Testing conda

.github/workflows/quemb_unittest.yml

@@ -120,6 +120,8 @@ 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 .
 
@@ -141,8 +143,6 @@ jobs:
     - name: Install block2
       if: steps.restore-block2-cache.outputs.cache-hit != 'true'
       run: |
-        conda init
-        conda install pip
         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

tests/test_opt_requirements.txt

@@ -1,4 +1,4 @@
-# Optional dependencies for QuEmb's unit tests.
+# 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 testing the code
+# the additional (!) requirements for running the testsuite...
 # the dependencies of `quemb` itself are given in the setup.py
 pytest