metatensor · Luthaf · Sep 6, 2023 · Sep 5, 2023 · Sep 4, 2023
diff --git a/docs/requirements.txt b/docs/requirements.txt
@@ -10,7 +10,7 @@ myst-parser     # markdown => rst translation, used in extensions/rascaline_json
 
 # dependencies for the tutorials
 --extra-index-url https://download.pytorch.org/whl/cpu
-metatensor[torch] @ https://github.com/lab-cosmo/metatensor/archive/32ad5bb.zip
+metatensor[torch] @ https://github.com/lab-cosmo/metatensor/archive/d97ea65.zip
 torch
 chemfiles
 matplotlib

diff --git a/pyproject.toml b/pyproject.toml
@@ -26,7 +26,7 @@ classifiers = [
 ]
 
 dependencies = [
-    "metatensor-core @ https://github.com/lab-cosmo/metatensor/archive/32ad5bb.zip#subdirectory=python/metatensor-core",
+    "metatensor-core @ https://github.com/lab-cosmo/metatensor/archive/d97ea65.zip#subdirectory=python/metatensor-core",
 ]
 
 [project.urls]

diff --git a/python/rascaline-torch/pyproject.toml b/python/rascaline-torch/pyproject.toml
@@ -38,7 +38,7 @@ requires = [
     "wheel >=0.38",
     "cmake",
     "torch >= 1.11",
-    "metatensor-torch @ https://github.com/lab-cosmo/metatensor/archive/32ad5bb.zip#subdirectory=python/metatensor-torch",
+    "metatensor-torch @ https://github.com/lab-cosmo/metatensor/archive/d97ea65.zip#subdirectory=python/metatensor-torch",
 ]
 
 # use a custom build backend to add a dependency on the right version of rascaline

diff --git a/python/rascaline/examples/property-selection.py b/python/rascaline/examples/property-selection.py
@@ -47,7 +47,7 @@
 # of the labels must be a subset of the names of the properties produced by the
 # calculator. You can see the default set of names with:
 
-print("properties names:", descriptor.property_names)
+print("properties names:", descriptor.properties_names)
 
 # %%
 #

diff --git a/python/rascaline/examples/sample-selection.py b/python/rascaline/examples/sample-selection.py
@@ -47,7 +47,7 @@
 # of the labels must be a subset of the names of the samples produced by the
 # calculator. You can see the default set of names with:
 
-print("samples names:", descriptor.sample_names)
+print("samples names:", descriptor.samples_names)
 
 # %%
 #

diff --git a/python/rascaline/rascaline/utils/power_spectrum/calculator.py b/python/rascaline/rascaline/utils/power_spectrum/calculator.py
@@ -176,10 +176,8 @@ def compute(
             "species_neighbor",
         ]
 
-        # TODO: re-enable once we update metatensor with
-        # https://github.com/lab-cosmo/metatensor/pull/322
-        # assert spherical_expansion_1.keys.names == expected_key_names
-        # assert spherical_expansion_1.property_names == ["n"]
+        assert spherical_expansion_1.keys.names == expected_key_names
+        assert spherical_expansion_1.properties_names == ["n"]
 
         # Fill blocks with `species_neighbor` from ALL blocks. If we don't do this
         # merging blocks along the ``sample`` direction might be not possible.
@@ -200,7 +198,7 @@ def compute(
                 use_native_system=use_native_system,
             )
             assert spherical_expansion_2.keys.names == expected_key_names
-            assert spherical_expansion_2.property_names == ["n"]
+            assert spherical_expansion_2.properties_names == ["n"]
 
             array = spherical_expansion_2.keys.column("species_neighbor")
             keys_to_move = Labels(

diff --git a/rascaline-c-api/CMakeLists.txt b/rascaline-c-api/CMakeLists.txt
@@ -134,17 +134,29 @@ endif()
 
