Update the metadata for metatomic-torchsim (#180)

* Update the project metadata for metatomic-torchsim

* Update the project to use packaging 26

Author: Luthaf

pyproject.toml

@@ -34,10 +34,7 @@ changelog = "https://docs.metatensor.org/metatomic/latest/torch/CHANGELOG.html"
 ### ======================================================================== ###
 
 [build-system]
-requires = [
-    "setuptools >=77",
-    "packaging >=23",
-]
+requires = ["setuptools >=77"]
 build-backend = "setuptools.build_meta"
 
 [tool.setuptools]

python/metatomic_torch/pyproject.toml

@@ -34,7 +34,7 @@ changelog = "https://docs.metatensor.org/metatomic/latest/torch/CHANGELOG.html"
 [build-system]
 requires = [
     "setuptools >=77",
-    "packaging >=23",
+    "packaging >=26",
     "cmake",
     "metatensor-torch >=0.8.0,<0.9.0",
     # we also add torch to this list in the build backend below

python/metatomic_torch/setup.py

@@ -229,13 +229,12 @@ def create_version_number(version):
             release = (major, minor + 1, 0)
             pre = None
 
-        # this is using a private API which is intended to become public soon:
-        # https://github.com/pypa/packaging/pull/698. In the mean time we'll
-        # use this
-        version._version = version._version._replace(release=release)
-        version._version = version._version._replace(pre=pre)
-        version._version = version._version._replace(dev=("dev", n_commits))
-        version._version = version._version._replace(local=(git_hash,))
+        version = version.__replace__(
+            release=release,
+            pre=pre,
+            dev=n_commits,
+            local=git_hash,
+        )
 
     return str(version)
 

python/metatomic_torchsim/CHANGELOG.md

@@ -13,3 +13,8 @@ follows [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
 ### Removed
 -->
+
+## [Unreleased](https://github.com/metatensor/metatomic/)
+
+- `metatomic-torchsim` is now a standalone package, containing the TorchSim
+  integration for metatomic models.

python/metatomic_torchsim/LICENSE

@@ -0,0 +1 @@
+../../LICENSE

python/metatomic_torchsim/MANIFEST.in

@@ -1,2 +1,3 @@
 include AUTHORS
+include LICENSE
 include git_version_info

python/metatomic_torchsim/README.md

@@ -1,19 +1,17 @@
 # metatomic-torchsim
 
-TorchSim integration for metatomic atomistic models.
+TorchSim integration for metatomic models.
 
-Wraps metatomic models as TorchSim `ModelInterface` instances, enabling their
-use in TorchSim molecular dynamics and other simulation workflows.
+This package allows you to wrap metatomic models as TorchSim `ModelInterface`
+instances, enabling their use in TorchSim molecular dynamics and other
+simulation workflows.
 
 ## Installation
 
 ```bash
 pip install metatomic-torchsim
 ```
 
-For universal potential models, see
-[upet](https://github.com/lab-cosmo/upet).
-
 ## Usage
 
 ```python
@@ -29,5 +27,6 @@ forces = output["forces"]
 stress = output["stress"]
 ```
 
-For full documentation, see the
-[torch-sim engine page](https://docs.metatensor.org/metatomic/latest/engines/torch-sim.html).
+For full documentation, see the [torch-sim engine
+page](https://docs.metatensor.org/metatomic/latest/engines/torch-sim.html) in
+metatomic documentation.

python/metatomic_torchsim/pyproject.toml

@@ -32,13 +32,14 @@ dependencies = [
 homepage = "https://docs.metatensor.org/metatomic/latest/engines/torch-sim.html"
 documentation = "https://docs.metatensor.org/metatomic/latest/engines/torch-sim.html"
 repository = "https://github.com/metatensor/metatomic/tree/main/python/metatomic_torchsim"
+changelog = "https://github.com/metatensor/metatomic/blob/main/python/metatomic_torchsim/CHANGELOG.md"
 
 ### ======================================================================== ###
 
 [build-system]
 requires = [
     "setuptools >=77",
-    "packaging >=23",
+    "packaging >=26",
 ]
 build-backend = "setuptools.build_meta"
 

python/metatomic_torchsim/setup.py

@@ -90,13 +90,12 @@ def create_version_number(version):
             release = (major, minor + 1, 0)
             pre = None
 
-        # this is using a private API which is intended to become public soon:
-        # https://github.com/pypa/packaging/pull/698. In the mean time we'll
-        # use this
-        version._version = version._version._replace(release=release)
-        version._version = version._version._replace(pre=pre)
-        version._version = version._version._replace(dev=("dev", n_commits))
-        version._version = version._version._replace(local=(git_hash,))
+        version = version.__replace__(
+            release=release,
+            pre=pre,
+            dev=n_commits,
+            local=git_hash,
+        )
 
     return str(version)
 

setup.py

@@ -5,6 +5,7 @@
 
 ROOT = os.path.realpath(os.path.dirname(__file__))
 METATOMIC_TORCH = os.path.join(ROOT, "python", "metatomic_torch")
+METATOMIC_TORCHSIM = os.path.join(ROOT, "python", "metatomic_torchsim")
 
 
 if __name__ == "__main__":
@@ -13,8 +14,6 @@
     # when packaging a sdist for release, we should never use local dependencies
     METATOMIC_NO_LOCAL_DEPS = os.environ.get("METATOMIC_NO_LOCAL_DEPS", "0") == "1"
 
-    METATOMIC_TORCHSIM = os.path.join(ROOT, "python", "metatomic_torchsim")
-
     if not METATOMIC_NO_LOCAL_DEPS and os.path.exists(METATOMIC_TORCH):
         # we are building from a git checkout
         extras_require["torch"] = f"metatomic-torch @ file://{METATOMIC_TORCH}"