Fix installation of Python components (dftbplus#1267)

tools/dptools/CMakeLists.txt

@@ -1,6 +1,7 @@
+set(prefix ${CMAKE_BINARY_DIR}/${CMAKE_INSTALL_PREFIX})
 set(cmake-command "
   execute_process(
-    COMMAND ${PYTHON_INTERPRETER} setup.py install --prefix=$DESTDIR/${CMAKE_INSTALL_PREFIX}
+    COMMAND ${PYTHON_INTERPRETER} -m pip install --no-deps --prefix ${prefix} .
     WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
 ")
 

tools/dptools/README → tools/dptools/README.rst

@@ -26,11 +26,11 @@ gen2xyz
 xyz2gen
   Converts an xyz file to gen file.
 
-straingen 
+straingen
   Applies uniaxial, isotropic or shear strains to geometries,
   with principle axes aligned with the cartesian directions.
 
-repeatgen 
+repeatgen
   Can be used to build supercell structures for phonon bandstructures
 
 Each script can be invoked with the option ``-h`` to obtain a short
@@ -40,9 +40,9 @@ summary about its usage and possible options.
 Testing dp_tools
 ================
 
-In the top directory of DFTB+, running
+In the top directory of DFTB+, running::
 
-make test_dptools
+  make test_dptools
 
 will validate the source of dp_tools for your python interpreter and
 environment.
@@ -51,10 +51,10 @@ For developers
 --------------
 
 To perform pylint static checking, in the top DFTB+ directory the
-individual scripts can be tested, for example by
+individual scripts can be tested, for example by ::
 
-env PYTHONPATH=$PWD/tools/dptools/src pylint3 --rcfile \
-utils/srccheck/pylint/pylintrc-3.ini tools/dptools/bin/*
+  env PYTHONPATH=$PWD/tools/dptools/src pylint3 --rcfile \
+  utils/srccheck/pylint/pylintrc-3.ini tools/dptools/src/dptools/*
 
 
 Installation
@@ -64,8 +64,6 @@ Please note, that the package needs at least **Python 2.6** or later,
 with Python 3.X preferred. It additionally needs Numerical Python (the
 numpy module).
 
-You can install the script package via the standard 'python setup'
-mechanism::
+You can install the script package via the standard 'pip' mechanism::
 
   pip install .
-

tools/dptools/pyproject.toml

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

tools/dptools/setup.cfg

@@ -0,0 +1,37 @@
+[metadata]
+name = dptools
+version = 23.1
+author = DFTB+ developers
+url = http://www.dftbplus.org
+description = Tools to process DFTB+ related data
+long_description = file: README.rst
+long_description_content_type = text/x-rst
+license = LGPL License
+platform = platform independent
+classifiers =
+    Intended Audience :: Science/Research
+    License :: OSI Approved :: LGPL License
+    Programming Language :: Python
+    Environment :: Console
+    Operating System :: OS Independent
+    Topic :: Scientific/Engineering
+
+[options]
+include_package_data = True
+packages = find:
+install_requires =
+    numpy
+
+[options.entry_points]
+console_scripts =
+    dp_bands = dptools.scripts.dp_bands:main
+    dp_dos = dptools.scripts.dp_dos:main
+    gen2cif = dptools.scripts.gen2cif:main
+    gen2xyz = dptools.scripts.gen2xyz:main
+    makecube = dptools.scripts.makecube:main
+    repeatgen = dptools.scripts.repeatgen:main
+    straingen = dptools.scripts.straingen:main
+    xyz2gen = dptools.scripts.xyz2gen:main
+
+[options.packages.find]
+where = src

tools/dptools/bin/makecube → tools/dptools/src/dptools/scripts/makecube.py

@@ -20,9 +20,24 @@
 """
 
 
-def main():
-    '''Main driver routine for makecube.'''
+def main(cmdlineargs=None):
+    '''Main driver for makecube.
 
+    Args:
+        cmdlineargs: List of command line arguments. When None, arguments in
+            sys.argv are parsed (Default: None).
+    '''
+    args = parse_arguments(cmdlineargs)
+    makecube(args)
+
+
+def parse_arguments(cmdlineargs=None):
+    '''Parses command line arguments.
+
+    Args:
+        cmdlineargs: List of command line arguments. When None, arguments in
+            sys.argv are parsed (Default: None).
+    '''
     parser = argparse.ArgumentParser(description=USAGE)
 
     helpstring = 'file containing X vector coordinates (default Xvector.dat)'
@@ -45,8 +60,18 @@ def main():
     helpstring = 'output cube/vtk file name'
     parser.add_argument('dest', help=helpstring)
 
-    args = parser.parse_args()
+    args = parser.parse_args(cmdlineargs)
+
+    return args
 
+
+def makecube(args):
+    '''Converts the potential or charge data file from DFTB+ transport
+    calculations to a Gaussian Cube format.
+
+    Args:
+        args: Containing the obtained parsed arguments.
+    '''
     # Build the grid
     with open(args.xvec, 'r') as xvecfile:
         xvec = np.array(xvecfile.read().split(), dtype=float)
@@ -90,5 +115,6 @@ def main():
         raise ValueError('Cannot determine output format in '
                          'makecube:unknown file extension')
 
+
 if __name__ == "__main__":
     main()

tools/pythonapi/CMakeLists.txt

@@ -1,6 +1,7 @@
+set(prefix ${CMAKE_BINARY_DIR}/${CMAKE_INSTALL_PREFIX})
 set(cmake-command "
   execute_process(
-    COMMAND ${PYTHON_INTERPRETER} setup.py install --prefix=$DESTDIR/${CMAKE_INSTALL_PREFIX}
+    COMMAND ${PYTHON_INTERPRETER} -m pip install --no-deps --prefix ${prefix} .
     WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
 ")