 set(CARGO_TARGET_DIR ${CMAKE_CURRENT_BINARY_DIR}/target)
 set(CARGO_BUILD_ARG "${CARGO_BUILD_ARG};--target-dir=${CARGO_TARGET_DIR}")
+
 # Handle cross compilation with RUST_BUILD_TARGET
 if ("${RUST_BUILD_TARGET}" STREQUAL "")
-    if (CARGO_VERSION_RAW MATCHES "host: ([a-zA-Z0-9_\\-]*)\n")
-        set(RUST_BUILD_TARGET "${CMAKE_MATCH_1}")
+        if (CARGO_VERSION_RAW MATCHES "host: ([a-zA-Z0-9_\\-]*)\n")
+        set(RUST_HOST_TARGET "${CMAKE_MATCH_1}")
     else()
         message(FATAL_ERROR "failed to determine host target, output was: ${CARGO_VERSION_RAW}")
     endif()
-endif()
 
-set(CARGO_BUILD_ARG "${CARGO_BUILD_ARG};--target=${RUST_BUILD_TARGET}")
-set(CARGO_OUTPUT_DIR "${CARGO_TARGET_DIR}/${RUST_BUILD_TARGET}/${CARGO_BUILD_TYPE}")
+    if (${RASCALINE_MAIN_PROJECT})
+        message(STATUS "Compiling to host (${RUST_HOST_TARGET})")
+    endif()
+
+    set(CARGO_OUTPUT_DIR "${CARGO_TARGET_DIR}/${CARGO_BUILD_TYPE}")
+    set(RUST_BUILD_TARGET ${RUST_HOST_TARGET})
+else()
+    if (${RASCALINE_MAIN_PROJECT})
+        message(STATUS "Cross-compiling to ${RUST_BUILD_TARGET}")
+    endif()
+
+    set(CARGO_BUILD_ARG "${CARGO_BUILD_ARG};--target=${RUST_BUILD_TARGET}")
+    set(CARGO_OUTPUT_DIR "${CARGO_TARGET_DIR}/${RUST_BUILD_TARGET}/${CARGO_BUILD_TYPE}")
+endif()
 
 if (NOT ${RASCALINE_ENABLE_CHEMFILES})
     set(CARGO_BUILD_ARG "${CARGO_BUILD_ARG};--no-default-features")
@@ -205,7 +217,7 @@ endif()
 # ============================================================================ #
 # Setup metatensor
 
-set(METATENSOR_GIT_VERSION "32ad5bb")
+set(METATENSOR_GIT_VERSION "d97ea65")
 set(METATENSOR_REQUIRED_VERSION "0.1")
 if (RASCALINE_FETCH_METATENSOR)
     message(STATUS "Fetching metatensor @ ${METATENSOR_GIT_VERSION} from github")
@@ -214,7 +226,7 @@ if (RASCALINE_FETCH_METATENSOR)
     FetchContent_Declare(
         metatensor
         URL      https://github.com/lab-cosmo/metatensor/archive/${METATENSOR_GIT_VERSION}.zip
-        URL_HASH MD5=cbc7bd27e9e2307638405d1613fa7f89
+        URL_HASH MD5=6a6899779591ae15861bb3547c7c354b
         SOURCE_SUBDIR metatensor-core
         VERBOSE
     )

diff --git a/rascaline-c-api/Cargo.toml b/rascaline-c-api/Cargo.toml
@@ -18,7 +18,7 @@ chemfiles = ["rascaline/chemfiles"]
 
 [dependencies]
 rascaline = {path = "../rascaline", version = "0.1.0", default-features = false}
-metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "32ad5bb"}
+metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "d97ea65"}
 
 ndarray = "0.15"
 log = { version = "0.4", features = ["std"] }
@@ -29,7 +29,7 @@ libc = "0.2"
 [build-dependencies]
 cbindgen = { version = "0.24", default-features = false }
 fs_extra = "1"
-metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "32ad5bb"}
+metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "d97ea65"}
 
 [dev-dependencies]
 which = "4"
diff --git a/rascaline-torch/CMakeLists.txt b/rascaline-torch/CMakeLists.txt
@@ -58,7 +58,7 @@ find_package(Torch 1.11 REQUIRED)
 # ============================================================================ #
 # Setup metatensor_torch
 
-set(METATENSOR_GIT_VERSION "32ad5bb")
+set(METATENSOR_GIT_VERSION "d97ea65")
 set(REQUIRED_METATENSOR_TORCH_VERSION "0.1")
 if (RASCALINE_TORCH_FETCH_METATENSOR_TORCH)
     message(STATUS "Fetching metatensor_torch @ ${METATENSOR_GIT_VERSION} from github")
@@ -67,7 +67,7 @@ if (RASCALINE_TORCH_FETCH_METATENSOR_TORCH)
     FetchContent_Declare(
         metatensor_torch
         URL      https://github.com/lab-cosmo/metatensor/archive/${METATENSOR_GIT_VERSION}.zip
-        URL_HASH MD5=cbc7bd27e9e2307638405d1613fa7f89
+        URL_HASH MD5=6a6899779591ae15861bb3547c7c354b
         SOURCE_SUBDIR metatensor-torch
         VERBOSE
     )

diff --git a/rascaline-torch/src/autograd.cpp b/rascaline-torch/src/autograd.cpp
@@ -1,6 +1,7 @@
 #include <atomic>
 #include <algorithm>
 
+#include "metatensor/torch/tensor.hpp"
 #include "rascaline/torch/autograd.hpp"
 
 using namespace metatensor_torch;
@@ -73,8 +74,8 @@ static std::vector<TorchTensorBlock> extract_gradient_blocks(
 ) {
     auto gradients = std::vector<TorchTensorBlock>();
     for (int64_t i=0; i<tensor->keys()->count(); i++) {
-        auto block = tensor->block_by_id(i);
-        auto gradient = block->gradient(parameter);
+        auto block = TensorMapHolder::block_by_id(tensor, i);
+        auto gradient = TensorBlockHolder::gradient(block, parameter);
 
         gradients.push_back(torch::make_intrusive<TensorBlockHolder>(
             gradient->values(),
@@ -103,7 +104,7 @@ std::vector<torch::Tensor> RascalineAutograd::forward(
     if (all_positions.requires_grad()) {
         ctx->saved_data.emplace("structures_start", structures_start);
 
-        auto gradient = block->gradient("positions");
+        auto gradient = TensorBlockHolder::gradient(block, "positions");
         ctx->saved_data["positions_gradients"] = torch::make_intrusive<TensorBlockHolder>(
             gradient->values(),
             gradient->samples(),
@@ -115,7 +116,7 @@ std::vector<torch::Tensor> RascalineAutograd::forward(
     if (all_cells.requires_grad()) {
         ctx->saved_data["samples"] = block->samples();
 
-        auto gradient = block->gradient("cell");
+        auto gradient = TensorBlockHolder::gradient(block, "cell");
         ctx->saved_data["cell_gradients"] = torch::make_intrusive<TensorBlockHolder>(
             gradient->values(),
             gradient->samples(),

diff --git a/rascaline-torch/src/calculator.cpp b/rascaline-torch/src/calculator.cpp
@@ -1,4 +1,5 @@
 #include "rascaline/torch/calculator.hpp"
+#include "metatensor/torch/block.hpp"
 #include "metatensor/torch/tensor.hpp"
 #include "rascaline/torch/autograd.hpp"
 #include <c10/util/Exception.h>
@@ -86,7 +87,7 @@ static TorchTensorMap remove_other_gradients(
 ) {
     auto new_blocks = std::vector<TorchTensorBlock>();
     for (int64_t i=0; i<tensor->keys()->count(); i++) {
-        auto block = tensor->block_by_id(i);
+        auto block = TensorMapHolder::block_by_id(tensor, i);
         auto new_block = torch::make_intrusive<TensorBlockHolder>(
             block->values(),
             block->samples(),
@@ -95,7 +96,7 @@ static TorchTensorMap remove_other_gradients(
         );
 
         for (const auto& parameter: gradients_to_keep) {
-            auto gradient = block->gradient(parameter);
+            auto gradient = TensorBlockHolder::gradient(block, parameter);
             new_block->add_gradient(parameter, gradient);
         }
 
