Add command-line interface (#5)

cubehandler/cli/commands/shrink.py

@@ -0,0 +1,13 @@
+import click
+
+from ...cube import Cube
+
+
+@click.command(help="Shrink a cube file.")
+@click.argument("input_cube", type=click.Path(exists=True))
+@click.argument("output_cube", type=click.Path())
+def shrink(input_cube, output_cube):
+    cube = Cube.from_file(input_cube)
+    cube.reduce_data_density(points_per_angstrom=2)
+    cube.rescale_data()
+    cube.write_cube_file(output_cube, low_precision=True)

cubehandler/cli/main.py

@@ -0,0 +1,15 @@
+import click
+
+from ..version import __version__
+from .commands import shrink
+
+
+@click.group(help="Cubehandler: a tool to handle cube files.")
+@click.version_option(
+    __version__, package_name="cubehandler", message="cubehandler version %(version)s"
+)
+def cli():
+    pass
+
+
+cli.add_command(shrink.shrink)

cubehandler/cube.py

@@ -212,7 +212,6 @@ def reduce_data_density(self, points_per_angstrom=2):
     def rescale_data(self):
         """Rescales the data to be between -1 and 1"""
         self.scaling_factor = max(abs(self.data.min()), abs(self.data.max()))
-        print("check", self.scaling_factor, abs(self.data.min()), abs(self.data.max()))
         self.data /= self.scaling_factor
         self.data = np.round(self.data, decimals=self.low_precision_decimals)
 

pyproject.toml

@@ -29,3 +29,6 @@ dev = [
   "pytest==7.4.4",
   "pytest-cov==4.1.0",
 ]
+
+[project.scripts]
+cubehandler = 'cubehandler.cli.main:cli'