diff --git a/.gitignore b/.gitignore index 75f25bd0..d1a19546 100644 --- a/.gitignore +++ b/.gitignore @@ -2,7 +2,12 @@ *.o *.mod *.a +*.bak +*.sav *.pyc __pycache__ *build/ *_build/ +_gitmsg.saved.txt +*.egg-info +dist diff --git a/CMakeLists.txt b/CMakeLists.txt index 4f089310..cd25337c 100644 --- a/CMakeLists.txt +++ b/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) diff --git a/sktools/pyproject.toml b/sktools/pyproject.toml new file mode 100644 index 00000000..2a03af9c --- /dev/null +++ b/sktools/pyproject.toml @@ -0,0 +1,3 @@ +[build-system] +requires = ['setuptools', 'wheel', 'numpy'] +build-backend = 'setuptools.build_meta' \ No newline at end of file diff --git a/sktools/setup.cfg b/sktools/setup.cfg new file mode 100644 index 00000000..e6dbaa61 --- /dev/null +++ b/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 diff --git a/sktools/setup.py b/sktools/setup.py index b0c36428..7c3378a0 100644 --- a/sktools/setup.py +++ b/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() diff --git a/sktools/src/sktools/__init__.py b/sktools/src/sktools/__init__.py index 3d362066..8903e09f 100644 --- a/sktools/src/sktools/__init__.py +++ b/sktools/src/sktools/__init__.py @@ -1 +1 @@ -PACKAGE_VERSION = '0.4' +PACKAGE_VERSION = '22.1' diff --git a/slateratom/prog/cmdargs.f90 b/slateratom/prog/cmdargs.f90 index b1510c21..0907d440 100644 --- a/slateratom/prog/cmdargs.f90 +++ b/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