Pytest-cov uses a large amount of memory in CI jobs

.github/workflows/ci.yml

@@ -36,6 +36,7 @@ jobs:
       - name: Install and Test
         run: ./.github/workflows/run_ci.sh
       - name: Upload to codecov
+        if: matrix.python-version == "3.8"
         uses: codecov/[email protected]
         with:
           token: ${{secrets.CODECOV_TOKEN}}
@@ -71,7 +72,7 @@ jobs:
             echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > .pyscf_conf.py && \
             echo "dftd3_DFTD3PATH = './pyscf/lib/deps/lib'" >> .pyscf_conf.py && \
             echo "scf_hf_SCF_mute_chkfile = True" >> .pyscf_conf.py && \
-            ulimit -s 20000 && /opt/python/${{ matrix.pyver }}/bin/pytest pyscf/ --ignore=pyscf/adc --ignore=pyscf/pbc/df --ignore=pyscf/pbc/cc -s -c setup.cfg --cov-report xml --cov-report term --cov-config .coveragerc --cov pyscf'
+            ulimit -s 20000 && /opt/python/${{ matrix.pyver }}/bin/pytest pyscf/ --ignore=pyscf/adc --ignore=pyscf/pbc/df --ignore=pyscf/pbc/cc -s -c setup.cfg pyscf'
 
   macos-build:
     runs-on: macos-latest

.github/workflows/ci_linux/python_deps.sh

@@ -1,13 +1,12 @@
 #!/usr/bin/env bash
 python -m pip install --upgrade pip
-pip install "numpy!=1.16,!=1.17" "scipy!=1.5" h5py pytest pytest-cov
+pip install "numpy!=1.16,!=1.17" "scipy!=1.5" h5py pytest pytest-cov pytest-timer
 pip install pyberny
 pip install spglib
 
 version=$(python -c 'import sys; version=sys.version_info[:2]; print("{0}.{1}".format(*version))')
 if [ $version != '3.12' ]; then
     pip install geometric
-    pip install pytest-timer
 fi
 
 #cppe

.github/workflows/ci_macos/python_deps.sh

@@ -1,10 +1,14 @@
 #!/usr/bin/env bash
 python -m pip install --upgrade pip
 pip install "numpy!=1.16,!=1.17" scipy h5py pytest pytest-cov pytest-timer
-pip install pyberny geometric
+pip install pyberny
 
 #cppe
 version=$(python -c 'import sys; version=sys.version_info[:2]; print("{0}.{1}".format(*version))')
-if [ $version != '2.7' ] && [ $version != '3.5' ]; then
+if [ $version != '3.12' ]; then
+    pip install geometric
+fi
+
+if [ $version != '3.5' ]; then
     pip install cppe
 fi

.github/workflows/run_tests.sh

@@ -7,5 +7,11 @@ echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > .pyscf_conf.py
 echo "dftd3_DFTD3PATH = './pyscf/lib/deps/lib'" >> .pyscf_conf.py
 echo "scf_hf_SCF_mute_chkfile = True" >> .pyscf_conf.py
 
-pytest pyscf/ -s -c setup.cfg \
+version=$(python -c 'import sys; print("{0}.{1}".format(*sys.version_info[:2]))')
+# pytest-cov on Python 3.12 consumes huge memory
+if [ "$RUNNER_OS" == "Linux" ] && [ $version != "3.12" ]; then
+  pytest pyscf/ -s -c setup.cfg \
     --cov-report xml --cov-report term --cov-config .coveragerc --cov pyscf
+else
+  pytest pyscf/ -s -c setup.cfg pyscf
+fi