aiida-common-workflows 0.1.0

AiiDA package with utilities and interfaces for common workflows.

aiida-common-workflows

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.

How to cite

If you use the workflow of this package, please cite the original paper (doi:). In addition, one should cite the quantum engines whose implementations are used.

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
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