From f5cf8efeeb456dbaa98912df75620e7f287dcc30 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 22 Mar 2025 10:59:19 +0100 Subject: [PATCH 1/4] Update environment.yml --- environment.yml | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/environment.yml b/environment.yml index df41b95..641ff13 100644 --- a/environment.yml +++ b/environment.yml @@ -11,6 +11,4 @@ dependencies: - jobflow=0.1.19 - pygraphviz=1.14 - optimade=1.2.3 -- pip -- pip: - - aiida-workgraph>=0.5.0a6 \ No newline at end of file +- aiida-workgraph=0.5.0 From 5cd4384f87da0de6315c551b27a868db389c94ef Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 22 Mar 2025 10:59:49 +0100 Subject: [PATCH 2/4] Update pyproject.toml --- python_workflow_definition/pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python_workflow_definition/pyproject.toml b/python_workflow_definition/pyproject.toml index 39cc575..2053dac 100644 --- a/python_workflow_definition/pyproject.toml +++ b/python_workflow_definition/pyproject.toml @@ -17,4 +17,4 @@ authors = [ { name = "Julian Geiger", email = "julian.geiger@psi.ch" }, ] license = { text = "MIT" } -dependencies = ["jobflow", "pyiron_base", "aiida-workgraph>=0.5.0a6"] \ No newline at end of file +dependencies = ["jobflow", "pyiron_base", "aiida-workgraph"] From 4fb14dd664a5e07234592b3a6fdc89273d71d8ab Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 22 Mar 2025 11:01:28 +0100 Subject: [PATCH 3/4] Update pyproject.toml --- python_workflow_definition/pyproject.toml | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/python_workflow_definition/pyproject.toml b/python_workflow_definition/pyproject.toml index 2053dac..1585352 100644 --- a/python_workflow_definition/pyproject.toml +++ b/python_workflow_definition/pyproject.toml @@ -9,12 +9,9 @@ description = "Python Workflow Definition for the Ab initio Description of Iron authors = [ { name = "Jan Janssen", email = "janssen@mpie.de" }, { name = "Janine George", email = "janine.geogre@bam.de" }, + { name = "Julian Geiger", email = "julian.geiger@psi.ch" }, { name = "Marnik Bercx", email = "marnik.bercx@psi.ch" }, { name = "Christina Ertural", email = "christina.ertural@bam.de" }, - { name = "Joerg Schaarschmidt", email = "joerg.schaarschmidt@kit.edu" }, - { name = "Sam Dareska" }, - { name = "Leopold Talirz", email = "leopold.talirz@gmail.com" }, - { name = "Julian Geiger", email = "julian.geiger@psi.ch" }, ] license = { text = "MIT" } dependencies = ["jobflow", "pyiron_base", "aiida-workgraph"] From e2979a853f71b3e7d17e5d1f100ba03c7aa55dac Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Sat, 22 Mar 2025 11:03:42 +0100 Subject: [PATCH 4/4] Update pyproject.toml --- adis_tools/pyproject.toml | 11 ++--------- 1 file changed, 2 insertions(+), 9 deletions(-) diff --git a/adis_tools/pyproject.toml b/adis_tools/pyproject.toml index be181ea..a7a1fa3 100644 --- a/adis_tools/pyproject.toml +++ b/adis_tools/pyproject.toml @@ -5,16 +5,9 @@ build-backend = "hatchling.build" [project] name = "adis_tools" version = "0.0.1" -description = "Common functions for the Ab initio Description of Iron and Steel (ADIS2023): Digitalization and Workflows workshop" +description = "Quantum Espresso xml output parser" authors = [ - { name = "Jan Janssen", email = "janssen@mpie.de" }, - { name = "Janine George", email = "janine.geogre@bam.de" }, { name = "Marnik Bercx", email = "marnik.bercx@psi.ch" }, - { name = "Christina Ertural", email = "christina.ertural@bam.de" }, - { name = "Joerg Schaarschmidt", email = "joerg.schaarschmidt@kit.edu" }, - { name = "Sam Dareska" }, - { name = "Leopold Talirz", email = "leopold.talirz@gmail.com" }, - { name = "Julian Geiger", email = "julian.geiger@psi.ch" }, ] license = { text = "MIT" } -dependencies = ["numpy", "xmlschema", "qe_tools", "ase"] \ No newline at end of file +dependencies = ["numpy", "xmlschema", "qe_tools", "ase"]