[DNM] Try adding fast psi4 integration test

.github/workflows/CI.yaml

@@ -19,9 +19,10 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [ubuntu-latest, macOS-latest]
-        python-version: [3.8]
-        openeye: [true, false]
+        os: [ubuntu-latest]
+        #os: [ubuntu-latest, macOS-latest]
+        python-version: ["3.10"]
+        openeye: [true]
         integration: [true]
 
     env:
@@ -35,8 +36,9 @@ jobs:
         uses: mamba-org/provision-with-micromamba@main
         with:
           environment-file: devtools/conda-envs/test-env.yaml
-          extra-specs: |
-            python=${{ matrix.python-version }}
+          channel-priority: "flexible"
+          #extra-specs: |
+          #  python=${{ matrix.python-version }}
 
       - name: Install with AmberTools
         if: ${{ matrix.openeye == false }}
@@ -66,22 +68,19 @@ jobs:
           conda info
           conda list
 
-      - name: Run Tests
-        shell: bash -l {0}
-        run: |
-          pytest -v --cov=openff --cov-config=setup.cfg openff/bespokefit/tests --cov-report=xml
+      #- name: Run Tests
+      #  shell: bash -l {0}
+      #  run: |
+      #    pytest -v --cov=openff --cov-config=setup.cfg openff/bespokefit/tests --cov-report=xml
 
-      - name: Codecov
-        uses: codecov/[email protected]
-        with:
-          file: ./coverage.xml
-          fail_ci_if_error: false
+      #- name: Codecov
+      #  uses: codecov/[email protected]
+      #  with:
+      #    file: ./coverage.xml
+      #    fail_ci_if_error: false
 
       - name: Run Integration Tests
         if: ${{ matrix.integration == true }}
         shell: bash -l {0}
         run: |
-          openff-bespoke executor run --smiles                 'CC'               \
-                                      --workflow               'default'          \
-                                      --default-qc-spec        xtb gfn2xtb none   \
-                                      --target-torsion         '[C:1]-[C:2]'
+          openff-bespoke executor run --smiles "CC"  --target-torsion         '[C:1]-[C:2]'  --workflow-file openff/bespokefit/data/test/miscellaneous/fast-psi4-workflow.yaml 

devtools/conda-envs/no_openeye.yaml

@@ -1,8 +1,9 @@
 name: bespokefit-no-openeye
 
 channels:
+  - psi4
   - conda-forge
-  - nodefaults
+  - defaults
 
 dependencies:
 
@@ -35,7 +36,7 @@ dependencies:
     # Optional
   - forcebalance
   - openff-fragmenter-base
-  - xtb-python
+  - psi4
 
     ### Bespoke dependencies
 

devtools/conda-envs/test-env.yaml

@@ -1,9 +1,10 @@
 name: bespokefit-test
 
 channels:
-  - openeye
+  - psi4
   - conda-forge
-  - nodefaults
+  - openeye
+  - defaults
 
 dependencies:
 
@@ -20,11 +21,11 @@ dependencies:
   - rich
   - click
   - click-option-group
-  - rdkit
+  #- rdkit
   - openff-utilities
-  - openff-toolkit-base >=0.11.3
+  - openff-toolkit-base >=0.12
   - openff-forcefields
-  - openff-interchange
+  - openff-interchange-base >=0.2.3
   - openff-units
   - openff-qcsubmit
   - openmm >=7.6.0
@@ -34,9 +35,9 @@ dependencies:
   - importlib_metadata >=4
 
     # Optional
-  - forcebalance
+  - forcebalance =1.9.5
   - openff-fragmenter-base
-  - xtb-python
+  - psi4 >=1.5
   - openeye-toolkits
 
     ### Bespoke dependencies

openff/bespokefit/data/test/miscellaneous/fast-psi4-workflow.yaml

@@ -0,0 +1,47 @@
+default_qc_specs:
+- basis: STO-3G
+  implicit_solvent: null
+  keywords: null
+  maxiter: 200
+  method: hf
+  program: psi4
+  scf_properties:
+  - dipole
+  - quadrupole
+  - wiberg_lowdin_indices
+  - mayer_indices
+  spec_description: Standard OpenFF optimization quantum chemistry specification.
+  spec_name: default
+  store_wavefunction: none
+initial_force_field: openff_unconstrained-2.0.0.offxml
+target_templates:
+- attenuate_weights: true
+  calculation_specification:
+    grid_spacing: 90
+    model:
+      basis: sto-3g
+      method: hf
+    n_conformers: 1
+    optimization_spec:
+      check: 0
+      constraints: {}
+      convergence_set: GAU_LOOSE
+      coordsys: dlc
+      enforce: 0.1
+      epsilon: 0.0
+      maxiter: 300
+      molcnv: false
+      program: geometric
+      qccnv: true
+      reset: true
+      tmax: 0.3
+      trust: 0.1
+    program: psi4
+    scan_range: null
+    type: torsion1d
+  energy_cutoff: 10.0
+  energy_denominator: 1.0
+  extras: {}
+  reference_data: null
+  type: TorsionProfile
+  weight: 1.0

openff/bespokefit/utilities/molecule.py

@@ -93,10 +93,10 @@ def canonical_order_atoms(molecule: Molecule):
 
     molecule = molecule.remap(atom_map, current_to_new=True)
 
-    if "atom_map" in molecule.properties:
-        molecule.properties["atom_map"] = {
-            atom_map[i]: j for i, j in molecule.properties["atom_map"].items()
-        }
+    # if "atom_map" in molecule.properties:
+    #     molecule.properties["atom_map"] = {
+    #         atom_map[i]: j for i, j in molecule.properties["atom_map"].items()
+    #     }
 
     return molecule