Revise installation process

.gitignore

@@ -2,7 +2,12 @@
 *.o
 *.mod
 *.a
+*.bak
+*.sav
 *.pyc
 __pycache__
 *build/
 *_build/
+_gitmsg.saved.txt
+*.egg-info
+dist

CMakeLists.txt

@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION 3.16)
 
-project(SkProgs VERSION 0.1 LANGUAGES Fortran)
+project(SkProgs VERSION 22.1 LANGUAGES Fortran)
 
 include(GNUInstallDirs)
 

sktools/pyproject.toml

@@ -0,0 +1,3 @@
+[build-system]
+requires = ['setuptools', 'wheel', 'numpy']
+build-backend = 'setuptools.build_meta'

sktools/setup.cfg

@@ -0,0 +1,31 @@
+[metadata]
+name = sktools
+version = 22.1
+author = DFTB+ developers
+url = http://www.dftbplus.org
+description = Tools to Generate Electronic SK-parameters
+long_description = file: README.rst
+long_description_content_type = text/x-rst
+license = LGPL-3.0-or-later
+license_files =
+    ../COPYING
+    ../COPYING.LESSER
+platform = any
+
+[options]
+include_package_data = True
+package_dir =
+    = src
+packages =
+    sktools
+    sktools.hsd
+    sktools.calculators
+    sktools.skgen
+scripts =
+    bin/collectspinw
+    bin/collectwavecoeffs
+    bin/skdiff
+    bin/skgen
+install_requires =
+    numpy
+python_requires = >=3.2

sktools/setup.py

@@ -1,31 +1,15 @@
 #!/usr/bin/env python3
-from distutils.core import setup
 
-setup(
-    name="sktools",
-    version='20.2',
-    description="Tools to create SK-parameters",
-    author="DFTB+ developers",
-    url="http://www.dftbplus.org",
-    platforms="platform independent",
-    package_dir={"": "src"},
-    packages=["sktools", "sktools.hsd", "sktools.calculators", "sktools.skgen"],
-    scripts=[
-        "bin/skgen",
-    ],
-    classifiers=[
-        "Programming Language :: Python",
-        "Environment :: Console",
-        "Intended Audience :: Science/Research",
-        "License :: OSI Approved :: BSD License",
-        "Operating System :: OS Independent",
-        "Topic :: Scientific/Engineering",
-    ],
-    long_description="""
-Processing and converting data related to the DFTB+ package
------------------------------------------------------------
-A few scripts which should make the life of DFTB+ users easier, by providing
-functions to process and convert various DFTB+ data formats.
-""",
-    requires=[ "numpy" ]
-)
+'''
+Legacy setup.py file that gathers its
+configuration from setup.cfg and pyproject.toml
+'''
+
+try:
+    from setuptools import setup
+except ImportError:
+    from distutils.core import setup
+
+
+if __name__ == '__main__':
+    setup()

sktools/src/sktools/__init__.py

@@ -1 +1 @@
-PACKAGE_VERSION = '0.4'
+PACKAGE_VERSION = '22.1'

slateratom/prog/cmdargs.f90

@@ -2,7 +2,7 @@ module cmdargs
   implicit none
 
   character(*), parameter :: programName = 'slateratom'
-  character(*), parameter :: programVersion = '0.9'
+  character(*), parameter :: programVersion = '22.1'
 
 
 contains