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Eric boittier/metatomic capi update - #1510
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Add the --enable-libmetatomic-core configure option, which probes the metatomic-core C++ API (metatomic::load_model / metatomic::execute_model) and links libmetatomic and libmetatensor without requiring libtorch. It defines __PLUMED_HAS_LIBMETATOMIC_CORE and the libmetatomic_core config key. Add regtest/metatomic/rt-core, a two-atom distance model written as a metatomic.NumpyModel Python script and loaded through metatomic's Python plugin, with explicit positions and strain gradients. The second frame crosses the periodic boundary. Document plugin models in the METATOMIC action and the module page, recommending Python NumpyModel scripts and linking PLUMED against the libmetatomic shipped in the metatomic-core Python package. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
EricBoittier
marked this pull request as draft
October 15, 2026 13:30
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| } // namespace metatomic | ||
| } // namespace PLMD | ||
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| #endif |
| } // namespace metatomic | ||
| } // namespace PLMD | ||
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| #endif |
| reinterpret_cast<const double (*)[3]>(&cell(0, 0)), | ||
| periodic.data(), | ||
| {vesin::VesinCPU, 0}, | ||
| options, |
carlocamilloni
marked this pull request as ready for review
October 15, 2026 16:52
carlocamilloni
marked this pull request as draft
October 15, 2026 16:53
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COPYRIGHTfile with the correct license information. Code should be released under an open source license. I also used the commandcd src && ./header.sh mymodulenamein order to make sure the headers of the module are correct.Tests