diff --git a/CHANGELOG.md b/CHANGELOG.md index ce80a1c..d118e74 100644 --- a/CHANGELOG.md +++ b/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 diff --git a/README.md b/README.md index 3fde3ce..7028e3f 100644 --- a/README.md +++ b/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 diff --git a/pyproject.toml b/pyproject.toml index cc87feb..56cfa77 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,8 +1,9 @@ [project] name = "sevenn" -version = "0.10.2.dev" +version = "0.10.2" authors = [ { name = "Yutack Park", email = "parkyutack@snu.ac.kr" }, + { name = "Haekwan Jeon", email = "haekwan98@snu.ac.kr" }, { 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]