Update metatensor ecosystem (spack#1959)

* update metatensor

* [@spackbot] updating style on behalf of RMeli

---------

Co-authored-by: RMeli <[email protected]>

Author: RMeli

repos/spack_repo/builtin/packages/libmetatensor_torch/package.py

@@ -19,6 +19,7 @@ class LibmetatensorTorch(CMakePackage):
 
     version("0.8.0", sha256="61d383ce958deafe0e3916088185527680c9118588722b17ec5c39cfbaa6da55")
     version("0.8.1", sha256="9da124e8e09dc1859700723a76ff29aef7a216b84a19d38746cc45bf45bc599b")
+    version("0.7.6", sha256="8dcc07c86094034facba09ebcc6b52f41847c2413737c8f9c88ae0a2990f8d41")
 
     depends_on("[email protected]:", type="build")
     depends_on("cxx", type="build")

repos/spack_repo/builtin/packages/libmetatomic_torch/package.py

@@ -17,10 +17,13 @@ class LibmetatomicTorch(CMakePackage):
     maintainers("HaoZeke", "luthaf", "rmeli")
     license("BSD-3-Clause", checked_by="HaoZeke")
 
+    version("0.1.5", sha256="8ecd1587797fe1cf6b2162ddc10cc84c558fdfd55ab225bc5de4fe15ace8fc3d")
     version("0.1.4", sha256="385ec8b8515d674b6a9f093f724792b2469e7ea2365ca596f574b64e38494f94")
+    version("0.1.3", sha256="01a49e64e6c23d269fe935a557a60ae40092f4aad145fb6201caef26a9e0898b")
 
     depends_on("[email protected]:", type="build")
     depends_on("cxx", type="build")
     depends_on("c", type="build")
-    depends_on("[email protected]:0.8")
+    depends_on("[email protected]:0.8", when="@0.1.4:")
+    depends_on("[email protected]:0.7", when="@0.1.3")
     depends_on("[email protected]:")

repos/spack_repo/builtin/packages/py_metatensor_core/package.py

@@ -26,7 +26,7 @@ class PyMetatensorCore(PythonPackage):
 
     for ver, sha in VERSIONS.items():
         version(ver, sha256=sha)
-        depends_on(f"libmetatensor@{ver}", when=f"@{ver}")
+        depends_on(f"libmetatensor@={ver}", when=f"@{ver}")
 
     # pyproject.toml
     depends_on("py-setuptools@77:", type="build")

repos/spack_repo/builtin/packages/py_metatensor_torch/package.py

@@ -9,8 +9,9 @@
 from spack.package import *
 
 VERSIONS = {
-    "0.8.0": "240ea8c37328f6bb61ec9f3e482131f0875c73166a0e349a8dd8b85204c58bd7",
     "0.8.1": "11986d4c2964054baae9fe10ffc36c6a6ba70a78d97b406cb6c2e14e72a0cf72",
+    "0.8.0": "240ea8c37328f6bb61ec9f3e482131f0875c73166a0e349a8dd8b85204c58bd7",
+    "0.7.6": "bcc23b535e5b86c0d49096cbf73de67141896f4f14c114515d97b936a78353a1",
 }
 
 
@@ -27,7 +28,7 @@ class PyMetatensorTorch(PythonPackage):
 
     for ver, sha256 in VERSIONS.items():
         version(ver, sha256=sha256)
-        depends_on(f"libmetatensor-torch@{ver}", when=f"@{ver}")
+        depends_on(f"libmetatensor-torch@={ver}", when=f"@{ver}")
 
     depends_on("[email protected]:", type=("build", "run"))
     depends_on("[email protected]:0.1", type=("build", "run"))

repos/spack_repo/builtin/packages/py_metatomic_torch/package.py

@@ -18,16 +18,28 @@ class PyMetatomicTorch(PythonPackage):
     maintainers("HaoZeke", "luthaf", "rmeli")
     license("BSD-3-Clause", checked_by="HaoZeke")
 
+    version("0.1.5", sha256="fb9680cd4cbac4348833af9cb2d196bcfbffb02da623397168e3f96c9a9e0e32")
     version("0.1.4", sha256="c593bbc0fa3a410bd19d4a4a8d0008d5bd1c31a9faaca85b9d6b655ee1133bde")
+    version("0.1.3", sha256="60a4b651cf6e15f175879af74d18215d45cc4fd5e42a61242a180e2014fe9fd2")
 
     depends_on("[email protected]:", type=("build", "run"))
-    depends_on("py-vesin", type=("build", "run"))
+    # python/metatomic_torch/setup.py
     depends_on("[email protected]:", type=("build", "run"))
-    depends_on("[email protected]:0.8", type=("build", "run"))
-    # >=0.3.0 and <0.4.0
+    depends_on("py-vesin", type=("build", "run"))
+    depends_on("[email protected]:0.8", type=("build", "run"), when="@0.1.4:")
+    depends_on("[email protected]:0.7", type=("build", "run"), when="@0.1.3")
     depends_on("[email protected]:0.3", type=("build", "run"))
     # pyproject.toml
     depends_on("py-setuptools@77:", type="build")
     depends_on("py-packaging@23:", type="build")
     # CMakeLists.txt
     depends_on("[email protected]:", type="build")
+    depends_on("[email protected]:", type="build", when="@0.1.5:")
+
+    # Fix build when torch looks for a CUDA compiler
+    patch(
+        "https://github.com/metatensor/metatomic/commit/256f9f96eb36620e42228c25d7b3062d544a11c0.patch?full_index=1",
+        sha256="4e958c83e1a2b5684984f6db38c948a86cca6b5477f8e0a849496d235f81d628",
+        when="@0.1.3",
+        level=3,
+    )