👌 CLI: Switch to using typer

.pre-commit-config.yaml

@@ -45,7 +45,6 @@ repos:
  - id: mypy
  args: [--config-file=pyproject.toml]
  additional_dependencies:
- - click
  - py
  files: >
  (?x)^(

aiida_project/commands/__init__.py

@@ -1,5 +0,0 @@
-from aiida_project.commands.create import create
-from aiida_project.commands.destroy import destroy
-from aiida_project.commands.main import main
-
-__all__ = ["main", "create", "destroy"]

aiida_project/commands/main.py

@@ -1,7 +1,116 @@
-import click
+from pathlib import Path
+from typing import List, Optional
 
+import typer
+from rich import print
+from typing_extensions import Annotated
 
-@click.group("aipro")
-def main():
- """Manage AiiDA projects."""
- pass
+from ..project import EngineType, load_project_class
+
+ACTIVATE_AIIDA_SH = """
+export AIIDA_PATH={path}
+
+if test -x "$(command -v verdi)"
+then
+ eval "$(_VERDI_COMPLETE=source-bash verdi)"
+fi
+"""
+
+DEACTIVATE_AIIDA_SH = "unset AIIDA_PATH"
+
+
+app = typer.Typer(pretty_exceptions_show_locals=False)
+
+
+@app.callback()
+def callback():
+ """
+ Tool for importing CIF files and converting them into a unique set of `StructureData`.
+ """
+
+
+@app.command()
+def create(
+ name: str,
+ engine: EngineType = EngineType.virtualenv,
+ core_version: str = "latest",
+ plugins: Annotated[
+ List[str], typer.Option("--plugin", "-p", help="Extra plugins to install.")
+ ] = [],
+ python: Annotated[
+ Optional[Path],
+ typer.Option(
+ "--python",
+ exists=True,
+ dir_okay=False,
+ file_okay=True,
+ help="Path to the Python interpreter to use for the environmnent.",
+ ),
+ ] = None,
+):
+ """Create a new AiiDA project named NAME."""
+ from ..config import ProjectConfig, ProjectDict
+
+ config = ProjectConfig()
+
+ venv_path = config.aiida_venv_dir / Path(name)
+ project_path = config.aiida_project_dir / Path(name)
+
+ project = load_project_class(engine.value)(
+ name=name,
+ project_path=project_path,
+ venv_path=venv_path,
+ dir_structure=config.aiida_project_structure,
+ )
+
+ typer.echo("✨ Creating the project environment and directory.")
+ project.create(python_path=python)
+
+ typer.echo("🔧 Adding the AiiDA environment variables to the activate script.")
+ project.append_activate_text(ACTIVATE_AIIDA_SH.format(path=project_path))
+ project.append_deactivate_text(DEACTIVATE_AIIDA_SH)
+
+ project_dict = ProjectDict()
+ project_dict.add_project(project)
+ print("✅ [bold green]Success:[/bold green] Project created.")
+
+ # clone_pypackage(project_path, "aiidateam/aiida_core", branch=core_version)
+ if core_version != "latest":
+ typer.echo(f"💾 Installing AiiDA core module v{core_version}.")
+ project.install(f"aiida-core=={core_version}")
+ else:
+ typer.echo("💾 Installing the latest release of the AiiDA core module.")
+ project.install("aiida-core")
+
+ for plugin in plugins:
+ typer.echo(f"💾 Installing {plugin}")
+ project.install(plugin)
+
+
+@app.command()
+def destroy(
+ name: str,
+ force: Annotated[
+ bool, typer.Option("--force", "-f", help="Do not ask for confirmation.")
+ ] = False,
+):
+ """Fully remove both the virtual environment and project directory."""
+ from ..config import ProjectDict
+
+ config = ProjectDict()
+
+ try:
+ project = config.projects[name]
+ except KeyError:
+ print(f"[bold red]Error:[/bold red] No project with name {name} found!")
+ return
+
+ if not force:
+ typer.confirm(
+ f"❗️ Are you sure you want to delete the entire {name} project? This cannot be undone!",
+ abort=True,
+ )
+
+ project.destroy()
+ config.remove_project(name)
+ print(f"[bold green]Succes:[/bold green] Project with name {name} has been destroyed.")

aiida_project/config.py

@@ -5,7 +5,7 @@
 import dotenv
 from pydantic import BaseSettings
 
-from .project import EngineType
+from .project import load_project_class
 from .project.base import BaseProject
 
 DEFAULT_PROJECT_STRUCTURE = {
@@ -32,12 +32,17 @@ class Config:
 
  def __init__(self, **configuration):
  super().__init__(**configuration)
- if dotenv.get_key(self.Config.env_file, "aiida_venv_dir") is None:
+ env_config = dotenv.dotenv_values(self.Config.env_file)
+ if env_config.get("aiida_venv_dir", None) is None:
  dotenv.set_key(
  self.Config.env_file,
  "aiida_venv_dir",
  environ.get("WORKON_HOME", self.aiida_venv_dir.as_posix()),
  )
+ if env_config.get("aiida_project_dir", None) is None:
+ dotenv.set_key(
+ self.Config.env_file, "aiida_project_dir", self.aiida_project_dir.as_posix()
+ )
 
 
 class ProjectDict:
@@ -52,7 +57,7 @@ def __init__(self):
  def projects(self) -> Dict[str, BaseProject]:
  projects = {}
  for project_file in self._projects_path.glob("**/*.json"):
- engine = EngineType[str(project_file.parent.name)].value
+ engine = load_project_class(str(project_file.parent.name))
  project = engine.parse_file(project_file)
  projects[project.name] = project
  return projects

aiida_project/project/__init__.py

@@ -1,12 +1,22 @@
 from enum import Enum
+from typing import Type
 
 from .base import BaseProject
 from .conda import CondaProject
 from .virtualenv import VirtualenvProject
 
-__all__ = ["BaseProject"]
+__all__ = ["BaseProject", "VirtualenvProject"]
 
 
-class EngineType(Enum):
- virtualenv = VirtualenvProject
- conda = CondaProject
+def load_project_class(engine_type: str) -> Type[BaseProject]:
+ """Load the project class corresponding the engine type."""
+ engine_project_dict = {
+ "virtualenv": VirtualenvProject,
+ "conda": CondaProject,
+ }
+ return engine_project_dict[engine_type]
+
+
+class EngineType(str, Enum):
+ virtualenv = "virtualenv"
+ conda = "conda"

pyproject.toml

@@ -25,17 +25,17 @@ classifiers = [
 keywords = ["aiida", "workflows"]
 requires-python = ">=3.8"
 dependencies = [
- "click~=8.1.2",
  "py~=1.11.0",
  "pydantic~=1.10.7",
  "python-dotenv~=1.0.0",
+ "typer[all]~=0.9.0"
 ]
 
 [project.urls]
 Source = "https://github.com/aiidateam/aiida-project"
 
 [project.scripts]
-aiida-project = "aiida_project.commands:main"
+aiida-project = "aiida_project.commands.main:app"
 
 [project.optional-dependencies]
 dev = [
@@ -53,5 +53,7 @@ module = [
  "dotenv",
  "pydantic",
  "yaml",
+ "typer",
+ "rich"
 ]
 ignore_missing_imports = true