API Reference

Reference pages below are generated directly from the package source with Griffe — signatures and docstrings stay in lockstep with the code, regenerated on every build.

Modules

• artifacts
• cell_list
• charmm_terms
• compatibility
• constraints
• core
• custom_force
• dft.band_unfolding
• dft.density
• dft.fft
• dft.forces
• dft.gga
• dft.grids
• dft.kpoints
• dft.mixing
• dft.nonlocal_pseudopotential
• dft.occupations
• dft.operators
• dft.optimization
• dft.optimize
• dft.periodic_cell_optimization
• dft.periodic_convergence
• dft.periodic_density_volume
• dft.periodic_electrostatics
• dft.periodic_forces
• dft.periodic_gth
• dft.periodic_observables
• dft.periodic_optimization
• dft.periodic_phonon_persistence
• dft.periodic_phonons
• dft.periodic_scf
• dft.periodic_stress
• dft.periodic_upf
• dft.plane_wave
• dft.potentials
• dft.pseudopotentials
• dft.references
• dft.restart
• dft.runtime_state
• dft.scf
• dft.spin_gga
• dft.stress
• dft.system
• dft.xc
• diagnostics
• examples
• force_evaluation
• forcefields
• gbsa
• initialize
• io
• lj
• md
• metal_kernels
• minimize
• mm
• neighbors
• nonbonded
• pme
• protocols
• replica_exchange
• runtime
• steering
• topology
• trajectory_adapters
• units
• validation
• virtual_sites
• visualization