Tools for data generation. Currently highly experimental.

datageneration

• ofdft_initializer
  • OFDFTInitializer
    • OFDFTInitializer.parameters
    • OFDFTInitializer.atoms
    • OFDFTInitializer.dftpy_configuration
    • OFDFTInitializer.get_equilibrated_configuration()
• trajectory_analyzer
  • TrajectoryAnalyzer
    • TrajectoryAnalyzer.parameters
    • TrajectoryAnalyzer.average_distance_equilibrated
    • TrajectoryAnalyzer.distance_metrics_denoised
    • TrajectoryAnalyzer.distances_realspace
    • TrajectoryAnalyzer.first_considered_snapshot
    • TrajectoryAnalyzer.last_considered_snapshot
    • TrajectoryAnalyzer.target_calculator
    • TrajectoryAnalyzer.get_first_snapshot()
    • TrajectoryAnalyzer.get_snapshot_correlation_cutoff()
    • TrajectoryAnalyzer.get_uncorrelated_snapshots()
    • TrajectoryAnalyzer.uncache_properties()
    • TrajectoryAnalyzer.first_snapshot
    • TrajectoryAnalyzer.snapshot_correlation_cutoff
    • TrajectoryAnalyzer.trajectory