Implement System in metatomic-core

metatomic-core/Cargo.toml

@@ -16,9 +16,10 @@ bench = false
 [dependencies]
 metatensor = { version = "0.3.0" }
 once_cell = "1"
-dlpk = "0.3"
+dlpk = { version = "0.3", features = ["ndarray"]}
 json = "0.12"
 libloading = "0.8"
+ndarray = "0.17"
 
 
 [build-dependencies]

metatomic-core/include/metatomic.h

@@ -90,11 +90,19 @@ typedef enum mta_status_t {
    * Status code indicating serialization/deserialization errors
    */
   MTA_SERIALIZATION_ERROR = 3,
+  /**
+   * Status code indicating dlpack errors
+   */
+  MTA_DLPACK_ERROR = 4,
+  /**
+   * Status code indicating metatensor errors
+   */
+  MTA_METATENSOR_ERROR = 5,
   /**
    * Status code used by plugins when a model is not supported by the
    * current plugin
    */
-  MTA_MODEL_NOT_SUPPORTED_ERROR = 4,
+  MTA_MODEL_NOT_SUPPORTED_ERROR = 6,
   /**
    * Status code used when there is an internal error
    */

metatomic-core/src/c_api/status.rs

@@ -37,9 +37,13 @@ pub enum mta_status_t {
     MTA_IO_ERROR = 2,
     /// Status code indicating serialization/deserialization errors
     MTA_SERIALIZATION_ERROR = 3,
+    /// Status code indicating dlpack errors
+    MTA_DLPACK_ERROR = 4,
+    /// Status code indicating metatensor errors
+    MTA_METATENSOR_ERROR = 5,
     /// Status code used by plugins when a model is not supported by the
     /// current plugin
-    MTA_MODEL_NOT_SUPPORTED_ERROR = 4,
+    MTA_MODEL_NOT_SUPPORTED_ERROR = 6,
     /// Status code used when there is an internal error
     MTA_INTERNAL_ERROR = 255,
 }
@@ -107,8 +111,11 @@ impl From<Error> for mta_status_t {
             Error::InvalidParameter(_) => mta_status_t::MTA_INVALID_PARAMETER_ERROR,
             Error::Io(_) => mta_status_t::MTA_IO_ERROR,
             Error::Serialization(_) => mta_status_t::MTA_SERIALIZATION_ERROR,
+            Error::Dlpack(_) => mta_status_t::MTA_DLPACK_ERROR,
+            Error::Metatensor(_) => mta_status_t::MTA_METATENSOR_ERROR,
             Error::CallbackError(_) => unreachable!("already handled above"),
             Error::Internal(_) => mta_status_t::MTA_INTERNAL_ERROR,
+
         }
     }
 }

metatomic-core/src/lib.rs

@@ -46,6 +46,10 @@ pub enum Error {
     InvalidParameter(String),
     /// I/O error
     Io(Arc<std::io::Error>),
+    /// Error related to dlpack tensors, such as invalid tensor shapes or types
+    Dlpack(Arc<dlpk::ndarray::DLPackNDarrayError>),
+    /// Error coming from metatensor
+    Metatensor(metatensor::Error),
     /// Error coming from an external function used as a callback
     CallbackError(mta_status_t),
     /// Any other internal error, usually these are internal bugs.
@@ -58,6 +62,8 @@ impl std::fmt::Display for Error {
             Error::Serialization(e) => write!(f, "serialization error: {}", e),
             Error::InvalidParameter(e) => write!(f, "invalid parameter: {}", e),
             Error::Io(e) => write!(f, "io error: {}", e),
+            Error::Dlpack(e) => write!(f, "dlpack error: {}", e),
+            Error::Metatensor(e) => write!(f, "metatensor error: {}", e),
             Error::CallbackError(e) => write!(f, "callback error, status code: {:?}", e),
             Error::Internal(e) => write!(f,
                 "internal metatomic error (this is likely a bug, please report it): {}", e
@@ -74,6 +80,8 @@ impl std::error::Error for Error {
             | Error::Internal(_)
             | Error::CallbackError(_) => None,
             Error::Io(e) => Some(e),
+            Error::Dlpack(e) => Some(e),
+            Error::Metatensor(e) => Some(e),
         }
     }
 
