From 047c4077651ce03b76cedb42d65a6bc85f292c14 Mon Sep 17 00:00:00 2001 From: jan-janssen Date: Wed, 1 May 2024 15:27:34 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20=20@=2079897?= =?UTF-8?q?72dfefaf61db471c3a021ebaa5e07eb6715=20=F0=9F=9A=80?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .buildinfo | 2 +- README.html | 57 ++++++++--------------------------------- _sources/README.md | 16 ++---------- _static/adislogo.png | Bin 0 -> 57445 bytes _static/logo_dark.png | Bin 66938 -> 0 bytes aiida.html | 6 ++--- book/challenges.html | 6 ++--- book/conclusion.html | 6 ++--- book/introduction.html | 6 ++--- challenges.html | 6 ++--- conclusion.html | 6 ++--- genindex.html | 6 ++--- introduction.html | 10 ++++---- jobflow.html | 6 ++--- objects.inv | Bin 368 -> 360 bytes pyiron_base.html | 6 ++--- search.html | 6 ++--- searchindex.js | 2 +- 18 files changed, 49 insertions(+), 98 deletions(-) create mode 100644 _static/adislogo.png delete mode 100644 _static/logo_dark.png diff --git a/.buildinfo b/.buildinfo index f0ae02a..88413bb 100644 --- a/.buildinfo +++ b/.buildinfo @@ -1,4 +1,4 @@ # Sphinx build info version 1 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done. -config: bd87e4acceb48863752f4418652341f3 +config: 95912275f12b232333276eea3282d9f3 tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/README.html b/README.html index e13077e..e9e462a 100644 --- a/README.html +++ b/README.html @@ -8,7 +8,7 @@ - Quantum Espresso Workflow — ADIS2023 + ADIS 2023 — ADIS2023 @@ -151,8 +151,8 @@ - ADIS2023 - Home - + ADIS2023 - Home + @@ -173,7 +173,7 @@ @@ -309,9 +309,7 @@ `); - + @@ -322,19 +320,11 @@
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Quantum Espresso Workflow

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ADIS 2023

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Contents

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Contents

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Quantum Espresso Workflow#

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The structure optimization of an Aluminium bulk structure followed by the calculation of the bulk modulus by computing the energy for different volumes is implemented in three different workflow frameworks, Aiida, jobflow and pyiron_base.

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Test it on: Binder

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Explanation#

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  • adis_tools - quantum espresso parser independent of the workflow frameworks.

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  • aiida_qe_basic - simple Aiida interface.

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  • espresso/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF - This is the pseudo potential for qunatum espresso. By placing it in ~/espresso/pseudo, it is automatically detected by quantum espresso.

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  • aiida.ipynb - workflow implemented in Aiida

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  • environment.yml - Conda environment to define the dependencies.

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  • jobflow.ipynb - workflow implemented in jobflow

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  • postBuild - script to install aiida_qe_basic in the mybinder environment.

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  • pyiron_base.ipynb - workflow implemented in pyiron_base

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ADIS 2023#

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As part of the Ab initio Description of Iron and Steel (ADIS2023): Digitalization and Workflows workshop the developers of the workflow frameworks Aiida, jobflow, pyiron and simstack met and discussded their frameworks. During these discussions it became clear that while the naming and the extend of the implementation of certain components differ, there were also large number of similarities. To enable a more direct comparison of the different frameworks, the same workflow was implemented in all four workflow frameworks. These implementations are shared in this repository and are rendered as a jupyter book website. The examples can even be executed directly in the web browser using mybinder.

