From 9b51f8c2c1a91ddd8719001ac3eeb3fd9f4913fd Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 24 Sep 2024 10:58:25 +0200 Subject: [PATCH 1/8] added cff file for Zenodo publishing --- CITATION.cff | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) create mode 100644 CITATION.cff diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 00000000..3cc7d694 --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,32 @@ +cff-version: 1.2.0 +title: NOMAD Simulations Schema Plugin +message: >- + If you use this software, please cite it using the + metadata from this file. +type: software +authors: + - given-names: Nathan + family-names: Daelman + orcid: 'https://orcid.org/0000-0002-7647-1816' + - given-names: Bernadette + family-names: Mohr + orcid: 'https://orcid.org/0000-0003-0903-0073' + - given-names: José M. + family-names: Pizarro + orcid: 'https://orcid.org/0000-0002-6751-8192' + - given-names: Esma B. + family-names: Boydas + orcid: '' + - given-names: Joseph F. + family-names: Rudzinski + orcid: 'https://orcid.org/0000-0003-3403-640X' +doi: +repository-code: 'https://github.com/nomad-coe/nomad-simulations' +url: 'https://nomad-coe.github.io/nomad-simulations/' +abstract: >- + `nomad-simulations` is a plugin for the NOMAD software (https://zenodo.org/doi/10.5281/zenodo.8366162) + providing a common data schema for materials science simulations. This schema is utilized + within the many available standard parsers in order to convert the output of simulations + into a uniform, structured data format. The plugin is community-driven, and users are + encouraged to contribtue towards providing Findable, Accessible, Interoperable, and Reusable (FAIR) data. +license: Apache-2.0 \ No newline at end of file From 5a3a491e976d70277dd301fd781caf357d69aec2 Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 24 Sep 2024 11:25:30 +0200 Subject: [PATCH 2/8] added Esmas orcid --- CITATION.cff | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CITATION.cff b/CITATION.cff index 3cc7d694..00e94037 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -16,7 +16,7 @@ authors: orcid: 'https://orcid.org/0000-0002-6751-8192' - given-names: Esma B. family-names: Boydas - orcid: '' + orcid: 'https://orcid.org/0009-0005-6729-4706' - given-names: Joseph F. family-names: Rudzinski orcid: 'https://orcid.org/0000-0003-3403-640X' From 12a3e371376d7bd748468d46f84a0e98603db0d3 Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 24 Sep 2024 11:31:43 +0200 Subject: [PATCH 3/8] description and author order --- CITATION.cff | 21 +++++++++++---------- 1 file changed, 11 insertions(+), 10 deletions(-) diff --git a/CITATION.cff b/CITATION.cff index 00e94037..236e04a1 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -5,18 +5,18 @@ message: >- metadata from this file. type: software authors: - - given-names: Nathan - family-names: Daelman - orcid: 'https://orcid.org/0000-0002-7647-1816' - - given-names: Bernadette - family-names: Mohr - orcid: 'https://orcid.org/0000-0003-0903-0073' - given-names: José M. family-names: Pizarro orcid: 'https://orcid.org/0000-0002-6751-8192' - given-names: Esma B. family-names: Boydas orcid: 'https://orcid.org/0009-0005-6729-4706' + - given-names: Nathan + family-names: Daelman + orcid: 'https://orcid.org/0000-0002-7647-1816' + - given-names: Bernadette + family-names: Mohr + orcid: 'https://orcid.org/0000-0003-0903-0073' - given-names: Joseph F. family-names: Rudzinski orcid: 'https://orcid.org/0000-0003-3403-640X' @@ -25,8 +25,9 @@ repository-code: 'https://github.com/nomad-coe/nomad-simulations' url: 'https://nomad-coe.github.io/nomad-simulations/' abstract: >- `nomad-simulations` is a plugin for the NOMAD software (https://zenodo.org/doi/10.5281/zenodo.8366162) - providing a common data schema for materials science simulations. This schema is utilized - within the many available standard parsers in order to convert the output of simulations - into a uniform, structured data format. The plugin is community-driven, and users are - encouraged to contribtue towards providing Findable, Accessible, Interoperable, and Reusable (FAIR) data. + providing a common data standard and analysis tools for parsed Materials Science and Quantum Chemistry + simulations. This standard is used as a template and is populated by the many available NOMAD parsers to transform their + inputs / outputs into a structured data format. This plugin is community-driven, and users are encourage to + contribute towards providing Findable, Accessible, Interoperable, and Reusable (FAIR) data. + license: Apache-2.0 \ No newline at end of file From 9610fedf223a41badbb8e13a06989b855d199a02 Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 24 Sep 2024 11:32:55 +0200 Subject: [PATCH 4/8] title --- CITATION.cff | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CITATION.cff b/CITATION.cff index 236e04a1..c343056a 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -1,5 +1,5 @@ cff-version: 1.2.0 -title: NOMAD Simulations Schema Plugin +title: NOMAD Simulations message: >- If you use this software, please cite it using the metadata from this file. From 70e20e45dd31c7cf780a49da22ff2834a5b2cc0d Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 24 Sep 2024 11:44:14 +0200 Subject: [PATCH 5/8] Zenodo badge setup --- README.