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Pull requests: metatensor/metatomic

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Pull requests list

Implement System in the C++ API
#279 opened Jul 5, 2026 by frostedoyster Contributor Loading…
2 tasks done
Add MetatomicCalculator.compute_energy_ensemble_gradients
#278 opened Jul 3, 2026 by ppegolo Contributor • Draft
1 of 4 tasks
3
C++ classes with JSON serialization/deserialization
#277 opened Jul 2, 2026 by RMeli Member Loading…
4 tasks
9
Custom cuda and metal kernels for system validation
#274 opened Jun 30, 2026 by Luthaf Member Loading…
1 of 4 tasks
Implement augmentation routines in metatomic
#264 opened Jun 17, 2026 by ppegolo Contributor Loading…
2 of 4 tasks
17
Add minimal ORCA external optimizer example (closes #228)
#262 opened Jun 15, 2026 by EricBoittier Loading…
5 of 6 tasks
1
8
Make quantity a module and implement check_quantities
#256 opened Jun 4, 2026 by GardevoirX Contributor Loading…
4 tasks
3
Add serialization for System
#252 opened Jun 1, 2026 by frostedoyster Contributor Loading…
2 tasks done
Implement functions for C++ interface
#239 opened May 28, 2026 by frostedoyster Contributor Loading…
2 tasks
6
Implement a C API for metatomic
#232 opened May 21, 2026 by Luthaf Member • Draft
2 of 8 tasks
14
Unify pick_device between C++ and Python Breaking change
#209 opened Apr 23, 2026 by PicoCentauri Contributor Loading…
1
2
Add SymmetrizedModel
#119 opened Nov 18, 2025 by ppegolo Contributor • Draft
4 tasks
doc(euncertainty): Correct note
#117 opened Nov 14, 2025 by HaoZeke Member • Draft
4 tasks
4
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