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SMTG-Bham / ShakeNBreak

Defect structure-searching employing chemically-guided bond distortions
https://shakenbreak.readthedocs.io
MIT License
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ab-initio computational-chemistry dft distortions materials materials-design materials-informatics point-defects pymatgen python3 science semiconductors structure-searching symmetry-breaking vasp

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ShakeNBreak (SnB)

ShakeNBreak is a defect structure-searching method employing chemically-guided bond distortions to locate ground-state and metastable structures of point defects in solid materials. Docs here!

Main features include:

  1. Defect structure generation:
    • Automatic generation of distorted structures for input defects
    • Optionally, input file generation for geometry optimisation with several codes (VASP, CP2K, Quantum-Espresso, CASTEP & FHI-aims)
  2. Analysis:
    • Parsing of geometry relaxation results
    • Plotting of final energies versus distortion to demonstrate what energy-lowering reconstructions have been identified
    • Coordination & bonding analysis to investigate the physico-chemical factors driving an energy-lowering distortion
    • Magnetisation analysis (currently only supported for VASP)

The code currently supports VASP, CP2K, Quantum-Espresso, CASTEP & FHI-aims. Code contributions to support additional solid-state packages are welcome.

ShakeNBreak Summary

Literature

Installation

ShakeNBreak can be installed using pip:

  pip install shakenbreak

Alternatively if needed, it can also be installed from conda with:

  conda install -c conda-forge shakenbreak

If using VASP, in order for ShakeNBreak to automatically generate the pseudopotential input files (POTCARs), your local VASP pseudopotential directory must be set in the pymatgen configuration file $HOME/.pmgrc.yaml as follows:

  PMG_VASP_PSP_DIR: <Path to VASP pseudopotential top directory>

Within your VASP pseudopotential top directory, you should have a folder named POT_GGA_PAW_PBE which contains the POTCAR.X(.gz) files (in this case for PBE POTCARs). Please refer to the doped Installation docs if you have difficulty with this.

The font Montserrat (Open Font License) will be installed with the package, and will be used by default for plotting.

Developer installation

For development work, ShakeNBreak can also be installed from a copy of the source directory:

  1. Download ShakeNBreak source code using the command: 
    git clone https://github.com/SMTG-Bham/ShakeNBreak
  2. Navigate to root directory: 
    cd ShakeNBreak
  3. Install the code, using the command: 
    pip install -e .

    This command tries to obtain the required packages and their dependencies and install them automatically.

Usage

Python API

ShakeNBreak can be used through a Python API, as exemplified in the SnB Python API tutorial, with more info available on the docs.

Command line interface

Alternatively, the code can be used via the command line: ShakeNBreak CLI

The functions provided include:

More information about each function and its inputs/outputs are available from the CLI section of the docs or using -h help option (e.g. snb -h).

We recommend at least looking through the tutorials when first starting to use ShakeNBreak, to familiarise yourself with the full functionality and workflow.

Code Compatibility

ShakeNBreak is built to natively function using pymatgen Defect objects (docs available here) and be compatible with the most recent version of pymatgen. If you are receiving pymatgen-related errors when using ShakeNBreak, you may need to update pymatgen and/or ShakeNBreak, which can be done with:

pip install --upgrade pymatgen shakenbreak

ShakeNBreak can take pymatgen Defect objects as input (to then generate the trial distorted structures), but also can take in pymatgen Structure objects, doped defects or structure files (e.g. POSCARs for VASP) as inputs. As such, it should be compatible with any defect code (such as doped, pydefect, PyCDT, PyLada, DASP, Spinney, DefAP, PyDEF...) that generates these files. Please let us know if you have any issues with compatibility, or if you would like to see any additional features added to ShakeNBreak to make it more compatible with your code.

Contributing

Bugs reports, feature requests and questions

Please use the Issue Tracker to report bugs or request new features.

Contributions to extend this package are very welcome! Please use the "Fork and Pull" workflow to do so and follow the PEP8 style guidelines.

See the Contributing Documentation for detailed instructions.

Tests

Unit tests are in the tests directory and can be run from the top directory using unittest. Automatic testing is run on the master and develop branches using Github Actions. Please run tests and add new tests for any new features whenever submitting pull requests.

Acknowledgements

ShakeNBreak has benefitted from feedback from many members of the Walsh and Scanlon research groups who have used / are using it in their work, including Adair Nicolson, Xinwei Wang, Katarina Brlec, Joe Willis, Zhenzhu Li, Jiayi Cen, Lavan Ganeshkumar, Daniel Sykes, Luisa Herring-Rodriguez, Alex Squires, Sabrine Hachmioune and Chris Savory.

Studies using ShakeNBreak

License and Citation

ShakeNBreak is made available under the MIT License.

If you use it in your research, please cite:

You may also find this Preview paper useful, which discusses the general problem of defect structure prediction:

BibTeX entries for these papers are provided in the CITATIONS.md file.

Requirements

ShakeNBreak is compatible with Python 3.9 - 3.12 and requires the following open-source python packages: