The AiiDA common workflows project provides computational workflows, implemented in AiiDA, to compute various material properties using any of the quantum engines that implement it. The distinguishing feature is that the interfaces of the AiiDA common workflows are uniform, independent of the quantum engine that is used underneath to perform the material property simulations. These common interfaces make it trivial to switch from quantum engine. In addition to the common interface, the workflows provide input generators that automatically define the required inputs for a given task and desired computational precision. For more information, please refer to the online documentation.
If you use the workflow of this package, please cite the paper in which the work is presented:
S. P. Huber et al., npj Comput. Mater. 7, 136 (2021); doi:10.1038/s41524-021-00594-6
In addition, if you run the common workflows, please also cite:
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The AiiDA engine that manages the simulations and stores the provenance:
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Main AiiDA paper: S.P. Huber et al., Scientific Data 7, 300 (2020)
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AiiDA engine: M. Uhrin et al., Comp. Mat. Sci. 187 (2021)
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the quantum engine(s) that you will use. We provide below a table of references for your convenience.
| Engine | DOIs or URLs to be cited |
|---|---|
| ABINIT | 10.1016/j.cpc.2016.04.003 10.1016/j.cpc.2019.107042 10.1063/1.5144261 |
| BigDFT | 10.1063/5.0004792 |
| CASTEP | 10.1524/zkri.220.5.567.65075 |
| CP2K | 10.1002/wcms.1159 10.1063/5.0007045 |
| FLEUR | https://www.flapw.de |
| Gaussian | see instructions here |
| NWChem | 10.1063/5.0004997 |
| ORCA | 10.1002/wcms.81 10.1002/wcms.1327 |
| Quantum ESPRESSO | 10.1088/0953-8984/21/39/395502 10.1088/1361-648x/aa8f79 |
| SIESTA | 10.1063/5.0005077 10.1088/0953-8984/14/11/302 |
| VASP | 10.1103/physrevb.54.11169 10.1103/physrevb.59.1758 |