@@ -196,7 +197,7 @@ metatensor_torch::TorchTensorMap CalculatorHolder::compute(
     }
 
     for (int64_t block_i=0; block_i<torch_descriptor->keys()->count(); block_i++) {
-        auto block = torch_descriptor->block_by_id(block_i);
+        auto block = TensorMapHolder::block_by_id(torch_descriptor, block_i);
         // see `RascalineAutograd::forward` for an explanation of what's happening
         auto _ = RascalineAutograd::apply(
             all_positions,
@@ -228,7 +229,7 @@ metatensor_torch::TorchTensorMap rascaline_torch::register_autograd(
     auto all_cells = stack_all_cells(systems);
     auto structures_start_ivalue = torch::IValue();
 
-    auto precomputed_gradients = precomputed->block_by_id(0)->gradients_list();
+    auto precomputed_gradients = TensorMapHolder::block_by_id(precomputed, 0)->gradients_list();
 
     if (all_positions.requires_grad()) {
         if (!contains(precomputed_gradients, "positions")) {
@@ -271,7 +272,7 @@ metatensor_torch::TorchTensorMap rascaline_torch::register_autograd(
     }
 
     for (int64_t block_i=0; block_i<precomputed->keys()->count(); block_i++) {
-        auto block = precomputed->block_by_id(block_i);
+        auto block = TensorMapHolder::block_by_id(precomputed, block_i);
         auto _ = RascalineAutograd::apply(
             all_positions,
             all_cells,

diff --git a/rascaline-torch/tests/calculator.cpp b/rascaline-torch/tests/calculator.cpp
@@ -1,4 +1,5 @@
 
+#include "metatensor/torch/block.hpp"
 #include <torch/torch.h>
 
 #include <rascaline.hpp>
@@ -7,6 +8,7 @@
 #include <catch.hpp>
 
 using namespace rascaline_torch;
+using namespace metatensor_torch;
 
 static TorchSystem test_system(bool positions_grad, bool cell_grad);
 
@@ -35,7 +37,7 @@ TEST_CASE("Calculator") {
         ));
 
         // H block
-        auto block = descriptor->block_by_id(0);
+        auto block = TensorMapHolder::block_by_id(descriptor, 0);
         CHECK(*block->samples() == metatensor::Labels(
             {"structure", "center"},
             {{0, 1}, {0, 2}, {0, 3}}
@@ -56,7 +58,7 @@ TEST_CASE("Calculator") {
         CHECK(block->gradients_list().empty());
 
         // C block
-        block = descriptor->block_by_id(1);
+        block = TensorMapHolder::block_by_id(descriptor, 1);
         CHECK(*block->samples() == metatensor::Labels(
             {"structure", "center"},
             {{0, 0}}
@@ -85,7 +87,7 @@ TEST_CASE("Calculator") {
         ));
 
         // H block
-        auto block = descriptor->block_by_id(0);
+        auto block = TensorMapHolder::block_by_id(descriptor, 0);
 
         auto values = block->values();
         CHECK(values.requires_grad() == true);
@@ -95,7 +97,7 @@ TEST_CASE("Calculator") {
         CHECK_THAT(grad_fn->name(), Catch::Matchers::Contains("rascaline_torch::RascalineAutograd"));
 
         // forward gradients
-        auto gradient = block->gradient("positions");
+        auto gradient = TensorBlockHolder::gradient(block, "positions");
         CHECK(*gradient->samples() == metatensor::Labels(
             {"sample", "structure", "atom"},
             {
@@ -117,7 +119,7 @@ TEST_CASE("Calculator") {
         CHECK(torch::all(gradient->values() == expected).item<bool>());
 
