From 58580bf8572ffbc37df7d0c74d429c975ee9bf94 Mon Sep 17 00:00:00 2001 From: vict0rsch Date: Fri, 27 Jun 2025 14:56:47 +0200 Subject: [PATCH 1/3] feat: add initial YAML structure --- datasets/lemat-rho.yaml | 37 +++++++++++++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) create mode 100644 datasets/lemat-rho.yaml diff --git a/datasets/lemat-rho.yaml b/datasets/lemat-rho.yaml new file mode 100644 index 000000000..77ef08cc8 --- /dev/null +++ b/datasets/lemat-rho.yaml @@ -0,0 +1,37 @@ +Name: +Description: +Documentation: +Contact: +ManagedBy: +UpdateFrequency: +Tags: + - +License: +Citation: +Resources: + - Description: + ARN: + Region: + Type: + Explore: +DataAtWork: + Tutorials: + - Title: + URL: + NotebookURL: + AuthorName: + AuthorURL: + Services: + Tools & Applications: + - Title: + URL: + AuthorName: + AuthorURL: + Publications: + - Title: + URL: + AuthorName: + AuthorURL: +DeprecatedNotice: +ADXCategories: + - \ No newline at end of file From afcb4c2b80c260984f0283c3dccaf905012f293c Mon Sep 17 00:00:00 2001 From: martinsiron Date: Fri, 27 Jun 2025 17:37:19 +0200 Subject: [PATCH 2/3] more yaml data --- datasets/lemat-rho.yaml | 59 +++++++++++++++++++++++++++-------------- 1 file changed, 39 insertions(+), 20 deletions(-) diff --git a/datasets/lemat-rho.yaml b/datasets/lemat-rho.yaml index 77ef08cc8..e83f8fa2a 100644 --- a/datasets/lemat-rho.yaml +++ b/datasets/lemat-rho.yaml @@ -1,37 +1,56 @@ -Name: -Description: -Documentation: -Contact: -ManagedBy: -UpdateFrequency: +Name: LeMat-Rho +Description: Charge densities and other raw VASP files from density functional theory calculations of equilibrium materials in LeMat-Bulk and non-equilibrium materials from MAD dataset. +Documentation: https://github.com/LeMaterial/LeMat-Rho/tree/main/docs +Contact: contact@entalpic.ai +ManagedBy: "[LeMaterial](http://lematerial.org)" +UpdateFrequency: Continuously, as calculated Tags: - - -License: -Citation: -Resources: - - Description: + - chemistry + - materials science + - machine learning + - physics + - crystallography + - density functional theory +License: BY CC 4.0 +Citation: +Resources: Raw Data + - Description: Raw, gzipped VASP calculations for all materials calculated ARN: Region: - Type: + Type: S3 Bucket Explore: DataAtWork: - Tutorials: - - Title: + Tutorials: + - Title: URL: NotebookURL: AuthorName: AuthorURL: Services: Tools & Applications: - - Title: - URL: - AuthorName: - AuthorURL: + - Title: Pymatgen + URL: https://pymatgen.org + AuthorName: Materials Project + AuthorURL: https://materialsproject.org + - Title: Atomate2 + URL: https://materialsproject.github.io/atomate2 + AuthorName: Materials Project + AuthorURL: https://materialsproject.org + - Title: FireWorks + URL: https://materialsproject.github.io/fireworks + AuthorName: Materials Project + AuthorURL: https://materialsproject.org + - Title: MP-PyRho + URL: https://github.com/materialsproject/pyrho + AuthorName: MaterialsProject + AuthorURL: https://materialsproject.org Publications: - Title: URL: AuthorName: AuthorURL: -DeprecatedNotice: ADXCategories: - - \ No newline at end of file + - Education + - Public Sector & Government + - Technology + - Manufacturing From 92415eb531981bea9c9ee547c7f990b71467d765 Mon Sep 17 00:00:00 2001 From: martinsiron Date: Mon, 30 Jun 2025 10:10:54 +0200 Subject: [PATCH 3/3] update tutorial --- datasets/lemat-rho.yaml | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/datasets/lemat-rho.yaml b/datasets/lemat-rho.yaml index e83f8fa2a..edfec803a 100644 --- a/datasets/lemat-rho.yaml +++ b/datasets/lemat-rho.yaml @@ -1,7 +1,7 @@ Name: LeMat-Rho Description: Charge densities and other raw VASP files from density functional theory calculations of equilibrium materials in LeMat-Bulk and non-equilibrium materials from MAD dataset. Documentation: https://github.com/LeMaterial/LeMat-Rho/tree/main/docs -Contact: contact@entalpic.ai +Contact: info@entalpic.ai ManagedBy: "[LeMaterial](http://lematerial.org)" UpdateFrequency: Continuously, as calculated Tags: @@ -21,12 +21,10 @@ Resources: Raw Data Explore: DataAtWork: Tutorials: - - Title: - URL: - NotebookURL: - AuthorName: - AuthorURL: - Services: + - Title: Accessing Data in LeMat-Rho AWS OpenData Repository + URL: https://github.com/LeMaterial/LeMat-Rho/blob/feat/aws-upload/scripts/aws-open-data.ipynb + NotebookURL: https://github.com/LeMaterial/LeMat-Rho/blob/feat/aws-upload/scripts/aws-open-data.ipynb + AuthorName: Martin Siron, Mathilde Franckel, Jonathan Schmidt Tools & Applications: - Title: Pymatgen URL: https://pymatgen.org