Fix Windows tests? #11
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We can also disable the windows tests for now. |
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For some reason, it looks like the build of metatensor's Rust package as a dependency of rascaline Rust package fails. The second CMake instance seems to be using the right CMake generator ( The full call stack looks like Might be worth dropping Windows tests for now, until we figure out what's going on here. |
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Co-authored-by: Philip Loche <[email protected]>
Co-authored-by: Philip Loche <[email protected]>
* Write train output to hydra's output directory * Added evaluation function * Add usage example for cli interface * update train cli * Disable MacOS tests * Add cli skeleton for exporter --------- Co-authored-by: frostedoyster <[email protected]>
…tures (#126) --------- Co-authored-by: Guillaume Fraux <[email protected]>
implement `ReduceLROnPlateau` as a default scheduler of learning rate, and also introduce `early_stopping_patience` as a training parameter for both SOAP-BPNN and alchemical models
* Added selected atoms and per-atom properties support for PET * A bit of cleanup * Updated interaction between per_atom and selected_atoms * Working prototype of LAMMPS-PET interface * Linting fix * Fixed naming convention * Fixed tests * Added suggested changes * Fixed missing fixture * Fixed the case of zero neighbors in building batch dict * Fixed zero neighbors case * Fixed a bug with zero neighbors * Added test for model compatibility with original PET * Linting fix * Resolved an issue with isolated atoms with domain decomposition * Empty NL fix * Linting fix * Updated torch_alchemical version * Fixed pet compatibility test description * Updated PET dependency for SelfContributionsWrapper
* Fix SOAP feature count and sparsity in SOAP-BPNN * Fix SOAP-BPNN regression tests co-authored by @SanggyuChong
--------- Co-authored-by: Sanggyu Chong <[email protected]>
* username update * update in other places
--------- Co-authored-by: Luthaf <[email protected]>
Single letter spelling error.
* Make it clear upon logging that errors are always virial errors (and not stress) * Weight energies and virials by default, with an option to turn it off * Add (per atom) in logs if quantities are returned per-atom * Reduce code repetition
…n modules (#55) --------- Co-authored-by: frostedoyster <[email protected]> Co-authored-by: Filippo Bigi <[email protected]>
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