Update __init__.py

Author: SophiaLi20

atomdb/__init__.py

@@ -13,43 +13,75 @@
 # You should have received a copy of the GNU General Public License
 # along with AtomDB. If not, see <http://www.gnu.org/licenses/>.
 
-r"""AtomDB, a database of atomic and ionic properties."""
+"""AtomDB console script.
 
-import importlib
-from importlib.metadata import PackageNotFoundError
+This script provides a command-line interface to compile or query entries in the AtomDB database.
+"""
 
-from atomdb.periodic import Element
+import sys
+from argparse import ArgumentParser, ArgumentTypeError
+from atomdb import compile_species, load
 
-from atomdb.species import Species
 
-from atomdb.promolecule import Promolecule
+def positive_int(value):
+    """Validate if the argument is a positive integer."""
+    try:
+        ivalue = int(value)
+        if ivalue <= 0:
+            raise ArgumentTypeError(f"{value} is not a positive integer.")
+        return ivalue
+    except ValueError as e:
+        raise ArgumentTypeError(f"Invalid integer value: {value}") from e
 
-from atomdb.periodic import element_number, element_symbol, element_name
 
-from atomdb.species import compile_species, load, dump, raw_datafile
+def main():
+    """Main function for the AtomDB CLI."""
+    parser = ArgumentParser(
+        prog="atomdb",
+        description="Command-line tool to compile or query an AtomDB entry.",
+    )
 
-from atomdb.promolecule import make_promolecule
+    # Define mutually exclusive commands
+    command_group = parser.add_mutually_exclusive_group(required=True)
+    command_group.add_argument(
+        "-c", "--compile_species", action="store_true", help="Compile a species into the database."
+    )
+    command_group.add_argument(
+        "-q", "--query", action="store_true", help="Query a species from the database."
+    )
 
+    # Add arguments
+    parser.add_argument("dataset", type=str, help="Name of the dataset.")
+    parser.add_argument("elem", type=str, help="Element symbol (e.g., H, He, Li).")
+    parser.add_argument("charge", type=positive_int, help="Charge of the species (positive integer).")
+    parser.add_argument("mult", type=positive_int, help="Multiplicity of the species (positive integer).")
+    parser.add_argument(
+        "-e", "--exc", type=int, default=0, help="Excitation level (default: 0). Must be non-negative."
+    )
 
-__all__ = [
-    "Element",
-    "Species",
-    "Promolecule",
-    "element_number",
-    "element_symbol",
-    "element_name",
-    "compile_species",
-    "load",
-    "dump",
-    "raw_datafile",
-    "make_promolecule",
-]
+    # Parse arguments
+    args = parser.parse_args()
 
+    # Input validation
+    if args.exc < 0:
+        print("Error: Excitation level (-e) must be a non-negative integer.", file=sys.stderr)
+        sys.exit(1)
 
-r"""AtomDB version string."""
+    try:
+        # Handle commands
+        if args.compile_species:
+            print(f"Compiling species: {args.elem}, Charge: {args.charge}, Multiplicity: {args.mult}, Excitation: {args.exc}")
+            compile_species(args.elem, args.charge, args.mult, args.exc, args.dataset)
+            print("Compilation successful.")
+        elif args.query:
+            print(f"Querying species: {args.elem}, Charge: {args.charge}, Multiplicity: {args.mult}, Excitation: {args.exc}")
+            species = load(args.elem, args.charge, args.mult, args.exc, args.dataset)
+            print("Query result:", species.to_json())
+    except Exception as e:
+        print(f"An error occurred: {e}", file=sys.stderr)
+        sys.exit(1)
+
+
+if __name__ == "__main__":
+    main()
 
-try:
-    __version__ = importlib.metadata.version("qc-AtomDB")
-except PackageNotFoundError:
-    # Package is not installed
-    print("Package 'qc-AtomDB' is not installed.")