Standalone utilities and abstract base classes in the tools package.
Abstract Base Classes
| Class |
Module |
Description |
BaseCalculator |
calculator |
Abstract base for geometry optimization (relax()) and single-point evaluation (calculate()) |
BaseMDCalculator |
md |
Abstract base for molecular dynamics (run()) |
Utilities
| Class |
Module |
Description |
TrajectoryObserver |
trajectory |
Records atomic positions, energies, and forces during relaxation or MD |
StabilityMap |
stability_map |
Phase stability analysis and visualization |
CoherentStabilityMap |
stability_map |
StabilityMap with a coherent-elastic Gibbs energy correction |
PhaseFieldModel |
cahn_hilliard |
Cahn-Hilliard phase field simulation |
SimulationGrid |
cahn_hilliard |
Grid definition for phase field simulations |
MaterialParameters |
cahn_hilliard |
Material parameter container for phase field |
Sqs2tdb |
sqs2tdb |
Convert SQS structures to TDB thermodynamic database files (PhaseForge) |
SqsGenerator |
sqsgen |
Generate Special Quasirandom Structures (SQS) |
ClusterExpansion |
cluster_expansion |
Cluster expansion construction and fitting |
BondLatticeParameter |
bond_lattice_parameter |
Bond-length-based lattice parameter estimation |