Implement uv backend 🚀

.github/workflows/ci.yml

@@ -39,24 +39,38 @@ jobs:
       run: aiida-project init --shell bash
 
     - name: Create
-      run: aiida-project create testproject
-
-    - name: Create with additional plugins
-      run: 'aiida-project create testproject2 --core-version=2.7 -p aiida-cp2k -p git+https://github.com/aiidateam/aiida-quantumespresso'
+      run: |
+        aiida-project create testproject
+        if aiida-project create testproject; then echo "ERROR: Attempting to overwrite an existing project should fail!"; fi
+        if aiida-project create ""; then echo "ERROR: Attempting to create a project with empty name should fail!"; fi
 
       # NOTE: The cda bash function does not seem to work in GitHub runners so we execute it manually
     - name: cda
       run: |
-          cat ~/.aiida_project.env
           export $(grep -v '^#' ~/.aiida_project.env | xargs)
           source "$aiida_venv_dir/testproject/bin/activate"
           cd "$aiida_project_dir/testproject" && pwd
-          ls -lrt
-          uv pip list
+          ls -lrt && uv pip list
+          uv pip show aiida-core
+
+    - name: Create with additional plugins
+      run: |
+        aiida-project create testproject2 --core-version=2.7 -p aiida-cp2k -p git+https://github.com/aiidateam/aiida-quantumespresso
+        if aiida-project create invalid -p aiida-invalid; then echo "ERROR: Installing invalid package should fail"; fi
+
+    - name: cda again
+      run: |
+          export $(grep -v '^#' ~/.aiida_project.env | xargs)
+          source "$aiida_venv_dir/testproject2/bin/activate"
+          cd "$aiida_project_dir/testproject2" && pwd
+          ls -lrt && uv pip list
+          uv pip show aiida-core aiida-cpk2 aiida-quantumespresso
 
     - name: Destroy
       run: |
         aiida-project destroy --force testproject
         export $(grep -v '^#' ~/.aiida_project.env | xargs)
-        if [[ -d "$aiida_project_dir/testproject" ]]; then echo "Project destruction incomplete!"; exit 1; fi
-        if [[ -d "$aiida_venv_dir/testproject" ]]; then echo "Project venv not destroyed!"; exit 1; fi
+        if [[ -d "$aiida_project_dir/testproject" ]]; then echo "ERROR: Project destruction incomplete!"; exit 1; fi
+        if [[ -d "$aiida_venv_dir/testproject" ]]; then echo "ERROR: Project venv not destroyed!"; exit 1; fi
+
+        if aiida-project destroy -f testproject; then echo "ERROR: Destroying non-existing project did not fail!"; fi

.gitignore

@@ -27,3 +27,4 @@ build/
 .tox
 *.log
 uv.lock
+.vscode

aiida_project/commands/main.py

@@ -84,7 +84,7 @@ def init(shell: Optional[ShellType] = None) -> None:
 
 
 @app.command()
-def create(
+def create(  # noqa: PLR0915
     name: str,
     engine: EngineType = EngineType.venv,
     core_version: str = "latest",
@@ -107,6 +107,16 @@ def create(
     if config.is_not_initialised():
         sys.exit(os.EX_CONFIG)
 
+    # Guard against user putting an empty string (allowed by typer!)
+    if not name:
+        print("[bold red]Error:[/bold red] Project name cannot be an empty string.'")
+        sys.exit(os.EX_USAGE)
+
+    project_dict = ProjectDict()
+    if name in project_dict.projects:
+        print(f"[bold red]Error:[/bold red] Project named '{name}' already exists!")
+        sys.exit(os.EX_USAGE)
+
     venv_path = config.aiida_venv_dir / Path(name)
     project_path = config.aiida_project_dir / Path(name)
 
@@ -129,9 +139,7 @@ def create(
     else:
         python_path = Path(python)
         if not python_path.exists():
-            python_which = shutil.which(python)
-            if python_which is None:
-                python_which = shutil.which(f"python{python}")
+            python_which = shutil.which(python) or shutil.which(f"python{python}")
             if python_which is None:
                 print("[bold red]Error:[/bold red] Could not resolve path to Python binary.")
                 sys.exit(os.EX_USAGE)
@@ -142,14 +150,21 @@ def create(
         "✨ Creating the project directory and environment using the Python binary:\n"
         f"   [purple]{python_path.resolve()}[/]"
     )
-    project.create(python_path=python_path)
+
+    try:
+        project.create(python_path=python_path)
+    except CalledProcessError as e:
+        print("[bold red]Error:[/bold red] Python environment creation failed!")
+        typer.echo(e)
+        typer.echo(e.stdout.decode())
+        typer.echo(e.stderr.decode())
+        sys.exit(1)
 
     typer.echo("🔧 Adding the AiiDA environment variables to the activate script.")
     shell = load_shell(config.aiida_project_shell)
     project.append_activate_text(shell.activate.format(env_file_path=project_path))
     project.append_deactivate_text(shell.deactivate)
 
-    project_dict = ProjectDict()
     project_dict.add_project(project)
     print("✅ [bold green]Success:[/bold green] Project created.")
 
