API reference¶
The public API is the fastmace namespace, imported as import fastmace as fm.
Importing it loads neither torch nor MACE; each name is resolved at first use.
| Name | Page |
|---|---|
fm.md |
Quick runs |
fm.load, fm.ForceField, fm.Workload |
Models and force fields |
fm.Simulation |
Simulation |
fm.integrators |
Integrators |
fm.optimize |
Optimisers |
fm.mc |
Monte Carlo |
fm.protocols |
Protocols and schedules |
fm.Output |
Output |
fm.D3 |
Dispersion |
fm.calc, fastmace.ase |
ASE front end |
| exceptions | Errors |
Units follow ASE: Å, eV, eV/Å, K and amu, times in fs at the API, pressure in
GPa only where a name ends in _GPa.
runtime_info ¶
runtime_info()
The file-lock mode and CUDA driver-cache status of this process (a frozen record).
RuntimeInfo
dataclass
¶
Process-wide import-time settings, for provenance (SPEC §13).