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Commits on Source 44
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Paul Erhart authored
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Paul Erhart authored
Updated links to ase documentation See merge request !242
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Paul Erhart authored
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Paul Erhart authored
Bug/fix read model behavior for missing version line See merge request !243
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Paul Erhart authored
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Paul Erhart authored
Raise clear ValueError for truncated/malformed nep.txt parameter counts See merge request !245
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Eric Lindgren authored
Fixed bug in CPUNEP implementation of qNEP See merge request !244
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Paul Erhart authored
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Paul Erhart authored
Add CALORINE_GPUMD_COMMAND environment variable for GPUNEP See merge request !246
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Paul Erhart authored
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Paul Erhart authored
Preserve qNEP charge_mode (1 vs 2) through Model read/write roundtrip See merge request !247
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Paul Erhart authored
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Paul Erhart authored
Fixed behavior See merge request !248
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Eric Lindgren authored
Added function for fast prediction via nep batching See merge request !249
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Eric Lindgren authored
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Eric Lindgren authored
Resolve "New functionality not showing in reference part of docs" Closes #141 See merge request !252
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Paul Erhart authored
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Paul Erhart authored
Added functionality for reordering species in models See merge request !250
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Paul Erhart authored
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Paul Erhart authored
Fix rank-2 tensor component-ordering behavior and unify Voigt-conversion handling See merge request !251
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Paul Erhart authored
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Paul Erhart authored
Fix negative volume for triclinic cells in read_thermodynamic_data Closes #140 See merge request !254
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Paul Erhart authored
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Paul Erhart authored
Fixed calculation of norm for per-atom rank-2 tensors in get_parity_data See merge request !255
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Eric Lindgren authored
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Eric Lindgren authored
change from whitelist to blacklist in fine_tuning_nep89 Closes #135 See merge request !253
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Paul Erhart authored
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Paul Erhart authored
Fix flaky GPUNEP MD tests See merge request !256
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Eric Lindgren authored
Route dipole-gradient `nep` invocations through CALORINE_NEP_COMMAND See merge request !257
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Paul Erhart authored
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Paul Erhart authored
Add mode=fixed to setup_training for pre-defined train/test splits See merge request !258
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Eric Lindgren authored
Fixed the handling of type-wise cutoff factors Closes #138 See merge request !260
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Paul Erhart authored
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Paul Erhart authored
Close remaining coverage gaps See merge request !261
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Paul Erhart authored
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Paul Erhart authored
Restructured tutorial suite See merge request !259
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Paul Erhart authored
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Paul Erhart authored
Review documentation See merge request !262
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Paul Erhart authored
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Paul Erhart authored
Release 3.5 See merge request !263