ready for release

README.md

@@ -8,16 +8,19 @@ To use it, simply point it at a file and give it a deck to load, like so:
 import fchic
 
 with open("data.fchk", "r") as f:
-    out = fchic.deck_load(f, "Cartesian Force Constants")
+    out = fchic.deck_load(f, "Cartesian Gradient")
 ```
 
+`out` is now a list of `3 x N` floating point numbers parsed from the
+`Cartesian Gradient` section of `data.fchk`.
+
 **Note:** fchic does no data validation (beyond shape and type), no physical
 unit conversions and no integration into fancy data structures. It is entirely
 a single page, simple [pyparsing](https://github.com/pyparsing/pyparsing/)
 grammar. You'll need to do your own data processing from its outputs.
 
 
-## Documentation
+## Usage
 
 fchic consists of four functions:
 
@@ -38,6 +41,12 @@ Python is not exactly fast, and neither is pyparsing, so you'll generally want
 to use `fchic.deck_load()` which does not have to parse the whole file, and is
 therefore way way 🐇 faster 🐇.
 
+## Installation
+
+```bash
+pip install fchic
+```
+
 ## License
 
 fchic is provided under the MIT license.

setup.py

@@ -1,19 +1,46 @@
 """Install fchic."""
 import setuptools
+from os import path
+
+# read the contents of your README file
+this_directory = path.abspath(path.dirname(__file__))
+with open(path.join(this_directory, "README.md"), encoding="utf-8") as f:
+    long_description = f.read()
+
 
 setuptools.setup(
     name="fchic",
     version="0.1.0",
     author="Cyrille Lavigne",
     author_email="[email protected]",
-    description="",
-    url="https://github.com/aspuru-guzik-group/fchic",
+    description="fchic is a minimal parser for Gaussian 16 formatted checkpoint files.",
+    long_description=long_description,
+    long_description_content_type="text/markdown",
+    url="https://github.com/clavigne/fchic",
     package_dir={"": "src"},
     package_data={"fchic": ["py.typed"]},  # mypy exports
     packages=setuptools.find_namespace_packages(where="src"),
+    license="MIT",
     # Dependencies
     python_requires=">=3.7",
     install_requires=[
         "pyparsing",
+        'importlib-metadata ~= 1.0 ; python_version < "3.8"',
+    ],
+    classifiers=[
+        "Development Status :: 3 - Alpha",
+        #
+        "Typing :: Typed",
+        #
+        "License :: OSI Approved :: MIT License",
+        #
+        "Programming Language :: Python :: 3.7",
+        "Programming Language :: Python :: 3.8",
+        "Programming Language :: Python :: 3.9",
+        #
+        "Intended Audience :: Science/Research",
+        "Topic :: Scientific/Engineering :: Chemistry",
+        "Topic :: Scientific/Engineering :: Physics",
     ],
+    keywords="chemistry gaussian16 g16",
 )

src/fchic/__init__.py

@@ -104,3 +104,19 @@ def deck_load(inp: TextIO, name: str) -> Deck:
     if my_name.strip() != name.strip():
         raise RuntimeWarning(f"expected deck {name}, but got a deck named {my_name}")
     return _to_deck(group)
+
+
+# Version information
+# We grab it from setup.py so that we don't have to bump versions in multiple
+# places.
+try:
+    # std
+    from importlib import metadata
+
+    __version__ = metadata.version("fchic")
+except ImportError:
+    # Running on pre-3.8 Python; use importlib-metadata package
+    # external
+    import importlib_metadata
+
+    __version__ = importlib_metadata.version("fchic")