diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 8370eb64..9af0095f 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -134,18 +134,19 @@ jobs: uses: actions/cache/restore@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ runner.OS }}-block2-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-block2-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} - name: Install block2 if: steps.restore-block2-cache.outputs.cache-hit != 'true' run: | - pip install mkl==2025.0.1 - pip install pybind11 + conda install mkl==2025.0.1 + conda install pybind11 pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . + echo $LD_LIBRARY_PATH - name: Save block2 Cache id: save-block2-cache