Patch 0.16.0 (#32)

* Adding type hinting and some safety features

* Abandoning Python 3.6 for lack of type hinting in np routines

* Tuning test

* Adding element and refactoring molecule object

* Fixing safety guard

* Adding custom basis set interface

* Expanding unit test

COMPILATION.md

@@ -1,78 +1,23 @@
 # Compilation details
 
-## Compiling the Anaconda package on Windows
+## Building
 
-Install Microsoft Visual Studio Community Edition and modify the version
-numbers and directory paths as provided in `setup.py`.
+To create a wheel (`whl`), run
 
-Create a clean environment using
 ```
-conda create --name conda_build python=3.9 numpy conda-build
+pipx run cibuildwheel --only cp310-manylinux_x86_64
 ```
 
-and activate the environment with
-```
-conda activate conda_build
-```
-
-Start the compilation with
-```
-conda build .
-```
-
-## Compiling the Anaconda package on MacOS
-
-The clang compiler of Apple does not support OpenMP, hence the easiest way to
-get pyqint compiled is by using GCC as provided via HomeBrew. Below, a short
-set of instructions is given.
-
-Install [homebrew](https://brew.sh/)
-
-Install gcc and boost
-
-```bash
-brew install gcc boost eigen
-```
-
-Compile the package via Anaconda build
-
-```bash
-conda build .
-```
-
-## Compilation for Linux/Anaconda on Windows using Docker
-
-For the Windows terminal, I use Git Bash as readily available in
-Git for Windows. Furthermore, make sure that Docker is installed.
-Construct the build environment by building the Docker image
-```
-docker build . -t pyqint-anaconda -f Dockerfile-linux-anaconda
-```
-
-Modify the `build_docker_linux_anaconda.sh` file and set the `ROOT` variable to the root
-folder of this repository. Next, run the `docker_setup.sh` script
+To install the `whl` file
 
 ```
-./build_docker_linux_anaconda.sh
+pip3 install wheelhouse/pyqint-<VERSION>-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
 ```
 
-After compilation, you will automatically be prompted whether to upload
-the freshly generated packages.
-
-## Compiling for Linux/PyPi on Windows using Docker
+and to locally test
 
-For the Windows terminal, I use Git Bash as readily available in
-Git for Windows. Furthermore, make sure that Docker is installed.
-Construct the build environment by building the Docker image
 ```
-docker build . -t pyqint-pypi -f Dockerfile-linux-pypi
-```
-
-Modify the `build_docker_linux_pypi.sh` file and set the `ROOT` variable to the root
-folder of this repository. Next, run the `docker_setup.sh` script
-
-```
-./build_docker_linux_pypi.sh
+pytest-3 tests/*.py
 ```
 
 ### Uploading to PyPi
@@ -88,22 +33,4 @@ To upload, run
 
 ```
 python -m twine upload wheelhouse/*
-```
-
-## Compilation and testing under Linux Debian
-
-Compile locally
-```
-python3 setup.py build
-```
-
-and install it locally
-```
-pip3 install -e .
-```
-
-and finally test it
-
-```
-pytest-3 tests/*
-```
+```

README.md

@@ -1,6 +1,7 @@
 # PyQInt
 
-[![build](https://github.com/ifilot/pyqint/actions/workflows/build.yml/badge.svg)](https://github.com/ifilot/pyqint/actions/workflows/build.yml)
+[![build](https://github.com/ifilot/pyqint/actions/workflows/build_conda.yml/badge.svg)](https://github.com/ifilot/pyqint/actions/workflows/build_conda.yml)
+[![build](https://github.com/ifilot/pyqint/actions/workflows/build_wheels.yml/badge.svg)](https://github.com/ifilot/pyqint/actions/workflows/build_wheels.yml)
 [![docs](https://github.com/ifilot/pyqint/actions/workflows/docs.yml/badge.svg)](https://github.com/ifilot/pyqint/actions/workflows/docs.yml)
 [![Anaconda-Server Badge](https://anaconda.org/ifilot/pyqint/badges/version.svg)](https://anaconda.org/ifilot/pyqint)
 [![PyPI](https://img.shields.io/pypi/v/pyqint?style=flat-square)](https://pypi.org/project/pyqint/)

meta.yaml

@@ -1,6 +1,6 @@
 package:
   name: "pyqint"
-  version: "0.15.0"
+  version: "0.16.0"
 
 source:
   path: .

pyproject.toml

@@ -12,4 +12,4 @@ test-requires = "pytest"
 test-command = "pytest {project}/tests"
 
 # skip PyPy wheels and 32 bit builds
-skip = ["pp*", "*-win32", "*-manylinux_i686", "cp*-musllinux_*"]
+skip = ["pp*", "*-win32", "*-manylinux_i686", "cp*-musllinux_*", "cp36-*"]

pyqint/_version.py

@@ -1,2 +1,2 @@
-__version__ = "0.15.0"
+__version__ = "0.16.0"