C++ API to format model metadata

metatomic-core/include/metatomic/model.hpp

@@ -1,7 +1,24 @@
 #pragma once
 
+#include <string>
+
 #include <metatomic.h>
+#include <metatomic/errors.hpp>
 
 namespace metatomic {
+    /// Render model metadata as a human-readable string.
+    ///
+    /// @param metadata a JSON-serialized `ModelMetadata` object as produced by a
+    ///     model's `metadata` callback
+    /// @return a human-readable rendering of the metadata
+    inline std::string format_metadata(const std::string& metadata) {
+        mta_string_t printed = nullptr;
+        auto status = mta_format_metadata(metadata.c_str(), &printed);
+        details::check_status(status);
+
+        auto result = std::string(mta_string_view(printed));
+        mta_string_free(printed);
 
+        return result;
+    }
 } // namespace metatomic

metatomic-core/tests/misc.cpp

@@ -107,10 +107,6 @@ TEST_CASE("metatdata formatting") {
     },
     "extra": {}
 })";
-    auto* mta_string = mta_string_create("");
-    REQUIRE(mta_string != nullptr);
-    auto status = mta_format_metadata(json.c_str(), &mta_string);
-    REQUIRE(status == MTA_SUCCESS);
     const auto* expected = R"(This is the name model
 ======================
 
@@ -136,6 +132,18 @@ Please cite the following references when using this model:
   * ref-2
   * ref-3
 )";
-    CHECK(std::string(mta_string_view(mta_string)) == expected);
-    mta_string_free(mta_string);
+
+    SECTION("C API") {
+        auto* mta_string = mta_string_create("");
+        REQUIRE(mta_string != nullptr);
+        auto status = mta_format_metadata(json.c_str(), &mta_string);
+        REQUIRE(status == MTA_SUCCESS);
+        CHECK(std::string(mta_string_view(mta_string)) == expected);
+        mta_string_free(mta_string);
+    }
+
+    SECTION("C++ API") {
+        auto result = metatomic::format_metadata(json);
+        CHECK(result == expected);
+    }
 }

python/metatomic_ase/pyproject.toml

@@ -55,4 +55,7 @@ filterwarnings = [
     "ignore:`compute_requested_neighbors_from_options` is deprecated and will be removed in a future version:UserWarning",
     # deprecation warning from warp/nvalchemi
     "ignore:warp.config.quiet is deprecated:DeprecationWarning",
+    # ASE
+    "ignore:Setting the shape on a NumPy array:DeprecationWarning",
+    "ignore:Use thermalize_momenta:DeprecationWarning",
 ]

python/metatomic_torch/pyproject.toml

@@ -65,4 +65,7 @@ filterwarnings = [
     "ignore:.*vesin.metatomic was only tested with metatomic.torch >=0.1.3,<0.2.*:UserWarning",
     # deprecation warning from vesin
     "ignore:`compute_requested_neighbors_from_options` is deprecated and will be removed in a future version:UserWarning",
+    # ASE
+    "ignore:Setting the shape on a NumPy array:DeprecationWarning",
+    "ignore:Use thermalize_momenta:DeprecationWarning",
 ]

python/metatomic_torchsim/pyproject.toml

@@ -62,4 +62,7 @@ filterwarnings = [
     "ignore:The 'nvalchemiops.neighborlist' module has been renamed to 'nvalchemiops.neighbors':DeprecationWarning",
     # deprecation warning from warp/nvalchemi
     "ignore:warp.config.quiet is deprecated:DeprecationWarning",
+    # ASE
+    "ignore:Setting the shape on a NumPy array:DeprecationWarning",
+    "ignore:Use thermalize_momenta:DeprecationWarning",
 ]