2025/11/06-08:52:18 (Linux sv1224 x86_64)

Author: pbenner

resources/models/ani/README.md

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+# ANI Resources for Equitrain
+
+This directory bundles helper utilities for working with [TorchANI](https://github.com/aiqm/torchani) models inside Equitrain.
+
+## Contents
+
+- `ani-initial-model.py` – convenience script that exports one of the pre-trained TorchANI model families (ANI1x, ANI1ccx, ANI2x, … depending on the installed TorchANI release) into a checkpoint that can be consumed by `equitrain.utility_test.AniWrapper`.
+
+Running the script will default to the single-precision ANI1x model and produce `ani-initial.model` in the current directory:
+
+```bash
+python resources/models/ani/ani-initial-model.py
+```
+
+Use the command line switches to choose a different variant, file name, or precision:
+
+```bash
+python resources/models/ani/ani-initial-model.py \
+    --variant ANI2x \
+    --dtype float64 \
+    --output resources/models/ani/ani2x-initial.model
+```
+
+The script automatically checks which factory functions are available in the locally installed TorchANI build and errors out with a clear message if none are present.
+
+## Installation
+
+TorchANI and its dependencies are optional requirements. Install them via the project extra:
+
+```bash
+pip install equitrain[ani]
+```
+
+or manually:
+
+```bash
+pip install torchani ase
+```
+
+No other resources are required—the official TorchANI weights are downloaded automatically when the script runs for the first time.