Creating pip package

Makefile

@@ -11,7 +11,7 @@ all: env setup
 
 env:
 	${mamba} env create -f ./environment_dev.yaml -p ./env --quiet
-	${pip} install -e .
+	# ${pip} install -e .
 
 setup: ./.git/hooks/pre-commit
 
@@ -35,10 +35,10 @@ compile:
 	${python} _compile.py
 
 build:
-	@#${python} -m build .
-	# ${python} -m pip wheel --no-deps -v .
+	@# ${python} -m build .
+	@# ${python} -m pip wheel --no-deps -v .
 	${python} -m pip wheel -v .
-	ls *.whl
+	@#ls *.whl
 
 clean:
 	find ./src/ -type f \

README.rst

@@ -9,9 +9,9 @@ building blocks to carry out efficient and accurate machine learning. As such,
 the goal is to provide usable and efficient implementations of concepts such as
 representations and kernels.
 
-====
+==============
 QML or QMLLib?
-====
+==============
 
 ``qmllib`` represents the core library functionality derived from the original
 QML package, providing a powerful toolkit for quantum machine learning
@@ -21,61 +21,65 @@ This package is and should stay free-function design oriented.
 
 Breaking changes from `qml`:
 
- - FCHL representations callable interface to be consistent with other representations (e.i. atoms, coordinates)
+* FCHL representations callable interface to be consistent with other representations (e.i. atoms, coordinates)
 
 
-====
+==============
 How to install
-====
+==============
 
 A proper pip-package is on the way, for now
 
+.. code-block:: bash
+
     pip install git+https://github.com/qmlcode/qmllib
 
 or if you want a specific feature branch
 
+.. code-block:: bash
+
     pip install git+https://github.com/qmlcode/qmllib@feature_branch
 
-====
-How to start developing
-====
+=================
+How to contribute
+=================
 
 Know a issue and want to get started developing?
 
+.. code-block:: bash
+
     git clone repo.url qmllib.git
     cd qmllib.git
     make # setup env
     make compile # compile
 
 You know have a conda environment in `./env` and are ready to run
 
+.. code-block:: bash
+
     make test
 
 happy developing
 
-====
+==========
 How to use
-====
+==========
+
+.. code-block:: python
 
     raise NotImplementedError
 
-====
+===========
 How to cite
-====
+===========
 
-    raise NotImplementedError
+.. code-block:: python
 
-=====
-How to contribute
-=====
-
- * Raise issues
- * Create pull requests
- * Create discussions
+    raise NotImplementedError
 
-=====
+=========
 What TODO
-=====
+=========
 
  * Setup ifort flags
  * Setup based on FCC env variable or --global-option flags

pyproject.toml

@@ -7,6 +7,18 @@ name = "qmllib"
 dynamic = ["version"]
 authors = []
 requires-python = ">=3.12"
+readme="README.rst"
+description=""
+classifiers = [
+    "License :: OSI Approved :: MIT License",
+    "Programming Language :: Python",
+    "Programming Language :: Python :: 3",
+]
+keywords = ["qml", "quantum chemistry", "machine learning"]
+dependencies=["numpy", "scipy"]
+
+[project.urls]
+Homepage = "https://qmlcode.org"
 
 [options.packages.find]
 where="src"
@@ -20,6 +32,5 @@ version = {attr = "qmllib.version.__version__"}
 [tool.setuptools.package-data]
 "*" = ['*.so']
 
-
 # [tool.black]
 # line-length = 120