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/README.md b/README.md index fdceed16..d955f984 100644 --- a/README.md +++ b/README.md @@ -169,3 +169,6 @@ Once you modify your `nomad.yaml` file adding `include`, all the default plugins | Dr. José M. Pizarro | [jose.pizarro@physik.hu-berlin.de](mailto:jose.pizarro@physik.hu-berlin.de) | GW, DMFT, BSE | [@JosePizarro3](https://github.com/JosePizarro3) | | Dr. Esma B. Boydas | [esma.boydas@physik.hu-berlin.de](mailto:esma.boydas@physik.hu-berlin.de) | Quantum Chemistry | [@EBB2675](https://github.com/EBB2675) | | Dr. Joseph F. Rudzinski (**Coordinator**) | [joseph.rudzinski@physik.hu-berlin.de](mailto:joseph.rudzinski@physik.hu-berlin.de) | General | [@JFRudzinski](https://github.com/JFRudzinski) | + + +[![DOI](https://zenodo.org/badge/744481756.svg)](https://zenodo.org/badge/latestdoi/744481756) \ No newline at end of file From adeb07769dca8d7e301e6b5e5937523b26bbde5d Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 24 Sep 2024 12:01:11 +0200 Subject: [PATCH 6/8] added Alvin --- CITATION.cff | 3 +++ 1 file changed, 3 insertions(+) diff --git a/CITATION.cff b/CITATION.cff index c343056a..c3ed0fb7 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -14,6 +14,9 @@ authors: - given-names: Nathan family-names: Daelman orcid: 'https://orcid.org/0000-0002-7647-1816' + - given-names: Alvin Noe + family-names: Ladines + orcid: 'https://orcid.org/0000-0003-0077-2097' - given-names: Bernadette family-names: Mohr orcid: 'https://orcid.org/0000-0003-0903-0073' From 7e399bab99988e904d0400e6b9ddaaff046b9c99 Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 24 Sep 2024 12:16:35 +0200 Subject: [PATCH 7/8] citation in Readme --- README.md | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index d955f984..560f4913 100644 --- a/README.md +++ b/README.md @@ -2,6 +2,7 @@ ![](https://coveralls.io/repos/github/nomad-coe/nomad-simulations/badge.svg?branch=develop) ![](https://img.shields.io/pypi/v/nomad-simulations) ![](https://img.shields.io/pypi/pyversions/nomad-simulations) +[![DOI](https://zenodo.org/badge/744481756.svg)](https://zenodo.org/badge/latestdoi/744481756) @@ -160,6 +161,9 @@ plugins: **Note!** Once you modify your `nomad.yaml` file adding `include`, all the default plugins will be disconnected, so you will need to include them as well. +## How to cite this work +NOMAD Simulations, José M. Pizarro, Esma B. Boydas, Nathan Daelman, Alvin Noe Ladines, +Bernadette Mohr, and Joseph F. https://doi.org/`` ## Main contributors | Name | E-mail | Topics | Github profiles | @@ -169,6 +173,3 @@ Once you modify your `nomad.yaml` file adding `include`, all the default plugins | Dr. José M. Pizarro | [jose.pizarro@physik.hu-berlin.de](mailto:jose.pizarro@physik.hu-berlin.de) | GW, DMFT, BSE | [@JosePizarro3](https://github.com/JosePizarro3) | | Dr. Esma B. Boydas | [esma.boydas@physik.hu-berlin.de](mailto:esma.boydas@physik.hu-berlin.de) | Quantum Chemistry | [@EBB2675](https://github.com/EBB2675) | | Dr. Joseph F. Rudzinski (**Coordinator**) | [joseph.rudzinski@physik.hu-berlin.de](mailto:joseph.rudzinski@physik.hu-berlin.de) | General | [@JFRudzinski](https://github.com/JFRudzinski) | - - -[![DOI](https://zenodo.org/badge/744481756.svg)](https://zenodo.org/badge/latestdoi/744481756) \ No newline at end of file From afe4ab0aec8b580bf47c7ee503064cbdce6f972d Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 24 Sep 2024 12:41:31 +0200 Subject: [PATCH 8/8] updated citation --- README.md | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/README.md b/README.md index 560f4913..8bf9ba1d 100644 --- a/README.md +++ b/README.md @@ -162,8 +162,7 @@ plugins: Once you modify your `nomad.yaml` file adding `include`, all the default plugins will be disconnected, so you will need to include them as well. ## How to cite this work -NOMAD Simulations, José M. Pizarro, Esma B. Boydas, Nathan Daelman, Alvin Noe Ladines, -Bernadette Mohr, and Joseph F. https://doi.org/`` +Pizarro, J.M., Boydas, E.B., Daelman, N., Ladines, A.N., Mohr, B. & Rudzinski, J.F., NOMAD Simulations [Computer software]. https://doi.org/xxxxx ## Main contributors | Name | E-mail | Topics | Github profiles |