Package API

• asedb
  • asedb package
    • Submodules
    • asedb.abstract module
      • ArrayType
        • ArrayType.compare_values()
        • ArrayType.impl
        • ArrayType.process_bind_param()
        • ArrayType.process_result_value()
      • NamedArray
        • NamedArray.array_meta
        • NamedArray.array_meta_json
        • NamedArray.array_obj
        • NamedArray.from_np_array()
        • NamedArray.get_array()
        • NamedArray.id
        • NamedArray.last_update_time
        • NamedArray.name
        • NamedArray.set_array()
    • asedb.atoms_model module
      • AtomsArray
        • AtomsArray.array_meta_json
        • AtomsArray.array_obj
        • AtomsArray.atoms_id
        • AtomsArray.id
        • AtomsArray.last_update_time
        • AtomsArray.name
      • AtomsModel
        • AtomsModel.arrays
        • AtomsModel.calculation
        • AtomsModel.creation_time
        • AtomsModel.elements
        • AtomsModel.from_atoms()
        • AtomsModel.get_element_counts()
        • AtomsModel.has_calc
        • AtomsModel.id
        • AtomsModel.last_updated
        • AtomsModel.natoms
        • AtomsModel.pbc
        • AtomsModel.pbc_int
        • AtomsModel.project
        • AtomsModel.set_atoms()
        • AtomsModel.to_atoms()
      • CalcArray
        • CalcArray.array_meta_json
        • CalcArray.array_obj
        • CalcArray.calc_id
        • CalcArray.id
        • CalcArray.last_update_time
        • CalcArray.name
      • Calculation
        • Calculation.id
        • Calculation.atoms_id
        • Calculation.energy
        • Calculation.free_energy
        • Calculation.magmom
        • Calculation.fmax
        • Calculation.arrays
        • Calculation.add_array()
        • Calculation.arrays
        • Calculation.atoms_id
        • Calculation.drop_array()
        • Calculation.energy
        • Calculation.fmax
        • Calculation.free_energy
        • Calculation.from_calc()
        • Calculation.get_calc_kwargs()
        • Calculation.id
        • Calculation.magmom
      • Element
        • Element.atoms_id
        • Element.count
        • Element.id
        • Element.symbol
    • asedb.initialization module
      • create_schema()
      • initialize_engine()
      • make_sqlite_engine()
    • asedb.properties module
      • ArrayProperties
        • ArrayProperties.CHARGES
        • ArrayProperties.FORCES
        • ArrayProperties.MAGMOMS
        • ArrayProperties.STRESS
        • ArrayProperties.STRESSES
      • ValueProperties
        • ValueProperties.ENERGY
        • ValueProperties.FREE_ENERGY
        • ValueProperties.MAGMOM
    • asedb.time_utils module
      • datetime_from_timestamp()
      • get_posix_timestamp()
    • asedb.trajectory_model module
      • Trajectory
        • Trajectory.add_atoms()
        • Trajectory.atoms_list
        • Trajectory.id
        • Trajectory.project
        • Trajectory.to_atoms_list()
    • asedb.utils module
      • float_or_none()
    • asedb.version module
      • get_version()
    • Module contents
      • AtomsModel
        • AtomsModel.arrays
        • AtomsModel.calculation
        • AtomsModel.creation_time
        • AtomsModel.elements
        • AtomsModel.from_atoms()
        • AtomsModel.get_element_counts()
        • AtomsModel.has_calc
        • AtomsModel.id
        • AtomsModel.last_updated
        • AtomsModel.natoms
        • AtomsModel.pbc
        • AtomsModel.pbc_int
        • AtomsModel.project
        • AtomsModel.set_atoms()
        • AtomsModel.to_atoms()
      • Calculation
        • Calculation.id
        • Calculation.atoms_id
        • Calculation.energy
        • Calculation.free_energy
        • Calculation.magmom
        • Calculation.fmax
        • Calculation.arrays
        • Calculation.add_array()
        • Calculation.arrays
        • Calculation.atoms_id
        • Calculation.drop_array()
        • Calculation.energy
        • Calculation.fmax
        • Calculation.free_energy
        • Calculation.from_calc()
        • Calculation.get_calc_kwargs()
        • Calculation.id
        • Calculation.magmom
      • Element
        • Element.atoms_id
        • Element.count
        • Element.id
        • Element.symbol
      • Trajectory
        • Trajectory.add_atoms()
        • Trajectory.atoms_list
        • Trajectory.id
        • Trajectory.project
        • Trajectory.to_atoms_list()
      • initialize_engine()
      • make_sqlite_engine()