AiiDA common workflows (ACWF) package: aiida-common-workflows

^{_{(Image © Giovanni Pizzi, 2021)}}

The AiiDA common workflows (ACWF) 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.

How to cite

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:

1. The AiiDA engine that manages the simulations and stores the provenance:

   • Main AiiDA paper: S.P. Huber et al., Scientific Data 7, 300 (2020)

   • AiiDA engine: M. Uhrin et al., Comp. Mat. Sci. 187 (2021)

2. 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
GPAW	10.1103/PhysRevB.71.035109 10.1088/0953-8984/22/25/253202
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
WIEN2k	10.1063/1.5143061

Examples of use

This AiiDA common workflows package was used as the core engine to run all simulations for the paper:

E. Bosoni et al., How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nat. Rev. Phys. 6, 45 (2024)

The corresponding scripts to run simulations and analyze the data can be found on the acwf-verification-scripts GitHub repository.

Acknowledgements

We acknowledge support from the NCCR MARVEL, a National Centre of Competence in Research, funded by the Swiss National Science Foundation (grant number 205602), and from the EU Centre of Excellence "MaX – Materials Design at the Exascale" (Horizon 2020 EINFRA-5, Grant No. 676598; H2020-INFRAEDI-2018-1, Grant No. 824143).