Command-line Tutorials¶ Single Point Set up environment (optional) Prepare data Command-line help and options Running single point calculations Using configuration files Running multiple calculations Output files Reusing configuration files Setting keyword arguments Geometry Optimization Set up environment (optional) Command-line help and options Running geometry optimisation calculation Trajectories Cell optimisation Setting the unit cell filter Constant pressure and symmetry refinement Comparing MACE to Orb Molecular Dynamics Set up environment (optional) Prepare data and modules NVT Analysing the simulation Continuing the simulation Correlations at runtime Analysing correlations Heating Extensions Equation of State Set up environment (optional) Prepare data Command-line help and options Equation of state for α-quartz Equation of state for β-quartz Phonons Set up environment (optional) Prepare data Command-line help and options simple calculation advanced options phonons under pressure isotropic optimisation of the cell using a path for band structure extra bits Nudged Elastic Band Aim Set up environment (optional) Prepare data Command-line help and options run a simple Nudged Elastic Bands 0 water molecules case 1 water molecule 2 water molecules extra bits Elasticity Set up environment (optional) Prepare modules Generation of samples Elasticity calculations