@@ -158,7 +173,7 @@ def create(
         aiida_spec += f"=={core_version}"
 
     packages = [aiida_spec, *plugins]
-    typer.echo(f"💾 Installing packages `{' '.join(packages)}`")
+    typer.echo(f"💾 Installing `{' '.join(packages)}`")
     try:
         project.install(packages)
     except CalledProcessError as e:
@@ -188,15 +203,16 @@ def destroy(
     try:
         project = project_dict.projects[name]
     except KeyError:
-        print(f"[bold red]Error:[/bold red] No project with name {name} found!")
+        print(f"[bold red]Error:[/bold red] No project named '{name}' found!")
         sys.exit(os.EX_USAGE)
 
     if not force:
         typer.confirm(
-            f"❗️ Are you sure you want to delete the entire {name} project? This cannot be undone!",
+            f"❗️ Are you sure you want to delete the entire '{name}' project? "
+            f"This cannot be undone!",
             abort=True,
         )
 
     project.destroy()
     project_dict.remove_project(name)
-    print(f"[bold green]Succes:[/bold green] Project with name {name} has been destroyed.")
+    print(f"[bold green]Success:[/bold green] Project '{name}' has been destroyed.")

aiida_project/project/venv.py

@@ -1,11 +1,23 @@
 import shutil
 import subprocess
+import sys
 from pathlib import Path
 from typing import ClassVar
 
 from aiida_project.config import ProjectConfig
 from aiida_project.project.base import BaseProject
 
+__all__ = ["VenvProject"]
+
+# uv should be installed in the same place as aiida-project itself
+# NOTE: We convert Path to str here for type-checking purposes. :-/
+UV_EXE = (Path(sys.executable).parent / "uv").as_posix()
+if not Path(UV_EXE).is_file():
+    if (which_uv := shutil.which("uv")) is None:
+        sys.exit("ERROR: Could not find uv executable. Maybe try re-installing aiida-project?")
+    else:
+        UV_EXE = which_uv
+
 
 class VenvProject(BaseProject):
     """An AiiDA environment based on `venv`."""
@@ -25,12 +37,21 @@ class VenvProject(BaseProject):
 
     def create(self, python_path: Path) -> None:
         super().create(python_path)
-        venv_command = [f"{python_path.resolve()}", "-m", "venv", "."]
         self.venv_path.mkdir(
             exist_ok=True,
             parents=True,
         )
-        subprocess.run(venv_command, cwd=self.venv_path, capture_output=True)
+        venv_command = [
+            UV_EXE,
+            "venv",
+            "--no-project",
+            "--allow-existing",
+            "--seed",
+            "-p",
+            f"{python_path.resolve()}",
+            str(self.venv_path),
+        ]
+        subprocess.run(venv_command, check=True, capture_output=True)
 
     def destroy(self) -> None:
         """Destroy the project."""
@@ -60,5 +81,6 @@ def append_deactivate_text(self, text: str) -> None:
             )
 
     def install(self, packages: list[str]) -> None:
-        install_command = [Path(self.venv_path, "bin", "pip").as_posix(), "install", *packages]
+        python_path = Path(self.venv_path, "bin", "python").as_posix()
+        install_command = [UV_EXE, "pip", "install", "-p", python_path, *packages]
         subprocess.run(install_command, capture_output=True, check=True)

pyproject.toml

@@ -32,6 +32,7 @@ dependencies = [
   "typer[all]~=0.9",
   "pyyaml~=6.0",
   'eval-type-backport; python_version<"3.10"',
+  "uv~=0.8.20",
 ]
 
 [project.urls]
@@ -60,11 +61,8 @@ strict = true
 line-length = 100
 
 [tool.ruff.lint]
-# TODO: PLW1510 should be enabled and fixed!
-# See `ruff rule PLW1510`
 ignore = [
   'PLW2901',  # `for` loop variable overwritten by assignment target
-  'PLW1510',  # `subprocess.run` without explicit `check` argument
   'PLC0415',  # `import` should be at the top-level of a file
 ]