From cd55c91148b570f3710420d8ded8528f679530e8 Mon Sep 17 00:00:00 2001 From: Ahmed Ilyas Date: Mon, 25 Nov 2024 16:59:25 +0100 Subject: [PATCH 1/6] Typo in project url --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 676581b..476efd3 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 1233c66fe1b4445402c69213e07f3d5697def90f Mon Sep 17 00:00:00 2001 From: ndaelman Date: Thu, 21 Nov 2024 15:29:26 +0100 Subject: [PATCH 2/6] Remove dependency links to git branches --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index c52081a..f5f53d2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -23,8 +23,8 @@ homepage = "https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow [tool.uv] dev-dependencies = [ - "nomad-normalizer-plugin-bandstructure@git+https://github.com/nomad-coe/nomad-normalizer-plugin-bandstructure.git@develop", - "nomad-normalizer-plugin-system@git+https://github.com/nomad-coe/nomad-normalizer-plugin-system.git@develop", + "nomad-normalizer-plugin-bandstructure", + "nomad-normalizer-plugin-system", 'mypy==1.0.1', 'pytest>= 5.3.0, <8', 'pytest-timeout>=1.4.2', From bc06fd1a715860d92e2526afe3c2db8963d82f67 Mon Sep 17 00:00:00 2001 From: ndaelman Date: Thu, 21 Nov 2024 15:57:07 +0100 Subject: [PATCH 3/6] Remove `importlib` dependency --- simulationworkflowschema/__init__.py | 7 ------- 1 file changed, 7 deletions(-) diff --git a/simulationworkflowschema/__init__.py b/simulationworkflowschema/__init__.py index fe854e8..4210c0b 100644 --- a/simulationworkflowschema/__init__.py +++ b/simulationworkflowschema/__init__.py @@ -94,13 +94,6 @@ def load_modules(): 'photon_polarization', 'thermodynamics', ] - import simulationworkflowschema - - for name in sub_modules: - sub_module = importlib.import_module(f'simulationworkflowschema.{name}') - for method in sub_module.__dict__: - if method in __all__: - setattr(simulationworkflowschema, method, sub_module.__dict__[method]) class SimulationWorkflowSchemaEntryPoint(SchemaPackageEntryPoint): From a14cc38b14a90c7e722c682a7b3cbce549396041 Mon Sep 17 00:00:00 2001 From: jrudz Date: Fri, 13 Dec 2024 16:49:50 +0100 Subject: [PATCH 4/6] put back import hack --- simulationworkflowschema/__init__.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/simulationworkflowschema/__init__.py b/simulationworkflowschema/__init__.py index 4210c0b..719c0a7 100644 --- a/simulationworkflowschema/__init__.py +++ b/simulationworkflowschema/__init__.py @@ -94,7 +94,13 @@ def load_modules(): 'photon_polarization', 'thermodynamics', ] + import simulationworkflowschema + for name in sub_modules: + sub_module = importlib.import_module(f'simulationworkflowschema.{name}') + for method in sub_module.__dict__: + if method in __all__: + setattr(simulationworkflowschema, method, sub_module.__dict__[method]) class SimulationWorkflowSchemaEntryPoint(SchemaPackageEntryPoint): def load(self): From 973878f34ffe82e8faeae140c4be022c7fa18d3f Mon Sep 17 00:00:00 2001 From: jrudz Date: Fri, 13 Dec 2024 16:58:30 +0100 Subject: [PATCH 5/6] again the hack --- simulationworkflowschema/__init__.py | 1 + 1 file changed, 1 insertion(+) diff --git a/simulationworkflowschema/__init__.py b/simulationworkflowschema/__init__.py index 719c0a7..fe854e8 100644 --- a/simulationworkflowschema/__init__.py +++ b/simulationworkflowschema/__init__.py @@ -102,6 +102,7 @@ def load_modules(): if method in __all__: setattr(simulationworkflowschema, method, sub_module.__dict__[method]) + class SimulationWorkflowSchemaEntryPoint(SchemaPackageEntryPoint): def load(self): load_modules() From f97fe297b8a8c59f6780d145372c4fe85ee09ec3 Mon Sep 17 00:00:00 2001 From: Bernadette Mohr Date: Wed, 11 Dec 2024 17:12:39 +0100 Subject: [PATCH 6/6] 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 f5f53d2..dbce08f 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", ]