CHANGELOG.md

Changelog

0.1.2

Node I/O Changes

• add img_selection = zntrack.outs_path(zntrack.nwd / "selection.png") to each ConfigurationSelection Node
• add memory = zntrack.params(1000) to ConfigurationComparison
• add threshold: float = zntrack.params(None) to KernelSelection
• add reduction_axis = zntrack.params and dim_reduction: str = zntrack.params to ThresholdSelection
• add nl_skin: float = params(0.5) and transformations: dict[str, dict] = params(None) to the ApaxEnsemble
• add BatchKernelSelection
• add seed: int = params() to ASEMD and wrap: bool to wrap the coordinates during the simulation
• add pbc: bool to Packmol to fix PBC not supported by PACKMOL
• add num_ramp_oscillations: float to BoxOscillatingRampModifier
• remove train_log_file from apax Node
• add density to RescaleBoxModifier
• add fraction_traceless parameter to NPTThermostat
• add TorchD3NL calculator
• add HookeanConstraint calculator
• add FixedBondLengthConstraint calculator