Make installable

.gitattributes

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+aimnet2/_version.py export-subst

.github/workflows/CI.yaml

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+name: CI
+
+on:
+  push:
+    branches:
+      - main
+  pull_request:
+    branches:
+      - main
+  schedule:
+    - cron: "0 0 * * *"
+  workflow_dispatch:
+
+defaults:
+  run:
+    shell: bash -l {0}
+
+jobs:
+  test:
+    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os:
+          - macOS-latest
+          - ubuntu-latest
+        python-version:
+          - "3.10"
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Install conda environment
+      uses: mamba-org/setup-micromamba@v1
+      with:
+        environment-file: devtools/conda-envs/test_env.yaml
+        create-args: >-
+          python=${{ matrix.python-version }}
+
+    - name: Install package
+      run: |
+        python -m pip install . 
+
+    - name: Run tests
+      run: |
+        pytest -v --color=yes pyaimnet2/tests/

MANIFEST.in

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+recursive-include pyaimnet2  *

README.md

@@ -27,6 +27,47 @@ Output is a dictionary with the following keys:
 energy: shape (m, ) - energy in eV
 charges: shape (m, n) - partial atomic charges
 ```
+
+## Installation
+To make accessing the models simpler this package can be installed into a python environment. It is recommended that you
+create a new conda environment with the required dependencies to run the AIMNET2 model and provided calculator interfaces.
+ You can create the environment using the following command
+```bash
+mamba create -n aimnet2 -c conda-forge 'pytorch=2' numpy ase
+```
+you should then activate the environment using
+```bash
+conda activate aimnet2
+```
+to use the `pysisyphus` calculator you will need to install the package from PyPI using pip
+```bash
+pip install pysisyphus
+```
+you should then clone this package and install from source via
+```bash
+git clone https://github.com/isayevlab/AIMNet2.git
+cd AIMNet2
+pip install . 
+```
+
+## Loading models via python
+The aimnet2 package provides a convenience function to load the ensemble models
+
+```python
+from pyaimnet2 import load_model
+
+model = load_model("wb97m-d3")  # can also load b973c
+```
+the model can then be used by providing the inputs as described in [Models](#models) or used with one of the provided 
+calculators like ASE
+
+```python
+from pyaimnet2.calculators.aimnet2ase import AIMNet2Calculator
+
+calculator = AIMNet2Calculator(model=model)
+```
+
+
 ## Calculators
 
 We provide example code for AIMNet2 calculators for [ASE](https://wiki.fysik.dtu.dk/ase) and [pysisyphus](https://pysisyphus.readthedocs.io/) Python libraries. The code shows an example use of the AIMNet2 models. 

devtools/conda-envs/test_env.yaml

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+name: pyaminet2
+channels:
+  - conda-forge
+dependencies:
+  - python
+  - pip
+  - ase
+  - numpy
+  - pytorch==2.0.0
+
+  # testing
+  - pytest

pyaimnet2/__init__.py

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+from . import _version
+from pyaimnet2.utils import load_model
+
+
+__all__ = ["load_model"]
+
+__version__ = _version.get_versions()["version"]