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Update zenodo setup (#135)
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* Try to coax Zenodo into recognizing more authors

* Add Zenodo badge

* Add Irfan
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mattwthompson authored Sep 18, 2024
1 parent a4233a8 commit a4d7d35
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49 changes: 49 additions & 0 deletions .zenodo.json
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{
"creators": [
{
"orcid": "0000-0002-6095-6704",
"affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA",
"name": "Wang, Lily"
},
{
"orcid": "0000-0001-8694-7200",
"affiliation": "School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1, 7RU, United Kingdom",
"name": "Horton, Joshua"
},
{
"orcid": "0000-0002-3456-1872",
"affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA",
"name": "Boothroyd, Simon"
},
{
"orcid": "0000-0001-5787-9130",
"affiliation": "Open Free Energy, Open Molecular Software Foundation, Davis, CA, USA",
"name": "Alibay, Irfan"
},
{
"orcid": "0000-0001-6448-0873",
"affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA",
"name": "Wagner, Jeffrey"
},
{
"orcid": "0000-0002-8246-5113",
"affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA",
"name": "Mitchell, Josh A."
},
{
"orcid": "0000-0002-1460-3983",
"affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA",
"name": "Thompson, Matthew W."
}
],
"access_right": "open",
"license": "MIT",
"title": "openforcefield/openff-nagl",
"keywords": [
"partial charges",
"gcnn",
"force field",
"molecular dynamics",
"openforcefield"
]
}
2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -5,7 +5,7 @@ NAGL
| **Latest release** | [![Last release tag](https://img.shields.io/github/release-pre/openforcefield/openff-nagl.svg)](https://github.com/openforcefield/openff-nagl/releases) ![GitHub commits since latest release (by date) for a branch](https://img.shields.io/github/commits-since/openforcefield/openff-nagl/latest) [![Documentation Status](https://readthedocs.org/projects/openff-nagl/badge/?version=latest)](https://docs.openforcefield.org/projects/nagl/en/latest/?badge=latest) |
| :----------------- | :--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
| **Status** | [![GH Actions Status](https://github.com/openforcefield/openff-nagl/actions/workflows/gh-ci.yaml/badge.svg)](https://github.com/openforcefield/openff-nagl/actions?query=branch%3Amain+workflow%3Agh-ci) [![codecov](https://codecov.io/gh/openforcefield/openff-nagl/branch/main/graph/badge.svg)](https://codecov.io/gh/openforcefield/openff-nagl/branch/main) [![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/openforcefield/openff-nagl.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/openforcefield/openff-nagl/context:python) |
| **Community** | [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT) |
| **Community** | [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT) [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.12792526.svg)](https://doi.org/10.5281/zenodo.12792526) |

A playground for applying graph convolutional networks to molecules, with a focus on learning continuous "atom-type" embeddings and from these classical molecule force field parameters.

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