hippynn-0.1.3

What's Changed

• fix optional imports in molecular dynamics submodule

Full Changelog: hippynn-0.1.2...hippynn-0.1.3

hippynn-0.1.2

What's Changed

• Add coarse-graining tools.
• Add additional tools for analyzing MD trajectories.
• Various bug fixes.

Full Changelog: hippynn-0.1.1...hippynn-0.1.2

hippynn-0.1.1

What's Changed

• Add hip-hop-nn by @lubbersnick in #139
• Database immediately converts to torch by @shinkle-lanl in #140
• enable sparse tensors in database by @lubbersnick in #141
• Improvements to pair finding by @lubbersnick in #142
• add matPES example by @lubbersnick in #143
• Fix training to stress in PBC by @lubbersnick in #145
• Use LAMMPS hooks for comms between interaction layers by @fglines-nv in #132
• Added fix for empty h5 files by @bnebgen-LANL in #146
• fix stress graph creation by @lubbersnick in #147

New Contributors

• @fglines-nv made their first contribution in #132

Full Changelog: hippynn-0.1.0...hippynn-0.1.1

hippynn-0.1.0

What's Changed

• Add timeplot scaling setting by @shinkle-lanl in #58
• add features and example for using them by @lubbersnick in #62
• add weights for loss functions by @lubbersnick in #63
• Updated Cusp Regularization by @sakibmatin in #59
• remove need for backwards compatibility operation in feature nodes by @lubbersnick in #65
• energy initialization by @shinkle-lanl in #66
• Deploy versioneer 0.29 by @lubbersnick in #64
• Ensemble creation feature by @lubbersnick in #68
• Added write_h5 function by @bnebgen-LANL in #70
• fix coordinate wrapping issue by @shinkle-lanl in #73
• Add custom MD driver and improve pairfinder memory performance by @shinkle-lanl in #71
• add documentation for new md code by @shinkle-lanl in #76
• add documentation for new md code by @shinkle-lanl in #77
• 06102024 add optimizer/ with batch FIRE algorithm implemented with py… by @amateurcat in #78
• update docstring format in molecular_dynamics/md.py for compatibility with sphinx by @shinkle-lanl in #79
• fix imports issue causing error when building docs by @shinkle-lanl in #80
• minor changes to MD code & its documentation by @shinkle-lanl in #81
• Enabled removing leading comments from json DB by @bnebgen-LANL in #83
• Added variable to limit pytorch memory in lammps interface by @bnebgen-LANL in #85
• [WIP] Add custom triton kernels by @cagrikymk in #84
• Update Optimizer by @amateurcat in #82
• Fix bug with custom kernels not working on non-default device. by @lubbersnick in #87
• Add database features by @lubbersnick in #86
• update MLIAP to better find unavailable devices. by @lubbersnick in #91
• Improve speed of bond order regression by @lubbersnick in #92
• Add units to lammps interface and fix kokkos+cpu bug. by @lubbersnick in #90
• Check cuda device capability for triton kernel initialization. by @sakibmatin in #93
• Add pytorch lightning trainer by @lubbersnick in #99
• Add coarse-graining example by @shinkle-lanl in #98
• change setup to include pyproject.toml file by @shinkle-lanl in #97
• Many documentation updates, small tweaks to database interface. by @lubbersnick in #100
• Check cuda - torch.cuda.get_device_capability by @mgt16-LANL in #102
• Add the documentation and examples for hyperparameter tuning by @tautomer in #103
• Many improvements to documentation, some workflow improvements by @lubbersnick in #105
• Fix documentation workflow by @lubbersnick in #106
• Custom kernel improvements by @lubbersnick in #107
• fix bug with saving batched MD results by @shinkle-lanl in #109
• clarify language on units for custom MD algorithms, remove default units by @shinkle-lanl in #112
• new example by @shinkle-lanl in #108
• change method of custom MD driver for handling units by @shinkle-lanl in #115
• add missing import by @shinkle-lanl in #116
• fix StressForceNode by @shinkle-lanl in #110
• Fix some issues with the speed tests in custom kernels by @lubbersnick in #117
• improve ensembling robustness and documentation by @lubbersnick in #119
• fix error handling for custom kernel benchmarking by @lubbersnick in #120
• Add atomization-consistent training by @lubbersnick in #123
• add species indexing node by @shinkle-lanl in #128
• Kdtree fix by @shinkle-lanl in #130
• new Langevin MD integrator implemented by @shinkle-lanl in #129
• Add batched prediction to molecular dynamics by @miketynes in #134
• Add LAMMPS MD option to coarse graining example by @shinkle-lanl in #135
• add easy method to swap pairfinder on GraphModules and Predictors by @shinkle-lanl in #133
• Fix torch.load weights_only argument compatibility by @shinkle-lanl in #136
• add backwards compatibility to add_safe_globals calls by @lubbersnick in #138

New Contributors

• @amateurcat made their first contribution in #78
• @cagrikymk made their first contribution in #84
• @miketynes made their first contribution in #134

Full Changelog: hippynn-0.0.3...hippynn-0.1.0

hippynn-0.0.3

Updating to version 0.0.3 . Please note that the minimum python version has been updated to 3.9

What's Changed

• mliap interface works with hipnn-coulomb architecture by @sakibmatin in #38
• Interface fix by @bnebgen-LANL in #44
• add example of how to use pair finding in isolation by @lubbersnick in #40
• Allow variable stepping APIs for different optimizers by @lubbersnick in #39
• convert fitting of e0 to take place in float64 by @lubbersnick in #46
• add example for finding close contacts by @lubbersnick in #47
• Lammps null fix by @bnebgen-LANL in #48
• Nodes, docs, and an example for excited states by @tautomer in #42
• Allow ASE dbs with not all same entries. by @mgt16-LANL in #49
• Add fuzzy histogram, pair-finder memory, and KD Tree pair-finder nodes; fix bugs by @EShinkle1 in #50
• Added feature for saving checkpoint every certain epochs by @peterli3819 in #51
• Fix vecmag class from earlier modification by @bnebgen-LANL in #52
• Add MultiGradient node and implement minor improvements and bug fixes for KDTree and Memory nodes by @EShinkle1 in #53
• For updating to python 3.9 by @lubbersnick in #56

Full Changelog: hippynn-0.0.2a2...hippynn-0.0.3

Update workflows

hippynn-0.0.2a2

update workflow

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