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v0.10.0

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@YutackPark YutackPark released this 22 Oct 02:02
· 107 commits to main since this release
326a78d

[0.10.0]

SevenNet now has CI workflows and its python coverage is 78%!
Substantial changes in command-line apps and their outputs.
Previous functionalities are still accessible with correct flags (sevenn -m train_v1 ... , sevennet_graph_build --legacy ...)

Added

  • sevenn_preset for below changes
  • [train_v2]: train_v2, with lots of refactoring, support load_testset_path.
  • [train_v2]: SevenNetGraphDataset replaces old AtomGrpahDataset, which extends InMemoryDataset of PyG.
  • [train_v2]: sevenn_graph_build for SevenNetGraphDataset.
  • [train_v2]: Any additional datasets will be evaluated and recorded if it is given as 'load_{NAME}set_path' key.
  • Univ keyword for chemical_species
  • More options: energy_key, force_key, stress_key for sevenn_graph_build, than ase.calculator @thangckt
  • OpenMPI distributed training @thangckt

Changed

  • Some cumbersome things(type_map, requires_grad ), that hurt readability, are now hidden inside AtomGraphSequential.
  • log.sevenn and lc.csv automatically find a safe filename (log0.sevenn, log1.sevenn, ...) to avoid overwriting.
  • [train_v2]: train_v2 loads its training set via load_trainset_path, rather than previous load_dataset_path.
  • [train_v2]: log.csv -> lc.csv, and columns have no units, (easier to postprocess with it) but still on log.sevenn.
  • [train_v2]: Train valid split by ratio is temporarily removed
  • Previous presets are renamed with _v1 suffix

Fixed

  • [e3gnn_serial]: can continue simulation even when atom tag becomes not consecutive (removing atom dynamically), @gasplant64
  • [e3gnn_parallel]: undefined behavior when there is no atoms to send/recv (for non pbc system)
  • [e3gnn_parallel]: incorrect force/stress in some edge cases (too small simulation cell & 2 process)
  • [e3gnn_parallel]: revert commit 14851ef, now e3gnn_parallel is sane.
  • [e3gnn_*]: += instead of = when saving virial stress and forces @gasplant64
  • Now Logger correctly closes a file.
  • ... and lots of small bugs I found during writing pytest.

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