Welcome to asimtools’s documentation!

Contents:

• README
• Running asimmodules
  • Input files
    • env_input.yaml
    • calc_input.yaml
    • sim_input.yaml
    • Specifying Images/Atoms
  • Usage of asim-execute and asim-run
  • Output files
  • Checking job status and Restarting failed jobs
  • Importing functions from asimmodules and the API
• Custom asimmodules
  • 1. Build and test with a cheap calculator
  • 2. Wrap in a function
  • 3. Make the asimmodule use any calculator
  • 4. Make the asimmodule use any structure
  • 5. Final cleanup
  • 6. Running multiple simulations in a workflow
• Workflows
• API Docs
  • asimtools package
    • asimtools.asimmodules package
      • asimtools.asimmodules.benchmarking package
        • asimtools.asimmodules.benchmarking.parity module
        • Module contents
      • asimtools.asimmodules.elastic_constants package
        • asimtools.asimmodules.elastic_constants.cubic_energy_expansion module
        • Module contents
      • asimtools.asimmodules.eos package
        • asimtools.asimmodules.eos.postprocess module
        • Module contents
      • asimtools.asimmodules.geometry_optimization package
        • asimtools.asimmodules.geometry_optimization.ase_cubic_eos_optimization module
        • asimtools.asimmodules.geometry_optimization.atom_relax module
        • asimtools.asimmodules.geometry_optimization.cell_relax module
        • asimtools.asimmodules.geometry_optimization.optimize module
        • asimtools.asimmodules.geometry_optimization.symmetric_cell_relax module
        • Module contents
      • asimtools.asimmodules.lammps package
        • asimtools.asimmodules.lammps.lammps module
        • Module contents
      • asimtools.asimmodules.phonons package
        • asimtools.asimmodules.phonons.ase_phonons module
        • Module contents
      • asimtools.asimmodules.surface_energies package
        • asimtools.asimmodules.surface_energies.surface_energies module
        • Module contents
      • asimtools.asimmodules.transformations package
        • asimtools.asimmodules.transformations.scale_unit_cells module
        • Module contents
      • asimtools.asimmodules.vacancy_formation_energy package
        • asimtools.asimmodules.vacancy_formation_energy.vacancy_formation_energy module
        • Module contents
      • asimtools.asimmodules.workflows package
        • asimtools.asimmodules.workflows.calc_array module
        • asimtools.asimmodules.workflows.chained module
        • asimtools.asimmodules.workflows.distributed module
        • asimtools.asimmodules.workflows.image_array module
        • asimtools.asimmodules.workflows.sim_array module
        • Module contents
      • asimtools.asimmodules.do_nothing module
        • do_nothing()
      • asimtools.asimmodules.singlepoint module
      • asimtools.asimmodules.template module
      • Module contents
    • asimtools.calculators module
    • asimtools.job module
    • asimtools.utils module
    • Module contents
• Contributing

Indices and tables

• Index

• Module Index

• Search Page