Update to metatensor-torch v0.4.0

metatensor · Apr 12, 2024 · 37563c3 · 37563c3
1 parent 0b0e00c
commit 37563c3
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Showing 6 changed files with 8 additions and 7 deletions.
diff --git a/docs/requirements.txt b/docs/requirements.txt
@@ -11,7 +11,7 @@ myst-parser     # markdown => rst translation, used in extensions/rascaline_json
 # dependencies for the tutorials
 --extra-index-url https://download.pytorch.org/whl/cpu
 metatensor
-metatensor-torch >= 0.3.0,<0.4.0
+metatensor-torch >= 0.4.0,<0.5.0
 torch
 chemfiles
 matplotlib

diff --git a/python/rascaline-torch/build-backend/backend.py b/python/rascaline-torch/build-backend/backend.py
@@ -30,7 +30,7 @@ def get_requires_for_build_wheel(config_settings=None):
     defaults = build_meta.get_requires_for_build_wheel(config_settings)
     return defaults + [
         "torch >= 1.12",
-        "metatensor-torch >=0.3.0,<0.4.0",
+        "metatensor-torch >=0.4.0,<0.5.0",
         RASCALINE_DEP,
     ]
 

diff --git a/python/rascaline-torch/setup.py b/python/rascaline-torch/setup.py
@@ -243,7 +243,7 @@ def git_extra_version():
 
     install_requires = [
         "torch >= 1.12",
-        "metatensor-torch >=0.3.0,<0.4.0",
+        "metatensor-torch >=0.4.0,<0.5.0",
     ]
     if os.path.exists(RASCALINE_C_API):
         # we are building from a git checkout

diff --git a/python/rascaline-torch/tests/export.py b/python/rascaline-torch/tests/export.py
@@ -90,6 +90,7 @@ def test_export_as_metatensor_model(tmpdir):
     capabilities = ModelCapabilities(
         supported_devices=["cpu"],
         interaction_range=HYPERS["cutoff"],
+        dtype="float64",
     )
     export = MetatensorAtomisticModel(model, ModelMetadata(), capabilities)
 

diff --git a/rascaline-torch/CMakeLists.txt b/rascaline-torch/CMakeLists.txt
@@ -58,8 +58,8 @@ find_package(Torch 1.12 REQUIRED)
 # ============================================================================ #
 # Setup metatensor_torch
 
-set(METATENSOR_FETCH_VERSION "0.3.0")
-set(REQUIRED_METATENSOR_TORCH_VERSION "0.3")
+set(METATENSOR_FETCH_VERSION "0.4.0")
+set(REQUIRED_METATENSOR_TORCH_VERSION "0.4")
 if (RASCALINE_TORCH_FETCH_METATENSOR_TORCH)
     message(STATUS "Fetching metatensor-torch @ ${METATENSOR_FETCH_VERSION} from github")
 
@@ -68,7 +68,7 @@ if (RASCALINE_TORCH_FETCH_METATENSOR_TORCH)
     FetchContent_Declare(
         metatensor_torch
         URL      ${URL_ROOT}/metatensor-torch-v${METATENSOR_FETCH_VERSION}/metatensor-torch-cxx-${METATENSOR_FETCH_VERSION}.tar.gz
-        URL_HASH SHA256=9813f8f4bdaef3a85fb27ce5c8a1df0f3a84e93c54cd175ee78a28e80b3d52da
+        URL_HASH SHA256=bdc2fe9e6ed5b6f66a6f573343b74d9cf14af7f3d29519bc05f1894e8d0904be
     )
 
     if (CMAKE_VERSION VERSION_GREATER 3.18)

diff --git a/tox.ini b/tox.ini
@@ -22,7 +22,7 @@ metatensor-core-requirement =
     metatensor-core >=0.1.0,<0.2.0
 
 metatensor-torch-requirement =
-    metatensor-torch >=0.3.0,<0.4.0
+    metatensor-torch >=0.4.0,<0.5.0
 
 build-single-wheel = --no-deps --no-build-isolation --check-build-dependencies
 warning_options =