diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 839c54b..5da1898 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -120,8 +120,6 @@ jobs: - name: Install quemb if: steps.restore-quemb-cache.outputs.cache-hit != 'true' run: | - conda init - conda install pip pip install -r tests/test_requirements.txt pip install . @@ -143,7 +141,6 @@ jobs: - name: Install block2 if: steps.restore-block2-cache.outputs.cache-hit != 'true' run: | - pip install -r tests/test_opt_requirements.txt 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 chmod +x ${PYSCFHOME}/pyscf/dmrgscf/nevpt_mpi.py diff --git a/setup.py b/setup.py index 7bef7d4..8f50ac6 100644 --- a/setup.py +++ b/setup.py @@ -22,6 +22,8 @@ "numpy>=1.22.0", "scipy>=1.7.0", "pyscf>=2.0.0", + "block2", + "pyscf-dmrgscf @ git+https://github.com/pyscf/dmrgscf.git", "networkx", "matplotlib", "libdmet @ git+https://github.com/gkclab/libdmet_preview.git", diff --git a/tests/test_opt_requirements.txt b/tests/test_opt_requirements.txt index 34adb46..94e198f 100644 --- a/tests/test_opt_requirements.txt +++ b/tests/test_opt_requirements.txt @@ -1,4 +1 @@ # Optional dependencies for QuEmb's test suite. -block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ -git+https://github.com/pyscf/dmrgscf -mkl \ No newline at end of file diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index 180cca4..31e29db 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,3 +1,3 @@ -# the additional (!) requirements for running the testsuite... +# the additional (!) requirements for running the test suite... # the dependencies of `quemb` itself are given in the setup.py pytest