Testing setup

.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

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",

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

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