Merge pull request #128 from MDIL-SNU/YutackPark-patch-1

docs: update `sevenn_graph_build` of README.md

CHANGELOG.md

@@ -4,6 +4,8 @@ All notable changes to this project will be documented in this file.
 ## [0.10.2]
 ### Added
 - Accelerated graph build routine if matscipy is installed  @hexagonerose
+### Changed
+- matscipy is included as dependency
 
 ## [0.10.1]
 ### Added

README.md

@@ -148,7 +148,10 @@ Please note that `batch_size` in input.yaml indicates `batch_size` per GPU.
 sevenn_graph_build my_train_data.extxyz 5.0
 ```
 
-You can preprocess the dataset with `sevenn_graph_build` to obtain `*.sevenn_data` files. The cutoff length should be provided.
+You can preprocess the dataset with `sevenn_graph_build` to obtain `./sevenn_data/graph.pt` files. These files can be used for training (`sevenn`) or
+inference (`sevenn_inference`), skipping the graph build stage. `./sevenn_data/graph.yaml` contains statistics and meta information for the dataset.
+These files must be located under the `sevenn_data`. If you move the dataset, move the entire `sevenn_data` directory without changing the contents.
+
 See `sevenn_graph_build --help` for more information.
 
 ### sevenn_inference

pyproject.toml

@@ -1,8 +1,9 @@
 [project]
 name = "sevenn"
-version = "0.10.2.dev"
+version = "0.10.2"
 authors = [
     { name = "Yutack Park", email = "[email protected]" },
+    { name = "Haekwan Jeon", email = "[email protected]" },
     { name = "Jaesun Kim" },
     { name = "Gijin Kim" },
     { name = "Hyungmin An" },
@@ -25,10 +26,10 @@ dependencies = [
     "scikit-learn",
     "torch_geometric>=2.5.0",
     "numpy<2.0",
-    #"matscipy",
+    "matscipy",
 ]
 [project.optional-dependencies]
-matscipy = ["matscipy"]
+test = ["matscipy", "pytest-cov>=5"]
 
 
 [project.scripts]