try again adcc

MolSSI · Aug 1, 2023 · ae518d5 · ae518d5
1 parent 276c825
commit ae518d5
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Showing 2 changed files with 10 additions and 7 deletions.
diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
@@ -100,6 +100,12 @@ jobs:
       run: |
         qcore --accept-license
 
+    - name: Special Config - QCElemental Dep
+      if: (matrix.cfg.label == 'ADCC')
+      run: |
+        conda remove qcelemental --force
+        python -m pip install qcelemental>=0.26.0 --no-deps
+
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75
     - name: Special Config - QCEngine Dep

diff --git a/devtools/conda-envs/adcc.yaml b/devtools/conda-envs/adcc.yaml
@@ -1,20 +1,17 @@
 name: test
 channels:
   #- adcc
-  - psi4/label/dev
   - conda-forge
-  - defaults
+  - nodefaults
 dependencies:
-  - conda-forge::adcc>=0.15.7
-  - psi4
-  - blas=*=mkl  # not needed but an example of disuading solver from openblas and old psi
+  - adcc>=0.15.7
+  - psi4>=1.8.1
 
   # Core
   - python
-  - pyyaml
   - py-cpuinfo
   - psutil
-  - qcelemental >=0.26.0
+  - qcelemental >=0.24.0
   - pydantic>=2
   - msgpack-python