aiidalab-qe-muon

Plugin to compute muon stopping sites and related properties via the aiida-muon and aiida-musconv AiiDA plugins

Installation

In order to load this plugin into QeApp, you need to switch to the main branch for your aiidalab-qe.

Then, install this plugin by:

pip install -e .

To also install the needed codes, if not already there, you can then run:

install_muon_codes

To automatically (nb: you can do it also by hands) install on a local/remote computer (already set up in AiiDA) the needed conda environment for undi calculations, open a verdi shell and run:

from aiida_pythonjob.utils import create_conda_env

```python
create_conda_env(
    "<computer_label>",           # Remote computer, already stored in the AiiDA database
    "<environment_name>",         # Name of the conda environment you are going to create
    modules=[],                   # Modules to be loaded in order to invoke conda
    pip=[
        "numpy~=1.26",
        "ase",
        "tqdm",
        "pandas",
        "pybind11",
        "git+https://github.com/mikibonacci/undi.git@update",
        ],  # Python packages to install via pip
    conda={                   # Conda-specific settings
        "channels": ["conda-forge"],  # Channels to use
        "dependencies": ["cloudpickle"]
    },
    install_conda=True,
)

for more details on this procedure, see the official aiida-pythonjob documentation.

License

MIT

Contact

miki.bonacci@psi.ch

Acknowledgements

We acknowledge support from:

• the NCCR MARVEL funded by the Swiss National Science Foundation;
• the PNRR MUR project ECS-00000033-ECOSISTER;