release: create release-0.1.6

CHANGELOG

@@ -1,5 +1,10 @@
 # Changelog
 
+## Release 0.1.6
+
+- Fixing incorrect instructions for GPU-compatible installation: most shells require
+  quotes around pip installations with extras.
+
 ## Release 0.1.5
 
 - Adding batched simulations feature for MD simulations and energy minimizations

Dockerfile

@@ -4,7 +4,7 @@ WORKDIR /app
 
 RUN apt-get update && apt-get install -y git wget
 
-RUN pip install mlip[cuda] huggingface_hub notebook
+RUN pip install "mlip[cuda]" huggingface_hub notebook
 
 RUN wget https://raw.githubusercontent.com/instadeepai/mlip/refs/heads/main/tutorials/simulation_tutorial.ipynb \
          https://raw.githubusercontent.com/instadeepai/mlip/refs/heads/main/tutorials/model_training_tutorial.ipynb \

README.md

@@ -57,7 +57,7 @@ We recommend that the library is run on GPU.
 Use this command instead to install the GPU-compatible version:
 
 ```bash
-pip install mlip[cuda]
+pip install "mlip[cuda]"
 ```
 
 **This command installs the CUDA 12 version of JAX.** For different versions, please

docs/source/installation/index.rst

@@ -15,7 +15,7 @@ Use this command instead to install the GPU-compatible version:
 
 .. code-block:: bash
 
-    pip install mlip[cuda]
+    pip install "mlip[cuda]"
 
 **This command installs the CUDA 12 version of JAX.** For different versions, please
 install *mlip* without the `cuda` flag and install the desired JAX version via pip.

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "mlip"
-version = "0.1.5"
+version = "0.1.6"
 description = "Machine Learning Interatomic Potentials in JAX"
 license-files = [
     "LICENSE"

tutorials/model_addition_tutorial.ipynb

@@ -34,7 +34,7 @@
    },
    "outputs": [],
    "source": [
-    "%pip install mlip[cuda]\n",
+    "%pip install \"mlip[cuda]\"\n",
     "\n",
     "# Use this instead for installation without GPU:\n",
     "# %pip install mlip"

tutorials/model_training_tutorial.ipynb

@@ -57,7 +57,7 @@
    },
    "outputs": [],
    "source": [
-    "%pip install mlip[cuda] huggingface_hub\n",
+    "%pip install \"mlip[cuda]\" huggingface_hub\n",
     "\n",
     "# Use this instead for installation without GPU:\n",
     "# %pip install mlip huggingface_hub"

tutorials/simulation_tutorial.ipynb

@@ -66,7 +66,7 @@
    },
    "outputs": [],
    "source": [
-    "%pip install mlip[cuda] huggingface_hub\n",
+    "%pip install \"mlip[cuda]\" huggingface_hub\n",
     "\n",
     "# Use this instead for installation without GPU:\n",
     "# %pip install mlip huggingface_hub"