Made build system for creating wheels and published to pypi

.gitignore

@@ -6,8 +6,10 @@ cpp/Integration/debug/
 cpp/include/
 python/venv
 venv/
+venv*/
+pypi_release/wheelhouse/*.whl
 *__pycache__/
-dist/
+
 build/
 pykingas.egg-info/
 venv*

README.md

@@ -1,5 +1,5 @@
 <!--- 
-Generated at: 2023-05-12T10:31:37.030609
+Generated at: 2023-05-12T14:03:05.673758
 This is an auto-generated file, generated using the script at KineticGas/docs/join_docs.py
 The file is created by joining the contents of the files
     KineticGas/docs/markdown/
@@ -68,7 +68,9 @@ A standalone C++ module, that works without the python wrapper is currently unde
 
 # Installing KineticGas
 
-An up-to-date release of the KineticGas package is coming to PyPi as [pykingas](https://pypi.org/project/pykingas/#files), at the moment KineticGas must be built from source.
+KineticGas is available on PyPi as the [`pykingas`](https://pypi.org/project/pykingas/) package, compiled for MacOS running on Apple Silicon, for python versions 3.8-3.11.
+
+For other operating systems, KineticGas must currently be built from source.
 
 ## Building from source
 
@@ -96,6 +98,10 @@ The `bash` script `cpp/build_kingas.sh` uses `cmake` and `make` to compile the b
      * Set `PYBIND11_ROOT` in `cpp/CMakeLists.txt` to the resulting directory.
  * The system arcitecture to compile for, and the python version, are specified in `cpp/CMakeLists.txt`, modify these as needed.
  * The bash script `cpp/build.sh` sets the environment variables `CC` and `CXX`, these may also need to be modified for your system.
+ * The python installation to build against can be specified with
+   * `bash cpp/build.sh -DPYTHON_EXECUTABLE=<path/to/python>`
+   * Where `<path/to/python>` can (usually) be replaced by `$(which python)`.
+ * If none of the above works, please feel free to leave an issue.
 
 
 

cpp/CMakeLists.txt

@@ -1,11 +1,13 @@
-cmake_minimum_required(VERSION 3.4)
-set(PYBIND11_PYTHON_VERSION "3.10")
+cmake_minimum_required(VERSION 3.12)
+# set(PYBIND11_PYTHON_VERSION "3.10")
+string(ASCII 27 Esc)
+message("${Esc}[34mPYBIND11_PYTHON_VERSION is : ${PYBIND11_PYTHON_VERSION}")
+message("${Esc}[34mPYTHON_EXECUTABLE is : ${PYTHON_EXECUTABLE}")
+
 set(PYBIND11_ROOT "/usr/local/include/pybind11") # This path must contain the pybind11 root dir.
 set(CMAKE_CXX_COMPILER /usr/bin/g++)
 set(CMAKE_C_COMPILER /usr/bin/gcc)
 
-execute_process(COMMAND arch OUTPUT_VARIABLE TARGET_ARCHITECTURE)
-message("Architecture is ${TARGET_ARCHITECTURE}")
 set(CMAKE_CXX_FLAGS "-Wall -Wextra -Wno-unknown-pragmas -Wno-sign-compare -std=c++17 -pthread -arch arm64")
 set(CMAKE_CXX_FLAGS_RELEASE "-O3 -Wno-unused-parameter")
 set(CMAKE_CXX_FLAGS_DEBUG "-g -O0 -DDEBUG -Wno-unused-parameter -Wno-unused-const-variable")

cpp/build.sh

@@ -1,19 +1,17 @@
 #!/usr/bin/env bash
 # Script to build the KineticGas module and run tests. Can be used with options
-# --fullclean : Wipe the release directory before rebuilding
-# --cleancache : Delete the cache in the release directory before rebuilding
-# --Debug : Build a debug version
-# NOTE: The binary in `pykingas/` will not be overwritten unless tests succeed.
 set -e
 
+py_version=${1-"-DPYBIND11_PYTHON_VERSION=3"}
+
 export CC=/usr/bin/gcc
 export CXX=/usr/bin/g++
 
 echo "Building KineticGas Release"
 
 [ ! -d "cpp/release" ] && mkdir cpp/release
 cd cpp/release
-cmake -DCMAKE_BUILD_TYPE=Release ..
+cmake -DCMAKE_BUILD_TYPE=Release "${py_version}" ..
 make
 cd ../..
 echo "Copying binary to ${PWD}/pykingas/KineticGas_r.so"

docs/markdown/source_build.md

@@ -1,6 +1,8 @@
 # Installing KineticGas
 
-An up-to-date release of the KineticGas package is coming to PyPi as [pykingas](https://pypi.org/project/pykingas/#files), at the moment KineticGas must be built from source.
+KineticGas is available on PyPi as the [`pykingas`](https://pypi.org/project/pykingas/) package, compiled for MacOS running on Apple Silicon, for python versions 3.8-3.11.
+
+For other operating systems, KineticGas must currently be built from source.
 
