#66 trying out pixi for dev container

.devcontainer/devcontainer.json

@@ -11,6 +11,8 @@
     // Use 'postCreateCommand' to run commands after the container is created.
     // "postCreateCommand": "pipx install --user -r requirements.txt",
     "postCreateCommand": {
+        "install pixi": "curl -fsSL https://pixi.sh/install.sh | bash",
+        "pixi install": "pixi install",
         "install uv": "curl -LsSf https://astral.sh/uv/install.sh | sh",
         "add uv to PATH": "source $HOME/.cargo/env",
         "create venv": "uv venv",

.gitignore

@@ -15,4 +15,8 @@ src/*.egg-info
 #scratch files from the examples
 /examples/*/scratch/*
 /examples/*/conformers*
-/examples/*/output.txt
+/examples/*/output.txt
+
+# pixi environments
+.pixi
+*.egg-info

pyproject.toml

@@ -7,7 +7,7 @@ name = "py-conformational-sampling"
 version = "0.5.0"
 readme = "README.md"
 license = {text = "MIT"}
-requires-python = ">=3.8"
+requires-python = ">=3.8,<3.12"
 authors = [
     { name = "Joshua Kammeraad" },
     { name = "Soumik Das"},
@@ -51,3 +51,15 @@ markers = [
 
 [tool.ruff.format]
 quote-style = "single"
+
+[tool.pixi.project]
+channels = ["conda-forge"]
+platforms = ["linux-64"]
+
+[tool.pixi.pypi-dependencies]
+py-conformational-sampling = { path = ".", editable = true }
+
+[tool.pixi.environments]
+default = { solve-group = "default" }
+dev = { features = ["dev"], solve-group = "default" }
+vscode = { features = ["vscode"], solve-group = "default" }