AiiDA-PyCCE is a plugin for running the PyCCE code in a high-throughput manner using the AiiDA framework.
If you use AiiDA-PyCCE, please remember to cite:
- Strategies to search for two-dimensional materials with long spin qubit coherence time M.Y. Toriyama, et al., npj 2D Mater. Appl., 9, 108 (2025)
Please also remember to cite:
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AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance S.P. Huber, et al., Sci. Data, 7, 300 (2020)
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Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows M. Uhrin, et al., Comput. Mater. Sci., 187, 110086 (2021)
- Download all source files
git clone https://github.com/mathtoriyama/aiida-pycce
- Navigate to the appropriate directory
cd aiida-pycce
- Install
pip install .
Please create the code using the PyCCE_Wrapper_2D.py script in the code directory. An example configuration file code_setup_pycce2d.yml is also provided. Please ensure that it's tailored to your specific system. The code can be created using the command:
verdi code create core.code.installed --config code_setup_pycce2d.yml
Please also remember to update the first line of PyCCE_Wrapper_2D.py.
For more information, check out the online guide on how to create external codes on AiiDA.
Check out the HT_2D_Hosts.py script in the examples folder.
This work was supported by the Midwest Integrated Center for Computational Materials (MICCoM). MICCoM is part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences, and Engineering Division through the Argonne National Laboratory, under contract No. DEAC02-06CH11357.