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Implement a C API for metatomic - #232

Draft

Luthaf wants to merge 93 commits into

mainfrom

metatomic-core

Draft

Implement a C API for metatomic#232
Luthaf wants to merge 93 commits into
mainfrom
metatomic-core

Commits on Oct 20, 2026
- Add an empty metatomic-core python package, re-exporting metatomic-torch
  Luthaf
  committed
  75a383f
- Use pathlib for all path manipulations
  Luthaf
  committed
  75fd10f
- Switch main test runner from tox to cargo
  Luthaf
  committed
  50d1259
- Scaffold a new metatomic-core package
  Luthaf
  committed
  2b8a70c
- Draft the C API for metatomic-core
  Luthaf
  committed
  01bc92b
- Implement PairListOptions json serialization
  
  sofiia-chorna
  authored and
  Luthaf
  committed
  dab6e29
- Implement JSON serialization for `Quantity`
  
  GardevoirX
  and
  Luthaf
  committed
  9ddae18
- Validate quantities names
  Luthaf
  committed
  11ae694
- Implement JSON serialization for ModelMetadata
  
  alessandroforina
  and
  Luthaf
  committed
  c9172cb
- Add error handling based on metatensor
  
  RMeli
  authored and
  Luthaf
  committed
  1b290b4
- Implement mta_string_t in the C API
  
  johannes-spies
  authored and
  Luthaf
  committed
  3167522
- Port unit parsing from metatomic-torch
  Luthaf
  committed
  6bf6d4d
- document mta_model_t and related functions in C API
  
  sofiia-chorna
  authored and
  Luthaf
  committed
  f9593d5
- Add ModelCapabilities to the JSON structs
  Luthaf
  committed
  39bff8b
- Implement plugin registration and loading, model loading
  
  frostedoyster
  and
  Luthaf
  committed
  260539e
- Add a C model registration test
  
  frostedoyster
  authored and
  Luthaf
  committed
  ea6f8f3
- Implement System in metatomic-core
  
  Luthaf
  and
  frostedoyster
  committed
  00113df
- Implement `mta_format_metadata`
  
  GardevoirX
  authored and
  Luthaf
  committed
  18a9160
- Add unit conversion and error handling to C++
  
  RMeli
  authored and
  Luthaf
  committed
  557d4bf
- Add C++ documentation
  Luthaf
  committed
  931b5f1
- Expose mta_model_t function in rust's Model struct
  
  alessandroforina
  authored and
  Luthaf
  committed
  498ba07
- Cleanup CMake code calling cargo
  Luthaf
  committed
  1b27fb9
- C++ API to format model metadata (#266)
  
  RMeli
  authored and
  Luthaf
  committed
  b287597
- Add C++ API for loading plugins
  
  RMeli
  authored and
  Luthaf
  committed
  36325c7
- Re-enable Windows Rust tests
  Luthaf
  committed
  f98b580
- Add a C API for systems
  Luthaf
  committed
  e9d07fe
- Separate C++ and C API tests
  Luthaf
  committed
  90061fa
- Better fix to "no module named __pip__" in tests
  Luthaf
  committed
  fbd139b
- Bump MSRV to 1.88
  Luthaf
  committed
  7960084
- Update to edition 2024
  Luthaf
  committed
  53c5aaa
- Implement serialization for Systems
  
  Luthaf
  and
  frostedoyster
  committed
  74560d4
- Remove double indirection (Box + Arc) in mta_system_t
  Luthaf
  committed
  119e4d6
- C++ metadata classes with JSON serialization/deserialization (#277)
  
  RMeli
  authored and
  Luthaf
  committed
  2ac55ae
- Implement System in the C++ API
  
  frostedoyster
  authored and
  Luthaf
  committed
  94af8f9
- Group all code accessing values in a new `kernels` module
  Luthaf
  committed
  14e9071
- Add cuda kernels for system validation
  Luthaf
  committed
  e42ef0a
- Add custom metal kernels for system validation
  Luthaf
  committed
  b90ef7c
- Cache reference values on device
  Luthaf
  committed
  6d4ce0e
- Remove cargo caching in CI, it interacts badly with our setup
  Luthaf
  committed
  a2c30e2
- Use an output parameter in mta_load{_buffer}
  Luthaf
  committed
  6c72586
- Refactory quantity name parsing, keep the separate components accessible
  Luthaf
  committed
  53123bb
- Add function to check that Quantity match the expected layout
  
  GardevoirX
  and
  Luthaf
  committed
  bb8c287
- Update to metatensor-core v0.2.4
  Luthaf
  committed
  d049738
- C++ API for custom models (#314)
  
  RMeli
  authored and
  Luthaf
  committed
  6dc499b
- Setup examples/tutorials for the C API (#313)
  Luthaf
  committed
  f460d3e
- Always handle System through an Arc
  Luthaf
  committed
  6c54b91
- Handle multiple devices in ReferenceValue
  Luthaf
  committed
  17b2d98
- Add tests for cuda and metal kernels
  Luthaf
  committed
  a042c36
- Add a scale_inplace kernel for unit conversion
  Luthaf
  committed
  b7f9a92
- Add a kernel to clone DLPack Tensors and use it to clone Systems
  Luthaf
  committed
  d4e2122
- Add a check_atomic_types kernel
  Luthaf
  committed
  08cfa72
- Implement mta_execute_model
  Luthaf
  committed
  18d93b1
- Remove supported_outputs from mta_model_t
  Luthaf
  committed
  cbadc56
- Use builders for metadata objects in C++ (#319)
  
  RMeli
  authored and
  Luthaf
  committed
  6568e5e
- Install nlohmann_json headers in include/metatomic/third-party/
  Luthaf
  committed
  4b3f090
- Build the library in metatomic-core Python package
  
  johannes-spies
  authored and
  Luthaf
  committed
  f87e648
- Serialization for C++ system
  
  lucaskloss
  authored and
  Luthaf
  committed
  0aee6cd
- C declaration generation for Python and minimal library loading
  Luthaf
  committed
  83a5e40
- Remap path properly for code coverage
  Luthaf
  committed
  9d90d4f
- Implement metadata classes in Python
  Luthaf
  committed
  22f15a7
- C++ wrapper for mta_execute_model
  
  RMeli
  authored and
  Luthaf
  committed
  6d03e5b
- Add more status code that can be used by models
  Luthaf
  committed
  ba5b711
- C API tutorials for custom models and plugins (#320)
  
  EricBoittier
  and
  Luthaf
  committed
  9c73878
- Pass through exceptions in the C++ bindings
  
  RMeli
  authored and
  Luthaf
  committed
  acd3c0f
- API to define plugins in C++
  
  RMeli
  authored and
  Luthaf
  committed
  f64be59
- Print more details when regression tests fails
  Luthaf
  committed
  13a1db6
- Do not drop System if `add_custom_data/add_pairs` errors (#346)
  Luthaf
  committed
  c134703
- Add a C Lennard-Jones plugin for engine development (#326)
  
  EricBoittier
  and
  Luthaf
  committed
  c5ad49c
- Make sure to respect DLPack byte_offset in metal kernels
  Luthaf
  committed
  a3953ba
- Add a Python System class wrapping mta_system_t
  
  EricBoittier
  authored and
  Luthaf
  committed
  dc30736
- Implement models in Python
  Luthaf
  committed
  8ff71b8
- Load plugins and external models from Python
  Luthaf
  committed
  89e4d8e
- Allow loading the same plugin multiple time (#350)
  Luthaf
  committed
  9e1de9a
- Requested inputs and pair list can depend on which outputs will be computed
  Luthaf
  committed
  545d597
- Python plugin to define models as Python scripts
  Luthaf
  committed
  50a4844
- Add NumpyModel base class to allow defining custom models based on numpy
  Luthaf
  committed
  3656f55
Commits on Oct 22, 2026
- TorchModel base class for custom models using eager PyTorch
  Luthaf
  committed
  0073376
- Tweak argument order for Quantity constructor
  Luthaf
  committed
  0b34b9e
- Remove one level of indentation from the C++ API
  Luthaf
  committed
  9e7312d
Commits on Oct 23, 2026
- Validate units for standard dimensions
  Luthaf
  committed
  a370eee
- Numpy-based LennardJonesModel for testing
  Luthaf
  committed
  07cb876
Commits on Oct 26, 2026
- Also apply unit conversion to "positions" gradients
  Luthaf
  committed
  19a1a57
Commits on Oct 27, 2026
- Link metatomic-torch with the new metatomic-core
  Luthaf
  committed
  96088ab
- Remove deprecated metatomic.torch.ase_calculator
  Luthaf
  committed
  53364c0
- Remove ASE dependency in metatomic-torch tests
  Luthaf
  committed
  9f7c78a
- Use the -core unit function in -torch
  Luthaf
  committed
  25955b2
- Expose unit conversion in the Python API (#370)
  EricBoittier
  authored
  54769af
- Write missing parts of the C API reference documentation
  Luthaf
  committed
  c776550
Commits on Nov 2, 2026
- `mta_torch::PairListOptions` based on metatomic-core
  Luthaf
  committed
  e29bc6f
- `mta_torch::System` based on metatomic-core
  Luthaf
  committed
  41523a9
- Also use hex-encoded double for interaction_range in JSON
  Luthaf
  committed
  9e2c5c7
- `mta_torch::ModelMetadata` based on metatomic-core
  Luthaf
  committed
  308f672
Commits on Nov 5, 2026
- Allow running legacy metatomic-torch models through TorchModel (#366)
  EricBoittier
  authored
  292baad

Commits

Commits on Oct 20, 2026

Commits on Oct 22, 2026

Commits on Oct 23, 2026

Commits on Oct 26, 2026

Commits on Oct 27, 2026

Commits on Nov 2, 2026

Commits on Nov 5, 2026