From 89ff388660aaf5c67c35d66863e482c6f8fbe43e Mon Sep 17 00:00:00 2001 From: Bernadette Mohr Date: Wed, 11 Dec 2024 17:12:39 +0100 Subject: [PATCH 1/3] Excluding next major update from accepted MDAnalysis versions --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 905ee35..e8e8361 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -12,7 +12,7 @@ license = { text = "Apache-2.0" } dependencies = [ "nomad-lab>=1.3.6.dev1", "nomad-schema-plugin-run>=1.0.1", - "mdanalysis>=2.7.0", + "mdanalysis>=2.7.0,<3.0.0", "scipy>=1.7.1", "networkx>=2.6.3", ] From a62368272a74b0b17523afc581b63cb5ce51d71d Mon Sep 17 00:00:00 2001 From: Ahmed Ilyas Date: Mon, 25 Nov 2024 16:59:25 +0100 Subject: [PATCH 2/3] Typo in project url --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index e8e8361..a0abc54 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -19,7 +19,7 @@ dependencies = [ requires-python = ">=3.9" [project.urls] -homepage = "https://github.com/nomad-coe/nomad-schema-simulation-workflow-plugin" +homepage = "https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow" [tool.uv] dev-dependencies = [ From 86965a76db4395ee85192fbd3875aa7c98842a1d Mon Sep 17 00:00:00 2001 From: Bernadette Mohr Date: Fri, 24 Jan 2025 12:29:54 +0100 Subject: [PATCH 3/3] Set dynamic mdanalysis dependency, incorrect version was being installed on NOMAD develop --- pyproject.toml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index a0abc54..618c71b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -12,7 +12,8 @@ license = { text = "Apache-2.0" } dependencies = [ "nomad-lab>=1.3.6.dev1", "nomad-schema-plugin-run>=1.0.1", - "mdanalysis>=2.7.0,<3.0.0", + "mdanalysis>=2.8.0,<3.0.0 ; python_full_version >= '3.10'", + "mdanalysis<2.8 ; python_full_version < '3.10'", "scipy>=1.7.1", "networkx>=2.6.3", ]