Use setup.cfg for installation

.ci/install_script.sh

@@ -10,7 +10,7 @@ pip install -U pip setuptools wheel
 
 case "$INSTALL_TYPE" in
     dev)
-        pip install .[dev]
+        pip install -e .[dev]
         ;;
     dev_sdist)
         python setup.py sdist

.gitignore

@@ -26,7 +26,7 @@ examples/fp/**/results
 examples/fp/Bi2Se3_qe/scf
 examples/fp/Bi2Se3_qe/input/bi2se3.win
 # VASP license
-POTCAR 
+POTCAR
 # to work with old git on Brutus
 tests/samples/vasp/POTCAR
 examples/fp/Bi_vasp/input/POTCAR
@@ -50,8 +50,6 @@ decorator.py
 tests/.pytest_cache
 .pytest_cache/v/cache
 .coverage
-.coverage*
-!.coveragerc
 htmlcov
 
 # editors

setup.cfg

@@ -0,0 +1,63 @@
+[metadata]
+name = z2pack
+author = Dominik Gresch
+author_email = greschd@gmx.ch
+version = attr: z2pack.__version__
+url = https://z2pack.greschd.ch
+description = Automating the computation of topological numbers of band-structures.
+long_description = file: README.md
+long_description_content_type = text/markdown
+keywords =
+    topology
+    topological
+    invariant
+    bandstructure
+    chern
+    z2
+    solid-state
+    tight-binding
+license = GPL
+classifiers =
+    License :: OSI Approved :: GNU General Public License v3 (GPLv3)
+    Natural Language :: English
+    Operating System :: Unix
+    Programming Language :: Python :: 3
+    Programming Language :: Python :: 3.6
+    Programming Language :: Python :: 3.7
+    Programming Language :: Python :: 3.8
+    Intended Audience :: Science/Research
+    Topic :: Scientific/Engineering :: Physics
+    Development Status :: 5 - Production/Stable
+
+[options]
+python_requires = >=3.6
+install_requires =
+    numpy
+    scipy
+    decorator
+    blessings
+    sortedcontainers
+    msgpack-python
+    fsc.locker
+    fsc.export
+    fsc.formatting
+    fsc.iohelper
+packages = find:
+
+[options.extras_require]
+plot =
+    matplotlib
+tb =
+    tbmodels>=1.1.1
+dev =
+    matplotlib
+    tbmodels>=1.1.1
+    sphinx
+    sphinx-rtd-theme
+    sphinx-pyreverse
+    pytest~=6.0
+    pytest-cov
+    yapf==0.29
+    pre-commit
+    pylint==2.4.4
+    ruamel.yaml

setup.py

@@ -1,65 +1,6 @@
-"""Usage: pip install ."""
+#!/usr/bin/env python
 
-import re
-from setuptools import setup, find_packages
+import setuptools
 
-import sys
-if sys.version_info < (3, 6):
-    raise 'must use Python version 3.6 or higher'
-
-README = r"""Z2Pack is a tool that computes topological invariants and illustrates non-trivial features of Berry curvature. It works as a post-processing tool with all major first-principles codes (z2pack.fp), as well as with tight-binding models (z2pack.tb) and explicit Hamiltonian matrices -- such as the ones obtained from a k.p model (z2pack.hm).
-
-It tracks the charge centers of hybrid Wannier functions - as described `here <http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235401>`_ - to calculate these topological invariants.
-
-The Wannier charge centers are computed from overlap matrices that are obtained either directly (for tb) or via the Wannier90 code package (fp).
-
-`Documentation: <https://z2pack.greschd.ch>`_
-"""
-
-with open('./z2pack/__init__.py', 'r') as f:
-    MATCH_EXPR = "__version__[^'\"]+(['\"])([^'\"]+)"
-    VERSION = re.search(MATCH_EXPR, f.read()).group(2).strip()
-
-EXTRAS = {
-    'plot': ['matplotlib'],
-    'tb': ['tbmodels>=1.1.1'],
-    'doc': ['sphinx', 'sphinx-rtd-theme', 'sphinx-pyreverse', 'pylint==2.4.4'],
-    'dev':
-    ['pytest~=6.0', 'pytest-cov', 'yapf==0.29', 'pre-commit', 'pylint==2.4.4'],
-}
-EXTRAS['dev'] += EXTRAS['plot'] + EXTRAS['tb'] + EXTRAS['doc']
-
-setup(
-    name='z2pack',
-    version=VERSION,
-    url='https://z2pack.greschd.ch',
-    author='Dominik Gresch',
-    author_email='greschd@gmx.ch',
-    description=
-    'Automating the computation of topological numbers of band-structures',
-    install_requires=[
-        'numpy', 'scipy', 'decorator', 'blessings', 'sortedcontainers',
-        'msgpack-python', 'fsc.locker', 'fsc.export', 'fsc.formatting',
-        'fsc.iohelper'
-    ],
-    extras_require=EXTRAS,
-    python_requires=">=3.6",
-    long_description=README,
-    classifiers=[
-        'License :: OSI Approved :: GNU General Public License v3 (GPLv3)',
-        'Natural Language :: English', 'Operating System :: Unix',
-        'Programming Language :: Python :: 3',
-        'Programming Language :: Python :: 3.6',
-        'Programming Language :: Python :: 3.7',
-        'Programming Language :: Python :: 3.8',
-        'Intended Audience :: Science/Research',
-        'Topic :: Scientific/Engineering :: Physics',
-        'Development Status :: 5 - Production/Stable'
-    ],
-    license='GPL',
-    keywords=[
-        'topology', 'topological', 'invariant', 'bandstructure', 'chern', 'z2',
-        'solid-state', 'tight-binding'
-    ],
-    packages=find_packages()
-)
+if __name__ == "__main__":
+    setuptools.setup()

tests/coverage.sh

@@ -1,2 +1,2 @@
 #!/bin/bash
-py.test -p no:cov-exclude --cov=z2pack --cov-report=html -Q -A
+pytest -p no:cov-exclude --cov=z2pack --cov-report=html -Q -A