From 39a56f499e4e18d0aa25e5a9adae5ffb6746c9b5 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Sat, 7 Dec 2024 16:19:55 -0500 Subject: [PATCH 1/3] allow emmet-core>=0.84 --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 7b5a21e..a884195 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -37,7 +37,7 @@ dependencies = [ "azure-storage-blob", "azure-identity", "mp-api", - "emmet-core<0.84", + "emmet-core>=0.84", "pydantic==2.9.2", "deprecated" ] From c4e632445d67b69432774f895b57bdd4006baefd Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Sat, 7 Dec 2024 16:20:36 -0500 Subject: [PATCH 2/3] auto-format pyproject --- pyproject.toml | 61 +++++++++++++++++++++++++++----------------------- 1 file changed, 33 insertions(+), 28 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index a884195..5d185a4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,5 +1,11 @@ [build-system] -requires = ["setuptools>=45", "wheel", "Cython>=0.29.32", "numpy<2", "setuptools_scm"] +requires = [ + "Cython>=0.29.32", + "numpy<2", + "setuptools>=45", + "setuptools_scm", + "wheel", +] build-backend = "setuptools.build_meta" [project] @@ -7,69 +13,68 @@ name = "mattersim" dynamic = ["version"] description = "MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures." authors = [ - {name = "Han Yang", email = "hanyang@microsoft.com"}, - {name = "Jielan Li", email = "jielanli@microsoft.com"}, - {name = "Hongxia Hao", email = "hongxiahao@microsoft.com"}, - {name = "Ziheng Lu", email = "zihenglu@microsoft.com"} + { name = "Han Yang", email = "hanyang@microsoft.com" }, + { name = "Hongxia Hao", email = "hongxiahao@microsoft.com" }, + { name = "Jielan Li", email = "jielanli@microsoft.com" }, + { name = "Ziheng Lu", email = "zihenglu@microsoft.com" }, ] readme = "README.md" requires-python = ">=3.9" classifiers = [ - "Programming Language :: Python :: 3", "License :: OSI Approved :: MIT License", "Operating System :: OS Independent", + "Programming Language :: Python :: 3", ] dependencies = [ "ase>=3.23.0", + "azure-identity", + "azure-storage-blob", + "deprecated", "e3nn==0.5.0", - "seekpath", + "emmet-core>=0.84", + "loguru", + "mp-api", "numpy<2", + "opt_einsum_fx", + "pydantic==2.9.2", "pymatgen", - "loguru", + "seekpath", + "torch-ema==0.3", "torch==2.2.0", - "torchvision==0.17.0", - "torchaudio==2.2.0", - "torch_runstats==0.2.0", "torch_geometric==2.5.3", + "torch_runstats==0.2.0", + "torchaudio==2.2.0", "torchmetrics>=0.10.0", - "torch-ema==0.3", - "opt_einsum_fx", - "azure-storage-blob", - "azure-identity", - "mp-api", - "emmet-core>=0.84", - "pydantic==2.9.2", - "deprecated" + "torchvision==0.17.0", ] [project.optional-dependencies] dev = [ + "ipykernel", + "ipython", + "pre-commit", "pytest", "pytest-cov", "pytest-testmon", - "pre-commit", - "ipython", - "ipykernel" ] docs = [ + "nbconvert", + "nbsphinx", + "recommonmark", "sphinx", "sphinx-autodoc-typehints", - "sphinx_book_theme", "sphinx-copybutton", - "recommonmark", - "nbsphinx", - "nbconvert", + "sphinx_book_theme", ] - [project.urls] "Homepage" = "https://github.com/microsoft/mattersim" "Bug Tracker" = "https://github.com/microsoft/mattersim/issues" [tool.setuptools] -package-dir = {"" = "src"} +package-dir = { "" = "src" } [tool.setuptools.packages.find] where = ["src"] From 3bccff90c227100327270dc6f76702780b7ab8fd Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Sat, 7 Dec 2024 16:20:52 -0500 Subject: [PATCH 3/3] remove strict pins --- pyproject.toml | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 5d185a4..f113677 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -30,22 +30,22 @@ dependencies = [ "azure-identity", "azure-storage-blob", "deprecated", - "e3nn==0.5.0", + "e3nn>=0.5.0", "emmet-core>=0.84", "loguru", "mp-api", "numpy<2", "opt_einsum_fx", - "pydantic==2.9.2", + "pydantic>=2.9.2", "pymatgen", "seekpath", - "torch-ema==0.3", - "torch==2.2.0", - "torch_geometric==2.5.3", - "torch_runstats==0.2.0", - "torchaudio==2.2.0", + "torch-ema>=0.3", + "torch>=2.2.0", + "torch_geometric>=2.5.3", + "torch_runstats>=0.2.0", + "torchaudio>=2.2.0", "torchmetrics>=0.10.0", - "torchvision==0.17.0", + "torchvision>=0.17.0", ] [project.optional-dependencies]