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update recommended citation
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bast committed Apr 9, 2020
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2 changes: 1 addition & 1 deletion .zenodo.json
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Expand Up @@ -7,5 +7,5 @@
"license": {
"id": "MPL-2.0"
},
"title": "Numgrid: Numerical integration grid for molecules."
"title": "Numgrid: Numerical integration grid for molecules"
}
2 changes: 1 addition & 1 deletion CITATION.cff
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Expand Up @@ -3,7 +3,7 @@ message: If you use Numgrid, please cite it as below.
authors:
- family-names: Bast
given-names: Radovan
title: "Numgrid: Numerical integration grid for molecules."
title: "Numgrid: Numerical integration grid for molecules"
version: 1.1.0
license: MPL-2.0
doi: 10.5281/zenodo.3746461
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26 changes: 23 additions & 3 deletions README.rst
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Expand Up @@ -71,9 +71,29 @@ Citation
--------

If you use this tool in a program or publication, please acknowledge its
author(s). The metadata necessary for citing this tool can be found in the
`CITATION.cff <CITATION.cff>`__ file. For more information CITATION.cff files, see
https://citation-file-format.github.io.
author(s)::

@misc{numgrid,
author = {Bast, Radovan},
title = {Numgrid: Numerical integration grid for molecules},
month = {4},
year = {2020},
publisher = {Zenodo},
version = {v1.1.1},
doi = {10.5281/zenodo.3746461},
url = {https://doi.org/10.5281/zenodo.3746461}
}

@misc{sphere_lebedev_rule,,
author = {Burkardt, John},
title = {SPHERE_LEBEDEV_RULE: Quadrature Rules for the Unit Sphere},
year = {2010},
url = {https://people.sc.fsu.edu/~jburkardt/c_src/sphere_lebedev_rule/sphere_lebedev_rule.html}
}

I kindly ask you to also cite the latter since Numgrid is basically a "shell"
around SPHERE_LEBEDEV_RULE, with added radial integration and molecular
partitioning.


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