aiida-muon

aiida-muon is allows to find candidate muon implantation sites and hyperfine field by DFT supercell relaxations and from further symmetry and kinetics analysis.

status stable

AiiDA >=2.0,<3

General information

Install pip install git+https://github.com/positivemuon/aiida-muon

Source code https://github.com/positivemuon/aiida-muon

Documentation No documentation provided by the package author.

Author(s) Muon group Parma

Python import import aiida_muon

Registry checks

All checks passed

Plugins provided

Workflows 3

Entry points

WorkChains and work functions aiida.workflows

muon.find_muon

class: aiida_muon.workflows.find_muon:FindMuonWorkChain

WorkChain for finding candidate muon implantation sites in a crystal. The workflow proceeds through the following stages: 1. **Supercell size determination** – either uses the ``sc_matrix`` provided by the user, or calls ``IsolatedImpurityWorkChain`` to determine the minimum converged supercell automatically. 2. **Initial muon sites** – the NICHE algorithm distributes candidate muon positions on a grid over the unit cell, respecting the ``mu_spacing`` distance constraint. 3. **Supercell generation** – each starting site is embedded into a supercell. 4. **Pre-relaxation (optional)** – reduce the number of DFT calculations by first relaxing with a cheap method: - ``gamma_pre_relax=True``: Γ-point-only DFT relaxation. - ``ML_pre_relax=True``: MLIP relaxation via ``PythonJob`` (experimental). After each pre-relaxation step, a clustering pass removes duplicates before the next (more expensive) step runs. 5. **Full DFT relaxation** – one ``PwRelaxWorkChain`` per surviving supercell (skipped when ``full_dft_relax=False``). 6. **Clustering** – relaxed muon positions are grouped by spatial proximity and energy; symmetry-equivalent sites are merged. 7. **Hyperfine and dipolar fields** (magnetic materials only) – a final SCF calculation places the muon at the origin (``PwBaseWorkChain``); the contact hyperfine field is evaluated from the spin density via ``pp.x``, and the classical dipolar field is computed with ``muesr``. Monitor support --------------- When ``aiida-monitor`` is installed, the ``aiida_monitor.default_monitor`` is attached automatically to every ``PwBaseWorkChain`` relaxation step (controlled by ``activate_monitors`` in ``get_builder_from_protocol``). Additional monitors can be passed via ``monitor_entry_point_list``.

Input	Required	Valid types	Description
`relax`	true	`Data`	Inputs for SCF calculations.
`ML_pre_relax`	false	`Bool`	To run ML pre-relaxation or not
`charge_supercell`	false	`Bool, NoneType`	To run charged supercell for positive muon or not (neutral supercell)
`full_dft_relax`	false	`Bool`	Whether to run full k-mesh DFT relaxation. Set to False to skip DFT relaxation entirely (e.g. when only MLIP or Gamma pre-relaxation results are needed).
`gamma_pre_relax`	false	`Bool`	To run gamma pre-relaxation or not
`hubbard`	false	`Bool, NoneType`	To check and get Hubbard U value or not
`hubbard_dict`	false	`Dict, NoneType`	Dictionary of Hubbard U values
`impuritysupercellconv`	false	`Data`	the preprocess IsolatedImpurityWorkChain step, if needed.
`kpoints_distance`	false	`Float`	The minimum desired distance in 1/Å between k-points in reciprocal space.
`magmom`	false	`List, NoneType`	List of 3D magnetic moments in Bohr magneton of the corresponding input structure if magnetic
`metadata`	false
`mu_spacing`	false	`Float, NoneType`	Minimum distance in Angstrom between two starting muon positions generated on a grid.
`niche_atom`	false	`Str, NoneType`	Chemical symbol of the impurity atom to use for muon site generation.
`pp_code`	false	`Code, NoneType`	The pp.x code-computer for post processing only if magmom is supplied
`pp_metadata`	false	`dict, NoneType`	Preferred metadata and scheduler options for pp.x
`pre_clustering`	false	`Bool, NoneType`	Whether to analyze and recompute structures after each pre-relaxation step. For full relax, it is always reanalyzed.
`pseudo_family`	false	`Str, NoneType`	The label of the pseudo family
`pwscf`	false	`Data`	Inputs for final SCF calculation with the muon at the origin.
`qe_settings`	false	`Dict, NoneType`	Preferred settings for the calc, otherwise default is used
`sc_matrix`	false	`List, NoneType`	List of length 1 for supercell size
`spin_pol_dft`	false	`Bool, NoneType`	Spin-polarised DFT simulation or not
`structure`	false	`StructureData, HubbardStructureData, NoneType`	Input initial structure
`supercells_list`	false	`List, NoneType`	List of supercells to be used for the relaxation

Output	Required	Valid types	Description
`all_index_uuid`	true	`Dict`
`all_sites`	true	`Dict`
`unique_sites`	true	`Dict`	Unique sites after clustering
`unique_sites_dipolar`	false	`List`
`unique_sites_hyperfine`	false	`Dict`

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
404	The IsolatedImpurityWorkChain subprocesses failed
405	One of the PwRelaxWorkChain subprocesses failed
406	One of the PwBaseWorkChain subprocesses failed
407	One of the PPWorkChain subprocesses failed
408	No supercells available: try to decrease mu_spacing.

muon.fine_tuning
aiida_muon.workflows.finetuning:FineTuningWorkChain
muon.active_learning
aiida_muon.workflows.active_learning:ActiveLearningWorkChain