Package API
- asedb
- asedb package
- Submodules
- asedb.abstract module
- asedb.atoms_model module
AtomsArray
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
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
- asedb.initialization module
- asedb.properties module
- asedb.time_utils module
- asedb.trajectory_model module
- asedb.utils module
- asedb.version module
- 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
Trajectory
initialize_engine()
make_sqlite_engine()
- asedb package