 ## Building from source
 
@@ -28,5 +30,9 @@ The `bash` script `cpp/build_kingas.sh` uses `cmake` and `make` to compile the b
      * Set `PYBIND11_ROOT` in `cpp/CMakeLists.txt` to the resulting directory.
  * The system arcitecture to compile for, and the python version, are specified in `cpp/CMakeLists.txt`, modify these as needed.
  * The bash script `cpp/build.sh` sets the environment variables `CC` and `CXX`, these may also need to be modified for your system.
+ * The python installation to build against can be specified with
+   * `bash cpp/build.sh -DPYTHON_EXECUTABLE=<path/to/python>`
+   * Where `<path/to/python>` can (usually) be replaced by `$(which python)`.
+ * If none of the above works, please feel free to leave an issue.
 
 

pykingas/README.md

@@ -1,5 +1,5 @@
 <!--- 
-Generated at: 2023-05-12T10:31:37.030109
+Generated at: 2023-05-12T14:03:05.671879
 This is an auto-generated file, generated using the script at KineticGas/docs/join_docs.py
 The file is created by joining the contents of the files
     KineticGas/docs/markdown/

pypi_release/build_release.sh

@@ -0,0 +1,42 @@
+#!/bin/bash
+# Script to build wheels for pypi
+# Note: Uses $(which pythonX.Y) to get the path to various python interpreters
+set -e
+
+pykingas_version="2.0.0"
+os_tag="macosx_11_0_arm64"
+py_versions=("3.8" "3.9" "3.10" "3.11") # Need to build different wheels for every python version, because pybind11.
+wheelhouse_dir="pypi_release/wheelhouse"
+for py_version in "${py_versions[@]}"; do
+
+  echo "Building wheel for python version : ${py_version}"
+
+  [ -f "pykingas/KineticGas_r.so" ] && rm pykingas/KineticGas_r.so
+  [ -d "cpp/release" ] && rm -rf cpp/release
+
+  bash cpp/build.sh -DPYTHON_EXECUTABLE="$(which "python${py_version}")"
+
+  python -m pip wheel --wheel-dir=${wheelhouse_dir} .
+  mv pypi_release/wheelhouse/pykingas-${pykingas_version}-py3-none-any.whl pypi_release/dist/pykingas-${pykingas_version}-cp"${py_version//.}"-none-${os_tag}.whl
+
+done
+
+# echo "Finished Building : Uploading test to testpypi"
+# twine upload -r testpypi pypi_release/dist/*
+
+exit 0
+
+# Code to upload to PyPi :
+twine upload pypi_release/dist/*
+
+exit 0
+
+#Code to Delocate wheels
+# It appears that there is nothing to delocate here (at least according to delocate-listdeps)
+
+cd pypi_release/wheelhouse
+delocate-wheel -w fixed_wheels -v pykingas-${pykingas_version}-py3-none-any.whl
+cd fixed_wheels
+mv pykingas-${pykingas_version}-py3-none-any.whl pykingas-${pykingas_version}-cp${py_version//.}-none-macosx_11_0_arm64.whl
+cd ..
+rm pykingas-${pykingas_version}-py3-none-any.whl # Preventing unintentionally overwriting the fixed wheel

pypi_release/test_import.py

@@ -0,0 +1,8 @@
+from pykingas.MieKinGas import MieKinGas
+
+print('\033[96mImported MieKinGas\033[0m')
+
+mie = MieKinGas('H2,C1')
+mie.viscosity(300, 0.02, [0.5, 0.5], N=1)
+
+print('\033[92mComputed Something!\033[0m')

pypi_release/test_install.sh

@@ -0,0 +1,16 @@
+#!/bin/bash
+
+set -e
+
+pykingas_version="2.0.5"
+py_versions=("3.8" "3.9" "3.10" "3.11")
+
+for py_version in "${py_versions[@]}"; do
+
+  source venv"${py_version//.}"/bin/activate
+
+  echo "Testing install for Python version $(python --version)"
+  python -m pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple pykingas==${pykingas_version}
+  python pypi_release/test_import.py
+
+done

setup.py

@@ -1,24 +1,22 @@
-import imp
 from setuptools import setup
 from pathlib import Path
-from glob import glob
 
 this_dir = Path(__file__).parent
 readme = (this_dir / 'pykingas/README.md').read_text()
 setup(
     name='pykingas',
-    version='1.2.4',
+    version='2.0.0',
     packages=['pykingas'],
     package_data={'pykingas': ['KineticGas*', 'fluids/*']},
-    description='Revised Chapman-Enskog solutions of the Boltzmann Equations '
-                'for diffusion, thermal diffusion and thermal conductivity. '
-                'Implemented for Hard spheres and Mie-fluids.',
+    description='Revised Enskog theory for Mie fluids, and other spherical potentials. Allows prediction of transport '
+                'coefficients such as diffusion coefficients, viscosities, thermal diffusion coefficients'
+                ' and thermal conductivities. In dense, multicomponent gas mixtures and supercritical mixtures.',
     long_description=readme,
     long_description_content_type='text/markdown',
     author='Vegard Gjeldvik Jervell',
     author_email='[email protected]',
-    url='https://github.com/vegardjervell/Kineticgas',
-    install_requires=['numpy>=1.22.1',
-                      'scipy>=1.7.3',
-                      'thermopack>=2.1.0']
+    url='https://github.com/thermotools/KineticGas',
+    install_requires=["numpy~=1.22",
+                      "scipy~=1.7",
+                      "thermopack~=2.1"]
 )