportError:
+            pytest.skip("Requires cvxpy")
+
     def _test_energy(self, emb, known_values):
         """Test that the energy matches a known value.
         """

diff --git a/vayesta/tests/edmet/test_edmet_molecule.py b/vayesta/tests/edmet/test_edmet_molecule.py
@@ -1,3 +1,5 @@
+import sys
+import pytest
 import unittest
 
 import vayesta
@@ -10,6 +12,13 @@ class MolecularEDMETTest(TestCase):
     ENERGY_PLACES = 7
     CONV_TOL = 1e-9
 
+    @classmethod
+    def setUpClass(cls):
+        try:
+            import cvxpy
+        except ImportError:
+            pytest.skip("Requires cvxpy.")
+
     def _test_energy(self, emb, known_values):
         """Tests that the energy matfhes a known values.
         """