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Explanation
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- Contents -
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diff --git a/_sources/README.md b/_sources/README.md index 24435fd..e157a14 100644 --- a/_sources/README.md +++ b/_sources/README.md @@ -1,14 +1,2 @@ -# Quantum Espresso Workflow -The structure optimization of an Aluminium bulk structure followed by the calculation of the bulk modulus by computing the energy for different volumes is implemented in three different workflow frameworks, [Aiida](https://aiida.net), [jobflow](https://materialsproject.github.io/jobflow/) and [pyiron_base](https://pyiron.org). - -Test it on: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/materialdigital/ADIS2023/HEAD) - -## Explanation -* `adis_tools` - quantum espresso parser independent of the workflow frameworks. -* `aiida_qe_basic` - simple Aiida interface. -* `espresso/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF` - This is the pseudo potential for qunatum espresso. By placing it in `~/espresso/pseudo`, it is automatically detected by quantum espresso. -* `aiida.ipynb` - workflow implemented in [Aiida](https://aiida.net) -* `environment.yml` - Conda environment to define the dependencies. -* `jobflow.ipynb` - workflow implemented in [jobflow](https://materialsproject.github.io/jobflow/) -* `postBuild` - script to install `aiida_qe_basic` in the mybinder environment. -* `pyiron_base.ipynb` - workflow implemented in [pyiron_base](https://pyiron.org) +# ADIS 2023 +As part of the [Ab initio Description of Iron and Steel (ADIS2023): Digitalization and Workflows workshop](https://www.mpie.de/4902385/adis2023) the developers of the workflow frameworks [Aiida](https://aiida.net), [jobflow](https://materialsproject.github.io/jobflow/), [pyiron](https://pyiron.org) and [simstack](https://simstack.readthedocs.io) met and discussded their frameworks. During these discussions it became clear that while the naming and the extend of the implementation of certain components differ, there were also large number of similarities. To enable a more direct comparison of the different frameworks, the same workflow was implemented in all four workflow frameworks. These implementations are shared in this [repository](https://github.com/materialdigital/ADIS2023) and are rendered as a [jupyter book website](https://materialdigital.github.io/ADIS2023). The examples can even be executed directly in the web browser using [mybinder](https://mybinder.org/v2/gh/materialdigital/ADIS2023/HEAD). diff --git a/_static/adislogo.png b/_static/adislogo.png new file mode 100644 index 0000000000000000000000000000000000000000..de76dc6fbbf011e557d2b72adabf751c1f8ccf83 GIT binary patch literal 57445 zcmYJaV{j%+ur?fR>}+h?wr$(CZ95zLj%{OO+s+-^+*t2(zB+Zjnd-TEs=DV-Pfhjo zTobLNAc+8r0}BEIf*>s=rt%-|{Uy=&j|Xf--DuPoN!pOQx5`w}NSmwWiDUFof`SosD-vA?^u8R+lHq|S5=E&T zCP(|dP5Zy(`EK!_Zn@61O=3W_5#5awAv-yK=YN|{(>-GDE1d<(m#d@&8{H+bTUBC0 zxd>00yOwE~FCRb${sTM-5Kn1`9Xjz?YR{Grf=)R#Cxmi49DAqb<`qJ?Xy5XU>9yG@ zp&#EOK+xgBXh-;hO~m~Q`J6rO_{00gQKw6EbmKXO_sa^Xu@Tbmf}Ab?Wxl zN&4kM_a(+^DT{3xt3is(?%WO1$QitE#!{}ztJ+T32%o6o9ENGH0^0hhB<=`#{I&wN zXgq@ml{OhcM^rv7ZB)jNBgbP=A=#nxz?EEI(_Ofvq@)zO!O>-_%mURy+02%rS=?(1 z)cNugT-0a@t-vQ!wwzwWz~<>#U1RX26v#=Rp^59x517=FRW0thJ6h7vSGJyTqp1%# zfl)e0JdhPdA(W|5RdpADxR2-{hX*YK7xsM&eYw){Y%ixE@&;T~;H|`rWAg)1+1kty-kvZ26at!EwbMt`0~K@^@`FIYPE6g 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    Introduction

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    Quantum Espresso Workflow

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    ADIS 2023

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