Make sampling configs available for wheel installation

README.md

@@ -110,7 +110,7 @@ config = InpaintingConfig(
     n_corrector_steps=1,
     batch_size=100,
     record_trajectories=False,
-    sampling_config_path=None, # Potentially change it to point to the mattergen sampling config directory
+    sampling_config_path=None, # ``None`` uses the sampling configs bundled with XtalPaint; potentially change it to point to another sampling config directory
 )
 
 results = run_inpainting_pipeline(

docs/configuration.md

@@ -124,7 +124,8 @@ inpainting=InpaintingConfig(
     # Optional
     fix_cell=True,                      # keep unit cell fixed during sampling
     record_trajectories=False,
-    sampling_config_path=None,          # override MatterGen sampling config dir
+    sampling_config_path=None,          # ``None`` uses the bundled sampling configs,
+                                        # set to override with another dir
 )
 ```
 

mattergen-configs/README.md

@@ -9,8 +9,6 @@ Adapted from https://github.com/microsoft/mattergen/tree/main/mattergen/conf
 
 The `conf` subdirectory contains the standard configurations for training (see [here](https://github.com/microsoft/mattergen/tree/main/mattergen/conf)) and the additional ones for the `pos-only` and the `TD-paint` compatible model. We also copied the standard ones from the `MatterGen` repository to make it easier to specify the configuration file, as the new configuration files only overwrite a few parameters compared to the standard ones.
 
-Similarly, `sampling_conf` contains the standard sampling configurations (see [here](https://github.com/microsoft/mattergen/tree/main/sampling_conf)) and the additional one for the `TD-paint` compatible model.
-
 
 
 To perform the training, one can for example run the following command:

pyproject.toml

@@ -47,7 +47,7 @@ where = ["src"]
 include = ["xtalpaint*"]
 
 [tool.setuptools.package-data]
-"*" = ["**.yaml"]
+"xtalpaint" = ["sampling_conf/**/*.yaml"]
 
 # Ruff configuration
 [tool.ruff]

src/xtalpaint/generate_inpainting.py

@@ -38,6 +38,8 @@
 
 _XTALPAINT_SAMPLING_CONF = Path(__file__).parent / "sampling_conf"
 
+_XTALPAINT_SAMPLING_CONF = Path(__file__).parent / "sampling_conf"
+
 
 def draw_samples_from_sampler(
     sampler: PredictorCorrector,

src/xtalpaint/sampling_conf/README.md

@@ -0,0 +1,11 @@
+# Configuration files to sample and train MatterGen
+
+```
+Copyright (c) Microsoft Corporation.
+Licensed under the MIT License.
+Adapted from https://github.com/microsoft/mattergen/tree/main/mattergen/conf
+    and https://github.com/microsoft/mattergen/tree/main/sampling_conf
+```
+
+
+The sampling configurations (the standard ones copied from the `MatterGen` repository, see [here](https://github.com/microsoft/mattergen/tree/main/sampling_conf), plus the additional one for the `TD-paint` compatible model) are shipped inside the package at `src/xtalpaint/sampling_conf`, so that they are also available for wheel installs. XtalPaint falls back to them automatically when `sampling_config_path` is not set, because `MatterGen`'s own default resolves relative to its install location and only exists for source checkouts.

tests/test_inpainting_graph.py

@@ -32,7 +32,7 @@
 # resolves relative to its install location and does not exist for wheel
 # installs (e.g. in CI).
 _SAMPLING_CONF = str(
-    (Path(__file__).parent.parent / "mattergen-configs" / "sampling_conf").resolve()
+    (Path(__file__).parent.parent / "src" / "xtalpaint" / "sampling_conf").resolve()
 )
 
 _INPAINTING = dict(