Switch to pyprojetc.toml

The packaging uses now the modern pyproject.toml and setup.cfg files.
The setup.py is deprecated.

Makefile

@@ -11,19 +11,20 @@ pybinding:
 venv:
 ifeq ($(NO_VENV),0)
 	@virtualenv --python=$(PYTHON_EXE) --prompt="(msspec-$(VERSION)) " $(VENV_PATH)
-	$(INSIDE_VENV) \
+	$(INSIDE_VENV) python -m ensurepip --upgrade
-            wget https://bootstrap.pypa.io/get-pip.py && \
-            python get-pip.py                         && \
-            pip install --upgrade setuptools          && \
-            pip install -r src/pip.freeze             && \
-            rm -f get-pip.py
 endif
 
+# wget https://bootstrap.pypa.io/get-pip.py && \
+# python get-pip.py                         && \
+# rm -f get-pip.py
+# pip install --upgrade setuptools          && \
+# pip install -r src/pip.freeze             && \
+
 
 install: venv pybinding wx
 	@+$(INSIDE_VENV) $(MAKE) -C src sdist
 	@+$(INSIDE_VENV) $(MAKE) -C src frontend
-	@+$(INSIDE_VENV) pip install src/dist/msspec-$(VERSION).tar.gz
+	@+$(INSIDE_VENV) pip install src/dist/msspec-$(VERSION)*.whl
 	@echo "Do not forget to check that $(INSTALL_PREFIX)/bin is set in your \$$PATH"
 
 

src/MANIFEST.in

@@ -1,6 +0,0 @@
-recursive-include msspec *.so
-recursive-include . SConstruct
-include setup_requirements.txt
-include requirements.txt
-include pip.freeze
-include VERSION

src/Makefile

@@ -11,14 +11,14 @@ frontend: $(INSTALL_PREFIX)/bin/msspec
 
 dist/msspec-$(VERSION).tar.gz: VERSION
 	@echo "Creating Python source distribution..."
-	@$(PYTHON_EXE) setup.py sdist
+	@+$(INSIDE_VENV) pip install build
+	@+$(INSIDE_VENV) $(PYTHON_EXE) -m build
 
 
 $(INSTALL_PREFIX)/bin/msspec: msspec.sh.template VERSION
 	@echo "Installing frontend command..."
 	@mkdir -p $(dir $@)
-	@cat $< | sed -e 's/__VERSION__/$(VERSION)/' -e 's#__VENV_PATH__#$(VENV_PATH)#' > $@
+	@cat $< | sed -e 's#__VENV_PATH__#$(VENV_PATH)#' > $@
-	#@cat $< | sed 's/__VERSION__/$(VERSION)/' > $@
 	@chmod 755 $@
 
 

src/pip.freeze

@@ -1,12 +0,0 @@
-ase
-h5py
-ipython
-lxml
-matplotlib
-numpy
-Pint
-pandas
-pycairo
-scipy
-setuptools-scm
-terminaltables

src/pyproject.toml

@@ -0,0 +1,3 @@
+[build-system]
+requires = ["setuptools>=45", "setuptools_scm[toml]>=6.2"]
+build-backend = "setuptools.build_meta"