         // C block
-        block = descriptor->block_by_id(1);
+        block = TensorMapHolder::block_by_id(descriptor, 1);
 
         values = block->values();
         CHECK(values.requires_grad() == true);
@@ -127,7 +129,7 @@ TEST_CASE("Calculator") {
         CHECK_THAT(grad_fn->name(), Catch::Matchers::Contains("rascaline_torch::RascalineAutograd"));
 
         // forward gradients
-        gradient = block->gradient("positions");
+        gradient = TensorBlockHolder::gradient(block, "positions");
         CHECK(*gradient->samples() == metatensor::Labels(
             {"sample", "structure", "atom"},
             {{0, 0, 0}, {0, 0, 1}}
@@ -149,7 +151,7 @@ TEST_CASE("Calculator") {
         ));
 
         // H block
-        auto block = descriptor->block_by_id(0);
+        auto block = TensorMapHolder::block_by_id(descriptor, 0);
 
         auto values = block->values();
         CHECK(values.requires_grad() == true);
@@ -162,7 +164,7 @@ TEST_CASE("Calculator") {
         CHECK(block->gradients_list().empty());
 
         // C block
-        block = descriptor->block_by_id(1);
+        block = TensorMapHolder::block_by_id(descriptor, 1);
 
         values = block->values();
         CHECK(values.requires_grad() == true);
@@ -185,25 +187,25 @@ TEST_CASE("Calculator") {
         ));
 
         // H block
-        auto block = descriptor->block_by_id(0);
+        auto block = TensorMapHolder::block_by_id(descriptor, 0);
 
         auto values = block->values();
         CHECK(values.requires_grad() == false);
         CHECK(values.grad_fn() == nullptr);
 
         // forward gradients
-        auto gradient = block->gradient("positions");
+        auto gradient = TensorBlockHolder::gradient(block, "positions");
         CHECK(gradient->samples()->count() == 8);
 
         // C block
-        block = descriptor->block_by_id(1);
+        block = TensorMapHolder::block_by_id(descriptor, 1);
 
         values = block->values();
         CHECK(values.requires_grad() == false);
         CHECK(values.grad_fn() == nullptr);
 
         // forward gradients
-        gradient = block->gradient("positions");
+        gradient = TensorBlockHolder::gradient(block, "positions");
         CHECK(gradient->samples()->count() == 2);
     }
 }

diff --git a/rascaline/Cargo.toml b/rascaline/Cargo.toml
@@ -36,7 +36,7 @@ name = "soap-power-spectrum"
 harness = false
 
 [dependencies]
-metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "32ad5bb", features = ["rayon"]}
+metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "d97ea65", features = ["rayon"]}
 
 ndarray = {version = "0.15", features = ["approx-0_5", "rayon", "serde"]}
 num-traits = "0.2"

diff --git a/tox.ini b/tox.ini
@@ -19,10 +19,10 @@ lint-folders = "{toxinidir}/python" "{toxinidir}/setup.py"
 # we need to manually install dependencies for rascaline, since tox will install
 # the fresh wheel with `--no-deps` after building it.
 metatensor-core-requirement =
-    metatensor-core @ https://github.com/lab-cosmo/metatensor/archive/32ad5bb.zip\#subdirectory=python/metatensor-core
+    metatensor-core @ https://github.com/lab-cosmo/metatensor/archive/d97ea65.zip\#subdirectory=python/metatensor-core
 
 metatensor-torch-requirement =
-    metatensor-torch @ https://github.com/lab-cosmo/metatensor/archive/32ad5bb.zip\#subdirectory=python/metatensor-torch
+    metatensor-torch @ https://github.com/lab-cosmo/metatensor/archive/d97ea65.zip\#subdirectory=python/metatensor-torch
 
 build-single-wheel = --no-deps --no-build-isolation --check-build-dependencies