regular testing lanes

MolSSI · Nov 8, 2024 · a7f030b · a7f030b
1 parent 907aa0d
commit a7f030b
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diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
@@ -21,112 +21,112 @@ jobs:
       fail-fast: false
       matrix:
         cfg:
-          ##- conda-env: psi
-          ##  python-version: 3.7
-          ##  label: Psi4-1.5
-          ##  runs-on: ubuntu-latest
-          ##  pytest: ""
-          ##  Note: removed Sep 2024 b/c too hard to reconcile w/pyd v2
-
-          #- conda-env: psi-nightly
-          #  python-version: "3.10"
-          #  label: Psi4-1.6
+          #- conda-env: psi
+          #  python-version: 3.7
+          #  label: Psi4-1.5
           #  runs-on: ubuntu-latest
           #  pytest: ""
+          #  Note: removed Sep 2024 b/c too hard to reconcile w/pyd v2
 
-          #- conda-env: psi-cf
-          #  python-version: "3.12"
-          #  label: Psi4-1.8
-          #  runs-on: windows-latest
-          #  pytest: "-k 'not (hes2 or qchem)'"
+          - conda-env: psi-nightly
+            python-version: "3.10"
+            label: Psi4-1.6
+            runs-on: ubuntu-latest
+            pytest: ""
 
-          #- conda-env: torchani
-          #  python-version: 3.8
-          #  label: ANI
-          #  runs-on: ubuntu-latest
-          #  pytest: ""
+          - conda-env: psi-cf
+            python-version: "3.12"
+            label: Psi4-1.8
+            runs-on: windows-latest
+            pytest: "-k 'not (hes2 or qchem)'"
 
-          #- conda-env: openmm
-          #  python-version: 3.8
-          #  label: OpenMM
-          #  runs-on: ubuntu-latest
-          #  pytest: ""
+          - conda-env: torchani
+            python-version: 3.8
+            label: ANI
+            runs-on: ubuntu-latest
+            pytest: ""
 
-          #- conda-env: xtb
-          #  python-version: "3.10"
-          #  label: xTB
+          - conda-env: openmm
+            python-version: 3.8
+            label: OpenMM
+            runs-on: ubuntu-latest
+            pytest: ""
+
+          - conda-env: xtb
+            python-version: "3.10"
+            label: xTB
+            runs-on: ubuntu-latest
+            pytest: ""
+
+          #- conda-env: qcore
+          #  python-version: 3.7
+          #  label: QCore
           #  runs-on: ubuntu-latest
           #  pytest: ""
+          #  Note: removed Sep 2024 b/c too hard to reconcile w/pyd v2. Manby approves.
 
-          ##- conda-env: qcore
-          ##  python-version: 3.7
-          ##  label: QCore
-          ##  runs-on: ubuntu-latest
-          ##  pytest: ""
-          ##  Note: removed Sep 2024 b/c too hard to reconcile w/pyd v2. Manby approves.
+          - conda-env: nwchem
+            python-version: 3.8
+            label: NWChem70
+            runs-on: ubuntu-20.04
+            pytest: ""
+            # formerly NWChem v6.6 with python-version: 3.6 & runs-on: ubuntu-16.04 but ubuntu env retired by GH Sep 2021
 
-          #- conda-env: nwchem
-          #  python-version: 3.8
-          #  label: NWChem70
-          #  runs-on: ubuntu-20.04
-          #  pytest: ""
-          #  # formerly NWChem v6.6 with python-version: 3.6 & runs-on: ubuntu-16.04 but ubuntu env retired by GH Sep 2021
+          - conda-env: nwchem-cf
+            python-version: 3.12
+            label: NWChem
+            runs-on: ubuntu-latest
+            pytest: ""
 
-          #- conda-env: nwchem-cf
-          #  python-version: 3.12
-          #  label: NWChem
-          #  runs-on: ubuntu-latest
-          #  pytest: ""
+          - conda-env: mrchem
+            python-version: 3.8
+            label: MRChem
+            runs-on: ubuntu-latest
+            pytest: ""
 
-          #- conda-env: mrchem
-          #  python-version: 3.8
-          #  label: MRChem
-          #  runs-on: ubuntu-latest
-          #  pytest: ""
+          - conda-env: adcc
+            python-version: 3.8
+            label: ADCC
+            runs-on: ubuntu-latest
+            pytest: ""
 
-          #- conda-env: adcc
-          #  python-version: 3.8
-          #  label: ADCC
-          #  runs-on: ubuntu-latest
-          #  pytest: ""
+          - conda-env: opt-disp
+            python-version: 3.8
+            label: optimization-dispersion
+            runs-on: ubuntu-latest
+            pytest: ""
 
-          #- conda-env: opt-disp
-          #  python-version: 3.8
-          #  label: optimization-dispersion
-          #  runs-on: ubuntu-latest
-          #  pytest: ""
+          - conda-env: opt-disp-cf
+            python-version: 3.11
+            label: optimization-dispersion
+            runs-on: windows-latest
+            pytest: "-k 'not (hes2 or qchem)'"
 
-          #- conda-env: opt-disp-cf
-          #  python-version: 3.11
-          #  label: optimization-dispersion
+            # 3.13
+          #- conda-env: disp-win
+          #  python-version: 3.12
+          #  label: disp-win
           #  runs-on: windows-latest
-          #  pytest: "-k 'not (hes2 or qchem)'"
+          #  pytest: ""
 
-            # 3.13
-          - conda-env: disp-win
-            python-version: 3.12
-            label: disp-win
-            runs-on: windows-latest
+          - conda-env: mace
+            python-version: "3.10"
+            label: MACE
+            runs-on: ubuntu-latest
             pytest: ""
 
-          #- conda-env: mace
-          #  python-version: "3.10"
-          #  label: MACE
-          #  runs-on: ubuntu-latest
-          #  pytest: ""
+          - conda-env: aimnet2
+            python-version: 3.11
+            label: AIMNET2
+            runs-on: ubuntu-latest
+            pytest: ""
 
-          #- conda-env: aimnet2
-          #  python-version: 3.11
-          #  label: AIMNET2
-          #  runs-on: ubuntu-latest
+          #- conda-env: nwchem
+          #  python-version: "3.10"
+          #  label: TeraChem
+          #  runs-on: ubuntu-20.04
           #  pytest: ""
 
-          ##- conda-env: nwchem
-          ##  python-version: "3.10"
-          ##  label: TeraChem
-          ##  runs-on: ubuntu-20.04
-          ##  pytest: ""
-
     name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
     runs-on: ${{ matrix.cfg.runs-on }}
 

diff --git a/qcengine/programs/empirical_dispersion_resources.py b/qcengine/programs/empirical_dispersion_resources.py
@@ -1011,14 +1011,6 @@ def _get_d3_definitions(dashlevel: str) -> dict:
         the data returned by dftd3 into the right shape to make qcng happy.
         """
 
-        from dftd3.parameters import get_data_file_name
-
-        ans = get_data_file_name()
-        print(f"{ans=}")
-        import os
-
-        print(f"{os.path.isfile(ans)=}")
-        # sys.exit(4)
         from dftd3.parameters import get_all_damping_params
 
         # The names here are the subset allowed by qcng with the names used in dftd3