src/setup.cfg

@@ -0,0 +1,54 @@
+[metadata]
+name = msspec
+version = attr: msspec.version.__version__
+author = Didier Sébilleau, Sylvain Tricot
+author_email = sylvain.tricot@univ-rennes1.fr
+url = https://msspec.cnrs.fr
+description = A multiple scattering package for sepectroscopies using electrons to probe materials
+long_description = MsSpec is a Fortran package to compute the
+                   cross-section of several spectroscopies involving one (or more)
+                   electron(s) as the probe. This package provides a python interface to
+                   control all the steps of the calculation.
+
+                   Available spectroscopies:
+                       * Photoelectron diffraction
+                       * Auger electron diffraction
+                       * Low energy electron diffraction
+                       * X-Ray absorption spectroscopy
+                       * Auger Photoelectron coincidence spectroscopy
+                       * Computation of the spectral radius""",
+keywords = spectroscopy atom electron photon multiple scattering
+license = GPL
+classifiers =
+    Development Status :: 3 - Alpha
+    Environment :: Console
+    Intended Audience :: Science/Research
+    License :: OSI Approved :: GNU General Public License (GPL)
+    Natural Language :: English
+    Operating System :: Microsoft :: Windows :: Windows 10
+    Operating System :: POSIX :: Linux
+    Operating System :: MacOS :: MacOS X
+    Programming Language :: Fortran
+    Programming Language :: Python :: 3 :: Only
+    Topic :: Scientific/Engineering :: Physics
+
+[options]
+packages = find:
+zip_safe = False
+install_requires =
+    setuptools_scm
+    ase
+    h5py
+    ipython
+    lxml
+    matplotlib
+    numpy
+    Pint
+    pandas
+    pycairo
+    scipy
+    terminaltables
+
+[options.package_data]
+msspec.phagen.fortran = *.so
+msspec.spec.fortran = *.so

src/setup.py

@@ -1,78 +0,0 @@
-#!/usr/bin/env python
-#
-# Copyright © 2016-2020 - Rennes Physics Institute
-#
-# This file is part of msspec.
-#
-# msspec is free software: you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation, either version 3 of the License, or
-# (at your option) any later version.
-
-# msspec is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
-
-# You should have received a copy of the GNU General Public License
-# along with this msspec.  If not, see <http://www.gnu.org/licenses/>.
-#
-# Source file  : src/setup.py
-# Last modified: mar. 07 avril 2020 17:01:42
-# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
-
-import sys
-sys.path.insert(0, "msspec")
-from setuptools import setup, find_packages
-from version import __version__
-
-with open('pip.freeze', 'r') as fd:
-    REQUIREMENTS = fd.read().strip().split('\n')
-
-if __name__ == "__main__":
-    setup(name='msspec',
-          version=__version__,
-          include_package_data=True,
-          packages=find_packages(include='msspec.*'),
-          #setup_requires=SETUP_REQUIREMENTS,
-          install_requires=REQUIREMENTS,
-
-          author='Didier Sébilleau, Sylvain Tricot',
-          author_email='sylvain.tricot@univ-rennes1.fr',
-          maintainer='Sylvain Tricot',
-          maintainer_email='sylvain.tricot@univ-rennes1.fr',
-          url='https://msspec.cnrs.fr',
-          description=('A multiple scattering package for sepectroscopies '
-                       'using electrons to probe materials'),
-          long_description="""MsSpec is a Fortran package to compute the
-          cross-section of several spectroscopies involving one (or more)
-          electron(s) as the probe. This package provides a python interface to
-          control all the steps of the calculation.
-
-          Available spectroscopies:
-             * Photoelectron diffraction
-             * Auger electron diffraction
-             * Low energy electron diffraction
-             * X-Ray absorption spectroscopy
-             * Auger Photoelectron coincidence spectroscopy
-             * Computation of the spectral radius""",
-          download_url='https://msspec.cnrs.fr/downloads.html',
-          # See https://pypi.python.org/pypi?%3Aaction=list_classifiers
-          classifiers=[
-            'Development Status :: 3 - Alpha',
-            'Environment :: Console',
-            'Intended Audience :: Science/Research',
-            'License :: OSI Approved :: GNU General Public License (GPL)',
-            'Natural Language :: English',
-            'Operating System :: Microsoft :: Windows :: Windows 10',
-            'Operating System :: POSIX :: Linux',
-            'Operating System :: MacOS :: MacOS X',
-            'Programming Language :: Fortran',
-            'Programming Language :: Python :: 3 :: Only',
-            'Topic :: Scientific/Engineering :: Physics',
-          ],
-          keywords='spectroscopy atom electron photon multiple scattering',
-          license='GPL',
-          #entry_points={
-          #    'console_scripts': ['msspec=msspec.cli:main']}
-          )