From bfd03584d3b7a2750f2e39871a5f5b0bb2fad6f2 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Thu, 9 May 2024 10:41:03 +0200 Subject: [PATCH 1/4] Add AiiDAlab-QE XAS App --- apps.yaml | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/apps.yaml b/apps.yaml index db19f7ce..a3451707 100644 --- a/apps.yaml +++ b/apps.yaml @@ -72,6 +72,26 @@ aiidalab-qe-xas: version: 24.04.02a video_installation_url: https://drive.google.com/file/d/1TjzFB9SEkFn4E_TaJoBB3FMVJhhiy8BR/preview video_demonstration_url: https://drive.google.com/file/d/1aoMfAabynAbkXkoktFBJrsKKxTtrFuHs/preview +aiidalab-qe-xps: + categories: + - technology-aiida + - technology-aiidalab + - quantum + git_url: https://github.com/aiidalab/aiidalab-qe.git + metadata: + authors: X. Wang, M. H. A. Bertràn, P. N. O. Gillespie, N. Marzari, E. Molinari, D. Prezzi, G. Pizzi + affiliations: Paul Scherrer Institute, CNR-NANO S3, Università di Modena e Reggio Emilia, Ecole Polytechnique Fédérale de Lausanne + description: | + An extension to the AiiDALab-QE app for DFT calculations with Quantum + ESPRESSO for computing X-ray photoelectron spectroscopy (XPS). + logo: https://raw.githubusercontent.com/aiidalab/aiidalab-qe/main/docs/source/_static/images/aiidalab_qe_logo.png + state: development + title: AiiDAlab-QE XPS App + external_url: https://github.com/aiidalab/aiidalab-qe + documentation_url: https://aiidalab-qe.readthedocs.io/howto/xps.html + version: 24.04.0 + video_installation_url: + video_demonstration_url: optimade-web: categories: - technology-materials-cloud From b54e23a6b8d358790a9f66a77dcacd6b7659a2f9 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 9 May 2024 08:41:24 +0000 Subject: [PATCH 2/4] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- apps.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/apps.yaml b/apps.yaml index a3451707..cf580a80 100644 --- a/apps.yaml +++ b/apps.yaml @@ -90,8 +90,8 @@ aiidalab-qe-xps: external_url: https://github.com/aiidalab/aiidalab-qe documentation_url: https://aiidalab-qe.readthedocs.io/howto/xps.html version: 24.04.0 - video_installation_url: - video_demonstration_url: + video_installation_url: https://drive.google.com/file/d/1TjzFB9SEkFn4E_TaJoBB3FMVJhhiy8BR/preview + video_demonstration_url: optimade-web: categories: - technology-materials-cloud From 34c6d9689fd7a4863a767a2eec56eaecdc30d23e Mon Sep 17 00:00:00 2001 From: superstar54 Date: Tue, 14 May 2024 19:40:58 +0200 Subject: [PATCH 3/4] add video url --- apps.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apps.yaml b/apps.yaml index cf580a80..2eb9a172 100644 --- a/apps.yaml +++ b/apps.yaml @@ -91,7 +91,7 @@ aiidalab-qe-xps: documentation_url: https://aiidalab-qe.readthedocs.io/howto/xps.html version: 24.04.0 video_installation_url: https://drive.google.com/file/d/1TjzFB9SEkFn4E_TaJoBB3FMVJhhiy8BR/preview - video_demonstration_url: + video_demonstration_url: https://drive.google.com/file/d/1IE0pNWgkBazP3KxN_wDvbvKtT4vVxn9P/preview optimade-web: categories: - technology-materials-cloud From 27acbf71428bff4c42bbac3affb1df56d92cfe4d Mon Sep 17 00:00:00 2001 From: superstar54 Date: Tue, 14 May 2024 19:48:43 +0200 Subject: [PATCH 4/4] update aiidalab-qe state and version --- apps.yaml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/apps.yaml b/apps.yaml index 74413bca..86343429 100644 --- a/apps.yaml +++ b/apps.yaml @@ -44,11 +44,11 @@ aiidalab-qe: description: | The Quantum ESPRESSO (QE) app is a user-friendly, web-based interface within AiiDAlab. It empowers users to conduct and streamline first-principles calculations by leveraging AiiDA’s powerful workflows implemented in the AiiDA Quantum ESPRESSO plugins. With this app researchers can calculate material properties (e.g., bands structure) on the web browser directly without writing any code. logo: https://raw.githubusercontent.com/aiidalab/aiidalab-qe/main/docs/source/_static/images/aiidalab_qe_logo.png - state: development + state: stable title: Quantum ESPRESSO AiiDAlab app external_url: https://github.com/aiidalab/aiidalab-qe documentation_url: https://aiidalab-qe.readthedocs.io/ - version: '23.10' + version: 24.04.0 video_installation_url: https://drive.google.com/file/d/1TjzFB9SEkFn4E_TaJoBB3FMVJhhiy8BR/preview video_demonstration_url: https://drive.google.com/file/d/1-Cxx1agmyHtkfmk-Rb5-lQEGXh9cCDG8/preview aiidalab-qe-xas: @@ -65,11 +65,11 @@ aiidalab-qe-xas: An extension to the AiiDALab-QE app for DFT calculations with Quantum ESPRESSO for computing X-ray absorption near-edge spectra (XANES). logo: https://raw.githubusercontent.com/aiidalab/aiidalab-qe/main/docs/source/_static/images/aiidalab_qe_logo.png - state: development + state: stable title: AiiDAlab-QE XAS App external_url: https://github.com/aiidalab/aiidalab-qe documentation_url: https://aiidalab-qe.readthedocs.io/howto/xas.html - version: 24.04.02a + version: 24.04.0 video_installation_url: https://drive.google.com/file/d/1TjzFB9SEkFn4E_TaJoBB3FMVJhhiy8BR/preview video_demonstration_url: https://drive.google.com/file/d/1aoMfAabynAbkXkoktFBJrsKKxTtrFuHs/preview aiidalab-qe-xps: @@ -85,7 +85,7 @@ aiidalab-qe-xps: An extension to the AiiDALab-QE app for DFT calculations with Quantum ESPRESSO for computing X-ray photoelectron spectroscopy (XPS). logo: https://raw.githubusercontent.com/aiidalab/aiidalab-qe/main/docs/source/_static/images/aiidalab_qe_logo.png - state: development + state: stable title: AiiDAlab-QE XPS App external_url: https://github.com/aiidalab/aiidalab-qe documentation_url: https://aiidalab-qe.readthedocs.io/howto/xps.html