added versioneer and updated setuptools building

pyproject.toml

@@ -0,0 +1,40 @@
+[project]
+name = "torchmd-net"
+description = "TorchMD-Net package"
+authors = [{ name = "Acellera", email = "[email protected]" }]
+readme = "README.md"
+license = { file = "LICENSE" }
+requires-python = ">=3.8"
+dynamic = ["version"]
+classifiers = [
+  "Programming Language :: Python :: 3",
+  "Operating System :: POSIX :: Linux",
+]
+dependencies = []
+
+[project.urls]
+"Homepage" = "https://github.com/torchmd/torchmd-net"
+"Bug Tracker" = "https://github.com/torchmd/torchmd-net/issues"
+
+[project.scripts]
+torchmd-train = "torchmdnet.scripts.train:main"
+
+[tool.setuptools.packages.find]
+where = [""]
+include = ["torchmdnet*"]
+namespaces = false
+
+[tool.setuptools.package-data]
+torchmdnet = ["extensions/torchmdnet_extensions.so"]
+
+[tool.versioneer]
+VCS = "git"
+style = "pep440"
+versionfile_source = "torchmdnet/_version.py"
+versionfile_build = "torchmdnet/_version.py"
+tag_prefix = ""
+parentdir_prefix = "torchmdnet-"
+
+[build-system]
+requires = ["setuptools", "toml", "versioneer[toml]==0.28", "torch<2.2"]
+build-backend = "setuptools.build_meta"

setup.py

@@ -2,26 +2,24 @@
 # Distributed under the MIT License.
 # (See accompanying file README.md file or copy at http://opensource.org/licenses/MIT)
 
-import subprocess
-from setuptools import setup, find_packages
+from setuptools import setup
 import torch
-from torch.utils.cpp_extension import BuildExtension, CUDAExtension, include_paths, CppExtension
+from torch.utils.cpp_extension import (
+    BuildExtension,
+    CUDAExtension,
+    include_paths,
+    CppExtension,
+)
+import versioneer
 import os
 
-try:
-    version = (
-        subprocess.check_output(["git", "describe", "--abbrev=0", "--tags"])
-        .strip()
-        .decode("utf-8")
-    )
-except:
-    print("Failed to retrieve the current version, defaulting to 0")
-    version = "0"
 # If CPU_ONLY is defined
 force_cpu_only = os.environ.get("CPU_ONLY", None) is not None
 use_cuda = torch.cuda._is_compiled() if not force_cpu_only else False
+
+
 def set_torch_cuda_arch_list():
-    """ Set the CUDA arch list according to the architectures the current torch installation was compiled for.
+    """Set the CUDA arch list according to the architectures the current torch installation was compiled for.
     This function is a no-op if the environment variable TORCH_CUDA_ARCH_LIST is already set or if torch was not compiled with CUDA support.
     """
     if not os.environ.get("TORCH_CUDA_ARCH_LIST"):
@@ -32,31 +30,29 @@ def set_torch_cuda_arch_list():
             formatted_versions += "+PTX"
             os.environ["TORCH_CUDA_ARCH_LIST"] = formatted_versions
 
+
 set_torch_cuda_arch_list()
 
-extension_root= os.path.join("torchmdnet", "extensions")
-neighbor_sources=["neighbors_cpu.cpp"]
+extension_root = os.path.join("torchmdnet", "extensions")
+neighbor_sources = ["neighbors_cpu.cpp"]
 if use_cuda:
     neighbor_sources.append("neighbors_cuda.cu")
-neighbor_sources = [os.path.join(extension_root, "neighbors", source) for source in neighbor_sources]
+neighbor_sources = [
+    os.path.join(extension_root, "neighbors", source) for source in neighbor_sources
+]
 
 ExtensionType = CppExtension if not use_cuda else CUDAExtension
 extensions = ExtensionType(
-    name='torchmdnet.extensions.torchmdnet_extensions',
+    name="torchmdnet.extensions.torchmdnet_extensions",
     sources=[os.path.join(extension_root, "extensions.cpp")] + neighbor_sources,
     include_dirs=include_paths(),
-    define_macros=[('WITH_CUDA', 1)] if use_cuda else [],
+    define_macros=[("WITH_CUDA", 1)] if use_cuda else [],
 )
 
 if __name__ == "__main__":
+    buildext = BuildExtension.with_options(no_python_abi_suffix=True, use_ninja=False)
     setup(
-        name="torchmd-net",
-        version=version,
-        packages=find_packages(),
         ext_modules=[extensions],
-        cmdclass={
-            'build_ext': BuildExtension.with_options(no_python_abi_suffix=True, use_ninja=False)},
-        include_package_data=True,
-        entry_points={"console_scripts": ["torchmd-train = torchmdnet.scripts.train:main"]},
-        package_data={"torchmdnet": ["extensions/torchmdnet_extensions.so"]},
+        version=versioneer.get_version(),
+        cmdclass=versioneer.get_cmdclass({"build_ext": buildext}),
     )

torchmdnet/__init__.py

@@ -0,0 +1,3 @@
+from torchmdnet import _version
+
+__version__ = _version.get_versions()["version"]