[DNM] Add general linear fit target

.github/workflows/examples-ci.yaml

@@ -31,7 +31,7 @@ jobs:
         fail-fast: false
         matrix:
           os: [macOS-12, ubuntu-latest]
-          python-version: ["3.10", "3.11"]
+          python-version: ["3.11", "3.12"]
           pydantic-version: ["2"]
           include-rdkit: [true]
           include-openeye: [false]

devtools/conda-envs/examples_env.yaml

@@ -22,6 +22,8 @@ dependencies:
   - openff-toolkit >=0.11.1
   - openff-units
   - openff-recharge
+  - openff-qcsubmit
+  - psi4
   - pydantic <3
   - rdkit
 
@@ -37,6 +39,9 @@ dependencies:
   # parallelism
   - dask-jobqueue
 
+  # compatibility
+  - apsw >=3.42
+
 
   # CI
   - nbval

docs/CHANGELOG.md

@@ -19,6 +19,9 @@ The rules for this file:
 ### Authors
 - [@lilyminium]
 
+### Added
+- General linear fit target and example (PR #131)
+
 ### Changed
 - Removed unused, undocumented code paths, and updated docs (PR #132)
 

examples/README.md

@@ -6,3 +6,4 @@ The following examples are available in [the OpenFF NAGL repository](https://git
 
 * [prepare-dataset](https://github.com/openforcefield/openff-nagl/tree/main/examples/prepare-dataset) - Prepare a dataset for training, validating or testing NAGL models from a list of SMILES and the OpenFF Toolkit
 * [train-gnn-notebook](https://github.com/openforcefield/openff-nagl/tree/main/examples/train-gnn-notebook) - Architect, train, and use a simple GCN partial charge model on an alkane test dataset
+* [train-electric-field](https://github.com/openforcefield/openff-nagl/tree/main/examples/train-gnn-to-electric-field) - Prepare a dataset from QM data, set up training and validation sets, create a GNN and train to electric field data

examples/train-gnn-to-electric-field/.gitignore

@@ -0,0 +1,3 @@
+lightning_logs
+tmp.pkl
+api.qcarchive.molssi.org_443

examples/train-gnn-to-electric-field/input-env.yaml

@@ -0,0 +1,16 @@
+name: train-gnn-to-electric-field
+
+channels:
+  - conda-forge
+
+dependencies:
+  - openff-qcsubmit
+  - openff-recharge ==0.5.2
+  - psi4
+
+  - jupyter
+  - tqdm
+  - pip
+
+  - pip:
+    - git+https://github.com/openforcefield/openff-nagl.git@main