From 313f95cddfe9f2c3ea72be99b896fa56e34124e7 Mon Sep 17 00:00:00 2001 From: Matthew Evans Date: Fri, 19 Jun 2026 11:51:56 +0100 Subject: [PATCH 1/2] Add CITATION.cff file and update README with full citation --- CITATION.cff | 71 ++++++++++++++++++++++++++++++++++++++++++++++++++++ README.md | 4 +-- 2 files changed, 73 insertions(+), 2 deletions(-) create mode 100644 CITATION.cff diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 0000000..fb8b59e --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,71 @@ +# YAML 1.2 +# Metadata for citation of this software according to the CFF format (https://citation-file-format.github.io/) +cff-version: 1.2.0 +message: If you use this software in a publication, please cite the Digital Discovery paper and source code archive on Zenodo. +title: optimade-maker +abstract: Tools for making OPTIMADE APIs from various formats of structural data (e.g. an archive of CIF files). +repository-code: https://github.com/Materials-Consortia/optimade-maker +url: https://github.com/Materials-Consortia/optimade-maker +type: software +license: MIT +authors: +- given-names: Kristjan + family-names: Eimre + orcid: https://orcid.org/0000-0002-3444-3286 +- given-names: Matthew L. + family-names: Evans + orcid: https://orcid.org/0000-0002-1182-9098 +- given-names: Bud + family-names: Macaulay + orcid: https://orcid.org/0009-0009-0653-3741 +- given-names: Xing + family-names: Wang + orcid: https://orcid.org/0000-0003-3356-9108 +- given-names: Jusong + family-names: Yu +- given-names: Nicola + family-names: Marzari + orcid: https://orcid.org/0000-0002-9764-0199 +- given-names: Gian-Marco + family-names: Rignanese + orcid: https://orcid.org/0000-0002-1422-1205 +- given-names: Giovanni + family-names: Pizzi + orcid: https://orcid.org/0000-0002-3583-4377 +identifiers: + - type: doi + value: 10.5281/zenodo.20480275 + description: "The software repository archive on Zenodo" + - type: doi + value: 10.1039/D6DD00125D + description: "The Digital Discovery paper describing optimade-maker" +preferred-citation: + type: article + title: 'optimade-maker: automated generation of interoperable materials APIs from static datasets' + doi: https://doi.org/10.1039/D6DD00125D + journal: Digital Discovery + authors: + - given-names: Kristjan + family-names: Eimre + orcid: https://orcid.org/0000-0002-3444-3286 + - given-names: Matthew L. + family-names: Evans + orcid: https://orcid.org/0000-0002-1182-9098 + - given-names: Bud + family-names: Macaulay + orcid: https://orcid.org/0009-0009-0653-3741 + - given-names: Xing + family-names: Wang + orcid: https://orcid.org/0000-0003-3356-9108 + - given-names: Jusong + family-names: Yu + - given-names: Nicola + family-names: Marzari + orcid: https://orcid.org/0000-0002-9764-0199 + - given-names: Gian-Marco + family-names: Rignanese + orcid: https://orcid.org/0000-0002-1422-1205 + - given-names: Giovanni + family-names: Pizzi + orcid: https://orcid.org/0000-0002-3583-4377 + year: 2026 diff --git a/README.md b/README.md index 081348f..45e370b 100644 --- a/README.md +++ b/README.md @@ -110,9 +110,9 @@ The toolkit supports a custom data pipeline (e.g. with an external MongoDB), by If you use `optimade-maker` in your research, please cite: -> K. Eimre, M. L. Evans, B. Macaulay, X. Wang, J. Yu, N. Marzari, G.-M. Rignanese, and G. Pizzi, optimade-maker: Automated generation of interoperable materials APIs from static datasets, Digital Discovery (2026). DOI: [10.1039/D6DD00125D](https://doi.org/10.1039/D6DD00125D) +> K. Eimre, M. L. Evans, B. Macaulay, X. Wang, J. Yu, N. Marzari, G.-M. Rignanese, and G. Pizzi, optimade-maker: Automated generation of interoperable materials APIs from static datasets, Digital Discovery 5, 2469-2477 (2026). DOI: [10.1039/D6DD00125D](https://doi.org/10.1039/D6DD00125D) -Preprint: https://doi.org/10.48550/arXiv.2603.23536 +The preprint is also available on arXiv at [10.48550/arXiv.2603.23536](https://doi.org/10.48550/arXiv.2603.23536). ## For developers From ff4064cdc73499673033398c2cafe3b927fcf787 Mon Sep 17 00:00:00 2001 From: Matthew Evans Date: Fri, 19 Jun 2026 11:59:15 +0100 Subject: [PATCH 2/2] Add volume and pages --- CITATION.cff | 2 ++ 1 file changed, 2 insertions(+) diff --git a/CITATION.cff b/CITATION.cff index fb8b59e..b4f044c 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -43,6 +43,8 @@ preferred-citation: type: article title: 'optimade-maker: automated generation of interoperable materials APIs from static datasets' doi: https://doi.org/10.1039/D6DD00125D + volume: 5 + pages: 2469-2477 journal: Digital Discovery authors: - given-names: Kristjan