API reference

• Physics
  • Physical classes
  • Utilities
  • Background information
• Core
  • Constants
  • Cpu solvers
  • Gpu solvers
  • Utilities
• Input/Output
  • Input/Output Functions
  • Utility functions
• Batch calculations
  • Timers
  • Convergence
  • Examples
• Command line interface for grogupy
  • Scripts
  • Examples
• Visualization
  • Functions
  • Background information
  • Examples

grogupy

grogupy is a package capable of calculating magnetic interactions.

The main focus is on calculating the parameters of the generalized Heisenberg model including the exchange between the pairs and the anisotropy of the magnetic entities. This is done by reading in the Hamiltonian to a single non-collinear DFT calculation, where the DFT software can be non-orthogonal.

tqdm in grogupy

tqdm is optional in grogupy, but when it is in use grogupy uses its own wrapper to handle edge cases and print only on the root node, when there is MPI parallelization.

Configuration

This module contains the configuration from the environment, which helps to load or avoid the optional dependencies that can be part of grogupy. These optional dependencies are tqd, cupy for gpu acceleration and plotly for visualization.

Config(architecture, tqdm)

Configuration class of grogupy.

The CONFIG instance contains the configuration of grogupy.