Merge pull request #20 from cadenmyers13/app-creation

feat: create app for diffpy.cmi CLI

Author: sbillinge

doc/source/getting-started.rst

@@ -39,12 +39,12 @@ Here is how you can write a block of code in the documentation. You can use the
 
     # Create a new environment, without build dependencies (pure Python package)
     conda create -n <package_name>-env python=3.13 \
-        --file requirements/test.txt \
+        --file requirements/tests.txt \
         --file requirements/conda.txt
 
     # Create a new environment, with build dependencies (non-pure Python package)
     conda create -n <package_name>-env python=3.13 \
-        --file requirements/test.txt \
+        --file requirements/tests.txt \
         --file requirements/conda.txt \
         --file requirements/build.txt
 

doc/source/index.rst

@@ -4,7 +4,7 @@
 
 .. |title| replace:: diffpy.cmi documentation
 
-``diffpy.cmi`` - Complex modeling infrastructure: a modulare framework for multi-modal modeling of scientific data.
+``diffpy.cmi`` - Complex modeling infrastructure: a modular framework for multi-modal modeling of scientific data.
 
 | Software version |release|
 | Last updated |today|.

news/app-creation.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* Add CLI to return diffpy.cmi version and help page.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

pyproject.toml

@@ -11,7 +11,7 @@ authors = [
 maintainers = [
   { name="Simon Billinge", email="[email protected]" },
 ]
-description = "Complex modeling infrastructure: a modulare framework for multi-modal modeling of scientific data."
+description = "Complex modeling infrastructure: a modular framework for multi-modal modeling of scientific data."
 keywords = ['modelling', 'regression', 'diffraction', 'PDF', 'complex-modeling']
 readme = "README.rst"
 requires-python = ">=3.11, <3.14"
@@ -48,6 +48,10 @@ include = ["*"]  # package names should match these glob patterns (["*"] by defa
 exclude = []  # exclude packages matching these glob patterns (empty by default)
 namespaces = false  # to disable scanning PEP 420 namespaces (true by default)
 
+[project.scripts]
+diffpy-cmi = "diffpy.cmi.app:main"
+cmi = "diffpy.cmi.app:main"
+
 [tool.setuptools.dynamic]
 dependencies = {file = ["requirements/pip.txt"]}
 

requirements/test.txt renamed to requirements/tests.txt

@@ -12,7 +12,8 @@
 # See LICENSE.rst for license information.
 #
 ##############################################################################
-"""Complex modeling infrastructure: a modulare framework for multi-modal modeling of scientific data."""
+"""Complex modeling infrastructure:
+a modular framework for multi-modal modeling of scientific data."""
 
 # package version
 from diffpy.cmi.version import __version__  # noqa

src/diffpy/cmi/__init__.py

@@ -0,0 +1,30 @@
+import argparse
+
+from diffpy.cmi.version import __version__
+
+
+def main():
+    parser = argparse.ArgumentParser(
+        prog="diffpy-cmi",
+        description=(
+            "Welcome to diffpy-CMI, a complex modeling infrastructure "
+            "for multi-modal analysis of scientific data.\n\n"
+            "Docs: https://www.diffpy.org/diffpy.cmi"
+        ),
+        formatter_class=argparse.RawDescriptionHelpFormatter,
+    )
+    parser.add_argument(
+        "--version",
+        action="store_true",
+        help="Show the program's version number and exit",
+    )
+    args = parser.parse_args()
+    if args.version:
+        print(f"diffpy.cmi {__version__}")
+    else:
+        # Default behavior when no arguments are given
+        parser.print_help()
+
+
+if __name__ == "__main__":
+    main()