Merge pull request #34 from ethan-shanahan/dev

Merging major changes for v0.2.0

Author: ethan-shanahan

.github/workflows/ci.yml

@@ -29,7 +29,7 @@ jobs:
     timeout-minutes: 15
     strategy:
       matrix:
-        environment: [test-py311, test-py312, test-py313]
+        environment: [test-py311, test-py312]
     steps:
       - name: Checkout
         uses: actions/checkout@v4

.github/workflows/release.yml

@@ -17,7 +17,7 @@ jobs:
         with:
           pixi-version: v0.40.2
           cache: false
-          environments: build
+          environments: dist
           activate-environment: true
       - name: Build distributions
         run: pixi run build-dist

.gitignore

@@ -60,3 +60,15 @@ diff.md
 
 # Lock file
 *.lock
+
+# Tutorial required files
+!tutorial_dataset.h5
+
+# Tutorial generated files
+configure_profile.yaml
+configure_computer.yaml
+configure_code.yaml
+.aiida_run
+
+# Development test sandbox
+test_dev

LICENSE

@@ -11,23 +11,27 @@ classifiers = [
     "Programming Language :: Python",
     "Operating System :: POSIX :: Linux",
     "Intended Audience :: Science/Research",
-    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
+    "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
     "Development Status :: 3 - Alpha",
     "Framework :: AiiDA"
 ]
 keywords = ["aiida", "plugin", "fans"]
 requires-python = ">=3.11"
 dependencies = [
-    "aiida-core>=2.3",
+    "aiida-core>=2.6",
     "h5py"
 ]
 
 # Entry Points
-[project.entry-points]
-"aiida.data" = { "fans" = "aiida_fans.data:FANSParameters" }
-"aiida.calculations" = { "fans" = "aiida_fans.calculations:FANSCalculation" }
-"aiida.parsers" = { "fans" = "aiida_fans.parsers:FANSParser" }
-"aiida.cmdline.data" = { "fans" = "aiida_fans.cli:data_cli" }
+# [project.entry-points."aiida.data"]
+# "fans" = "aiida_fans.data:FANSParameters"
+[project.entry-points."aiida.calculations"]
+"fans.stashed" = "aiida_fans.calculations:FansStashedCalculation"
+"fans.fragmented" = "aiida_fans.calculations:FansFragmentedCalculation"
+[project.entry-points."aiida.parsers"]
+"fans" = "aiida_fans.parsers:FansParser"
+# [project.entry-points."aiida.cmdline.data"]
+# "fans" = "aiida_fans.cli:data_cli"
 
 # Build System
 [build-system]
@@ -44,49 +48,55 @@ platforms = ["linux-64"]
 
 ### pixi: default dependencies (in addition to aiida-core)
 [tool.pixi.dependencies]
-fans = "*"
+# None
 [tool.pixi.pypi-dependencies]
 # None
 
 ### pixi: default tasks
 [tool.pixi.tasks]
 # None
 
-### pixi: features (in addition to fans)
-[tool.pixi.feature.dev]
-pypi-dependencies = {aiida-fans = { path = ".", editable = true }}
-[tool.pixi.feature.prod]
+### pixi: features
+[tool.pixi.feature.self]
 pypi-dependencies = {aiida-fans = { path = ".", editable = true }}
-[tool.pixi.feature.fmt]
+[tool.pixi.feature.plugin]
+dependencies = {aiida-fans = "==0.1.5"}
+# [tool.pixi.feature.aiida]
+# dependencies = {aiida-core = "2.6.*"}
+[tool.pixi.feature.fans]
+dependencies = {fans = "0.4.*"}
+[tool.pixi.feature.ruff]
 dependencies = {ruff = "*"}
 tasks = {fmt = "ruff check", dummy = "echo dummy", my-dummy="echo my-dummy"}
 [tool.pixi.feature.build]
 pypi-dependencies = {build = "*"}
 tasks = {build-dist = "python -m build"}
-[tool.pixi.feature.docs]
+[tool.pixi.feature.sphinx]
 dependencies = {sphinx = "*", sphinx-book-theme = "*"}
 tasks = {build-docs = "sphinx-build -M html docs/source docs/build"}
-[tool.pixi.feature.test]
+[tool.pixi.feature.pytest]
 dependencies = {pytest = "*"}
 tasks = {test = "echo dummy test passes"}
-[tool.pixi.feature.py3]
-dependencies = {python = ">=3.11"}
+[tool.pixi.feature.marimo]
+dependencies = {marimo = "0.13.*"}
+tasks = {tutorial = "marimo edit tutorial.py"}
 [tool.pixi.feature.py311]
 dependencies = {python = "3.11.*"}
 [tool.pixi.feature.py312]
 dependencies = {python = "3.12.*"}
-[tool.pixi.feature.py313]
-dependencies = {python = "3.13.*"}
+# [tool.pixi.feature.py313]
+# dependencies = {python = "3.13.*"}
 
 ### pixi: environments
 [tool.pixi.environments]
-dev = { features = ["dev", "fmt", "test"], solve-group = "default" }
-fmt = { features = ["fmt", "py3"], no-default-feature = true }
-build = { features = ["build", "py3"], no-default-feature = true }
-docs = { features = ["docs", "py3"], no-default-feature = true }
-test-py311 = { features = ["prod", "test", "py311"], solve-group = "py311" }
-test-py312 = { features = ["prod", "test", "py312"], solve-group = "py312" }
-test-py313 = { features = ["prod", "test", "py313"], solve-group = "py313" }
+dev = { features = ["self", "ruff", "pytest"], solve-group = "default" }
+fmt = { features = ["ruff", "py312"], no-default-feature = true }
+dist = { features = ["build", "py312"], no-default-feature = true }
+docs = { features = ["sphinx", "py312"], no-default-feature = true }
+test-py311 = { features = ["self", "fans", "pytest", "py311"], solve-group = "py311" }
+test-py312 = { features = ["self", "fans", "pytest", "py312"], solve-group = "py312" }
+# test-py313 = { features = ["self", "fans", "pytest", "py313"], solve-group = "py313" }
+tutorial = { features = ["plugin", "fans", "marimo"], no-default-feature = true}
 
 
 ## Build Tools: setuptools_scm
@@ -95,7 +105,10 @@ version_file = "src/aiida_fans/_version.py"
 
 ## Style Tools: ruff
 [tool.ruff]
-extend-exclude = ["conf.py"]
+extend-exclude = [
+    "conf.py",
+    "tutorial.py"
+]
 line-length = 120
 [tool.ruff.lint]
 ignore = [