@@ -102,3 +110,15 @@ impl From<std::io::Error> for Error {
         Error::Io(Arc::new(error))
     }
 }
+
+impl From<dlpk::ndarray::DLPackNDarrayError> for Error {
+    fn from(error: dlpk::ndarray::DLPackNDarrayError) -> Self {
+        Error::Dlpack(Arc::new(error))
+    }
+}
+
+impl From<metatensor::Error> for Error {
+    fn from(error: metatensor::Error) -> Self {
+        Error::Metatensor(error)
+    }
+}

metatomic-core/src/metadata.rs

@@ -9,16 +9,16 @@ use crate::units::validate_unit;
 #[derive(Debug, Clone)]
 pub struct PairListOptions {
     /// Cutoff radius for this pair list in the length unit of the model
-    cutoff: f64,
+    pub cutoff: f64,
     /// Whether the list is a full list (contains both the pair `i -> j` and `j -> i`)
     /// or a half list (contains only `i -> j`)
-    full_list: bool,
+    pub full_list: bool,
     /// Whether the list guarantees that only atoms within the cutoff are
     /// included (strict) or may also include pairs slightly beyond the cutoff
     /// (non-strict)
-    strict: bool,
+    pub strict: bool,
     /// List of strings describing who requested this pair list
-    requestors: Vec<String>,
+    pub requestors: Vec<String>,
 }
 
 impl std::cmp::PartialEq for PairListOptions {

metatomic-core/src/quantities.rs

@@ -41,7 +41,7 @@ fn is_valid_identifier(s: &str) -> bool {
 /// All components (namespace, name, variant) must be non-empty if they are
 /// present, and must be valid identifiers (alphanumeric + underscore, not
 /// starting with a digit).
-fn validate_quantity_name(name: &str) -> Result<(), Error> {
+pub(crate) fn validate_quantity_name(name: &str) -> Result<(), Error> {
     if STANDARD_QUANTITIES.contains(&name) {
         return Ok(());
     }
@@ -67,7 +67,12 @@ fn validate_quantity_name(name: &str) -> Result<(), Error> {
         }
     }
 
-    for component in main_part.split("::") {
+    if STANDARD_QUANTITIES.contains(&main_part) {
+        return Ok(());
+    }
+
+    let components: Vec<_> = main_part.split("::").collect();
+    for component in &components {
         if !is_valid_identifier(component) {
             return Err(Error::InvalidParameter(format!(
                 "invalid quantity name component '{}' in '{}': must be a valid identifier (alphanumeric or underscore, not starting with a digit)",
@@ -76,6 +81,13 @@ fn validate_quantity_name(name: &str) -> Result<(), Error> {
         }
     }
 
+    if components.len() == 1 {
+        return Err(Error::InvalidParameter(format!(
+            "'{}' is not a standard quantity name; custom quantity names must use '<namespace>::<name>'",
+            name
+        )));
+    }
+
     Ok(())
 }
 
@@ -289,7 +301,7 @@ mod tests {
                 vec![Gradients::Positions, Gradients::Strain],
             ] {
                 let quantity = Quantity {
-                    name: "test".into(),
+                    name: "test_ns::test".into(),
                     unit: "unit".into(),
                     description: Some("Hello".to_string()),
                     gradients: grads.clone(),
@@ -367,9 +379,7 @@ mod tests {
             "my_model::energy",
             "org::my_model::custom_qty",
             "ns1::ns2::ns3::energy",
-            "custom_name",
             "some_ns::name_with_underscores",
-            "_underscore_start",
             "_ns::_name",
         ];
         for name in custom {
@@ -388,6 +398,9 @@ mod tests {
         let error = validate_quantity_name("").expect_err("expected an error");
         assert_eq!(error.to_string(), "invalid parameter: quantity name cannot be empty in ''");
 
+        let error = validate_quantity_name("not_a_standard_name").expect_err("expected an error");
+        assert_eq!(error.to_string(), "invalid parameter: 'not_a_standard_name' is not a standard quantity name; custom quantity names must use '<namespace>::<name>'");
+
         let error = validate_quantity_name("/variant").expect_err("expected an error");
         assert_eq!(error.to_string(), "invalid parameter: quantity name cannot be empty in '/variant'");