aiida-common-workflows


Nameaiida-common-workflows JSON
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SummaryPackage that defines common interfaces for workflows that are implemented in AiiDA for various quantum engines.
upload_time2023-09-16 12:34:29
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requires_python>=3.8,<3.10
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keywords aiida workflows
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            # AiiDA common workflows (ACWF) package: `aiida-common-workflows`
![AiiDA common workflows](docs/source/images/calculator.jpg)
<sup><sub>(Image © Giovanni Pizzi, 2021)</sub></sup>

The AiiDA common workflows (ACWF) project provides computational workflows, implemented in [AiiDA](https://www.aiida.net), 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](https://aiida-common-workflows.readthedocs.io/en/latest/).


## 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](https://doi.org/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)](https://doi.org/10.1038/s41597-020-00638-4)

   * AiiDA engine: [M. Uhrin et al., Comp. Mat. Sci. 187 (2021)](https://doi.org/10.1016/j.commatsci.2020.110086)

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](https://doi.org/10.1016/j.cpc.2016.04.003) [10.1016/j.cpc.2019.107042](https://doi.org/10.1016/j.cpc.2019.107042) [10.1063/1.5144261](https://doi.org/10.1063/1.5144261)
BigDFT           | [10.1063/5.0004792](https://doi.org/10.1063/5.0004792)
CASTEP           | [10.1524/zkri.220.5.567.65075](https://doi.org/10.1524/zkri.220.5.567.65075)
CP2K             | [10.1002/wcms.1159](https://doi.org/10.1002/wcms.1159) [10.1063/5.0007045](https://doi.org/10.1063/5.0007045)
FLEUR            | [https://www.flapw.de](https://www.flapw.de)
Gaussian         | [see instructions here](https://gaussian.com/g09citation/)
GPAW             | [10.1103/PhysRevB.71.035109](https://doi.org/10.1103/PhysRevB.71.035109) [10.1088/0953-8984/22/25/253202](https://doi.org/10.1088/0953-8984/22/25/253202)
NWChem           | [10.1063/5.0004997](https://doi.org/10.1063/5.0004997)
ORCA             | [10.1002/wcms.81](https://doi.org/10.1002/wcms.81) [10.1002/wcms.1327](https://doi.org/10.1002/wcms.1327)
Quantum ESPRESSO | [10.1088/0953-8984/21/39/395502](https://doi.org/10.1088/0953-8984/21/39/395502) [10.1088/1361-648x/aa8f79](https://doi.org/10.1088/1361-648x/aa8f79)
SIESTA           | [10.1063/5.0005077](https://doi.org/10.1063/5.0005077) [10.1088/0953-8984/14/11/302](https://doi.org/10.1088/0953-8984/14/11/302)
VASP             | [10.1103/physrevb.54.11169](https://doi.org/10.1103/physrevb.54.11169)  [10.1103/physrevb.59.1758](https://doi.org/10.1103/physrevb.59.1758)
WIEN2k           | [10.1063/1.5143061](https://doi.org/10.1063/1.5143061)

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    "description": "# AiiDA common workflows (ACWF) package: `aiida-common-workflows`\n![AiiDA common workflows](docs/source/images/calculator.jpg)\n<sup><sub>(Image \u00a9 Giovanni Pizzi, 2021)</sub></sup>\n\nThe AiiDA common workflows (ACWF) project provides computational workflows, implemented in [AiiDA](https://www.aiida.net), to compute various material properties using any of the quantum engines that implement it.\nThe 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.\nThese common interfaces make it trivial to switch from quantum engine.\nIn addition to the common interface, the workflows provide input generators that automatically define the required inputs for a given task and desired computational precision.\nFor more information, please refer to the [online documentation](https://aiida-common-workflows.readthedocs.io/en/latest/).\n\n\n## How to cite\nIf you use the workflow of this package, please cite the paper in which the work is presented:\n\n> [S. P. Huber et al., npj Comput. Mater. 7, 136 (2021); doi:10.1038/s41524-021-00594-6](https://doi.org/10.1038/s41524-021-00594-6)\n\nIn addition, if you run the common workflows, please also cite:\n\n1. The AiiDA engine that manages the simulations and stores the provenance:\n\n   * Main AiiDA paper: [S.P. Huber et al., Scientific Data 7, 300 (2020)](https://doi.org/10.1038/s41597-020-00638-4)\n\n   * AiiDA engine: [M. Uhrin et al., Comp. Mat. Sci. 187 (2021)](https://doi.org/10.1016/j.commatsci.2020.110086)\n\n2. the quantum engine(s) that you will use. We provide below a table of references for your convenience.\n\nEngine           | DOIs or URLs to be cited\n---------------- | ----------------------------\nABINIT           | [10.1016/j.cpc.2016.04.003](https://doi.org/10.1016/j.cpc.2016.04.003) [10.1016/j.cpc.2019.107042](https://doi.org/10.1016/j.cpc.2019.107042) [10.1063/1.5144261](https://doi.org/10.1063/1.5144261)\nBigDFT           | [10.1063/5.0004792](https://doi.org/10.1063/5.0004792)\nCASTEP           | [10.1524/zkri.220.5.567.65075](https://doi.org/10.1524/zkri.220.5.567.65075)\nCP2K             | [10.1002/wcms.1159](https://doi.org/10.1002/wcms.1159) [10.1063/5.0007045](https://doi.org/10.1063/5.0007045)\nFLEUR            | [https://www.flapw.de](https://www.flapw.de)\nGaussian         | [see instructions here](https://gaussian.com/g09citation/)\nGPAW             | [10.1103/PhysRevB.71.035109](https://doi.org/10.1103/PhysRevB.71.035109) [10.1088/0953-8984/22/25/253202](https://doi.org/10.1088/0953-8984/22/25/253202)\nNWChem           | [10.1063/5.0004997](https://doi.org/10.1063/5.0004997)\nORCA             | [10.1002/wcms.81](https://doi.org/10.1002/wcms.81) [10.1002/wcms.1327](https://doi.org/10.1002/wcms.1327)\nQuantum ESPRESSO | [10.1088/0953-8984/21/39/395502](https://doi.org/10.1088/0953-8984/21/39/395502) [10.1088/1361-648x/aa8f79](https://doi.org/10.1088/1361-648x/aa8f79)\nSIESTA           | [10.1063/5.0005077](https://doi.org/10.1063/5.0005077) [10.1088/0953-8984/14/11/302](https://doi.org/10.1088/0953-8984/14/11/302)\nVASP             | [10.1103/physrevb.54.11169](https://doi.org/10.1103/physrevb.54.11169)  [10.1103/physrevb.59.1758](https://doi.org/10.1103/physrevb.59.1758)\nWIEN2k           | [10.1063/1.5143061](https://doi.org/10.1063/1.5143061)\n",
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