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.set_calculation()
      • AtomsModel.to_atoms()
    • CalcArray
      • CalcArray.array_meta_json
      • CalcArray.array_obj
      • CalcArray.calc_id
      • CalcArray.id
      • CalcArray.last_update_time
      • CalcArray.name
    • Calculation
      • 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.set_calculation()
      • AtomsModel.to_atoms()
    • Calculation
      • 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()