Create a System class in Python - #325

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EricBoittier wants to merge 69 commits into

metatensor:metatomic-corefrom

EricBoittier:python-wrap-system

Commits on Oct 1, 2026

Add an empty metatomic-core python package, re-exporting metatomic-torch
Luthaf
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f1e5f69
Use pathlib for all path manipulations
Luthaf
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7177f3d
Switch main test runner from tox to cargo
Luthaf
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d50ae4a
Scaffold a new metatomic-core package
Luthaf
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a2f79d3
Draft the C API for metatomic-core
Luthaf
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65aad04
Implement PairListOptions json serialization

sofiia-chorna
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Luthaf
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5d4aae5
Implement JSON serialization for `Quantity`

GardevoirX
and
Luthaf
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b0b16d9
Validate quantities names
Luthaf
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ed5e948
Implement JSON serialization for ModelMetadata

alessandroforina
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Luthaf
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f58df2d
Add error handling based on metatensor

RMeli
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Luthaf
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4bf9e5c
Implement mta_string_t in the C API

johannes-spies
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Luthaf
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63cbe3d
Port unit parsing from metatomic-torch
Luthaf
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fd7dd7c
document mta_model_t and related functions in C API

sofiia-chorna
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Luthaf
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478f384
Add ModelCapabilities to the JSON structs
Luthaf
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eb1f633
Implement plugin registration and loading, model loading

frostedoyster
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Luthaf
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95ea6c4
Add a C model registration test

frostedoyster
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Luthaf
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7738f19
Implement System in metatomic-core

Luthaf
and
frostedoyster
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b9a1289
Implement `mta_format_metadata`

GardevoirX
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Luthaf
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55c1b86
Add unit conversion and error handling to C++

RMeli
authored and
Luthaf
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fee5207
Add C++ documentation
Luthaf
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f128463
Expose mta_model_t function in rust's Model struct

alessandroforina
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Luthaf
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a5eb8e0
Cleanup CMake code calling cargo
Luthaf
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709e202
C++ API to format model metadata (#266)

RMeli
authored and
Luthaf
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fd26387
Add C++ API for loading plugins

RMeli
authored and
Luthaf
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302647a
Re-enable Windows Rust tests
Luthaf
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9e48f31
Add a C API for systems
Luthaf
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dc6a8b2
Separate C++ and C API tests
Luthaf
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909ba52
Better fix to "no module named __pip__" in tests
Luthaf
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7579bc8
Bump MSRV to 1.88
Luthaf
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f086a9e
Update to edition 2024
Luthaf
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f3cc6a2
Implement serialization for Systems

Luthaf
and
frostedoyster
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6b70415
Remove double indirection (Box + Arc) in mta_system_t
Luthaf
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6238fb1
C++ metadata classes with JSON serialization/deserialization (#277)

RMeli
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Luthaf
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471449e
Implement System in the C++ API

frostedoyster
authored and
Luthaf
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7d4d2a7
Group all code accessing values in a new `kernels` module
Luthaf
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17e911a
Add cuda kernels for system validation
Luthaf
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543eaaf
Add custom metal kernels for system validation
Luthaf
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cfdb374
Cache reference values on device
Luthaf
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9310e3a
Remove cargo caching in CI, it interacts badly with our setup
Luthaf
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b9331c6
Use an output parameter in mta_load{_buffer}
Luthaf
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98d500e
Refactory quantity name parsing, keep the separate components accessible
Luthaf
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411ad2d
Add function to check that Quantity match the expected layout

GardevoirX
and
Luthaf
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29d1817
Update to metatensor-core v0.2.4
Luthaf
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8194679
C++ API for custom models (#314)

RMeli
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Luthaf
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50684ed
Setup examples/tutorials for the C API (#313)
Luthaf
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bbf85e0
Always handle System through an Arc
Luthaf
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6146aff
Handle multiple devices in ReferenceValue
Luthaf
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d4e4fa4
Add tests for cuda and metal kernels
Luthaf
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b74a32c
Add a scale_inplace kernel for unit conversion
Luthaf
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73ae2a9
Add a kernel to clone DLPack Tensors and use it to clone Systems
Luthaf
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a6d11c7
Add a check_atomic_types kernel
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0d0d913
Implement mta_execute_model
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8663cf3
Remove supported_outputs from mta_model_t
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72a2653
Use builders for metadata objects in C++ (#319)

RMeli
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Luthaf
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a1fb26d
Install nlohmann_json headers in include/metatomic/third-party/
Luthaf
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c9bbf88
Build the library in metatomic-core Python package

johannes-spies
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Luthaf
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6d8d04e
Serialization for C++ system

lucaskloss
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6b73f99
C declaration generation for Python and minimal library loading
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adf28ec
Remap path properly for code coverage
Luthaf
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f81cb09
Implement metadata classes in Python
Luthaf
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9bcc40a
C++ wrapper for mta_execute_model

RMeli
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a71d0ef
Add more status code that can be used by models
Luthaf
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2167bb6
C API tutorials for custom models and plugins (#320)

EricBoittier
and
Luthaf
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41edba0
Pass through exceptions in the C++ bindings

RMeli
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b7430cf
API to define plugins in C++

RMeli
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e3ed922
Print more details when regression tests fails
Luthaf
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09b9cf2
Add a Python System class wrapping mta_system_t

EricBoittier
authored and
Luthaf
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33fd484
Address review comments on the Python System class.

EricBoittier
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cursoragent
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aff9d7d

Commits on Oct 2, 2026

Enhance error handling in C API to prevent system drop on failure
EricBoittier
committed
7f308c3