Devops: adopt PEP 621 and move build spec to pyproject.toml

Following PEP 621 it is now possible to fully define the build procedure
of your package in `pyproject.toml`. Since this PEP is now well
supported, and for example `pip` can use it, we migrate to it since it
provides a bunch of benefits:

 * No longer need the deprecated `setup.py` to install the package.
 * Version number is now dynamically fetched from the package. So the
   utility script to make sure the `setup.json` specifies the same
   version can be removed.
 * The `MANIFEST.in` is no longer necessary. The `flit` build tool will
   automatically include anything. The `pyproject.toml` has a tool
   section for `flit` that excludes the `tests` and `docs` folders.

.pre-commit-config.yaml

@@ -50,18 +50,3 @@ repos:
  - id: pylint
  language: system
  exclude: *exclude_files
-
-- repo: local
- hooks:
- - id: version-number
- name: Check consistency in version number
- entry: python ./utils/validate_version_number.py
- args: ['version']
- language: system
- files: >-
- (?x)^(
- setup.json|
- aiida_quantumespresso/__init__.py|
- ./utils/validate_version_number.py|
- )$
- pass_filenames: false

pyproject.toml

@@ -1,6 +1,130 @@
 [build-system]
-requires = ['setuptools>=40.8.0', 'wheel', 'reentry~=1.3', 'fastentrypoints~=0.12']
-build-backend = 'setuptools.build_meta:__legacy__'
+requires = ['flit_core >=3.4,<4']
+build-backend = 'flit_core.buildapi'
+
+[project]
+name = 'aiida-quantumespresso'
+dynamic = ['version']
+description = 'The official AiiDA plugin for Quantum ESPRESSO'
+authors = [{name = 'The AiiDA team', email = 'developers@aiida.net'}]
+readme = 'README.md'
+license = {file = 'LICENSE.txt'}
+classifiers = [
+ 'Development Status :: 5 - Production/Stable',
+ 'Framework :: AiiDA',
+ 'License :: OSI Approved :: MIT License',
+ 'Programming Language :: Python',
+ 'Programming Language :: Python :: 3.6',
+ 'Programming Language :: Python :: 3.7',
+ 'Programming Language :: Python :: 3.8',
+ 'Programming Language :: Python :: 3.9',
+]
+keywords = ['aiida', 'workflows']
+requires-python = '>=3.6'
+dependencies = [
+ 'psycopg2-binary<2.9',
+ 'aiida_core[atomic_tools]~=1.4,>=1.4.4',
+ 'aiida-pseudo~=0.6.1',
+ 'jsonschema',
+ 'packaging',
+ 'qe-tools~=2.0rc1',
+ 'xmlschema~=1.2,>=1.2.5',
+ 'numpy',
+ 'importlib_resources'
+]
+
+[project.urls]
+Home = 'https://github.com/aiidateam/aiida-quantumespresso'
+Source = 'https://github.com/aiidateam/aiida-quantumespresso'
+Documentation = 'https://aiida-quantumespresso.readthedocs.io'
+
+[project.optional-dependencies]
+docs = [
+ 'Sphinx',
+ 'docutils',
+ 'sphinx-copybutton~=0.3.0',
+ 'sphinx-book-theme~=0.1.0',
+ 'sphinx-click~=2.7.1'
+]
+pre-commit = [
+ 'pre-commit~=2.2',
+ 'pylint~=2.6.0'
+]
+tests = [
+ 'pgtest~=1.3',
+ 'pytest~=6.0',
+ 'pytest-regressions~=1.0'
+]
+tcod = [
+ 'aiida-tcod'
+]
+
+[project.scripts]
+aiida-quantumespresso = 'aiida_quantumespresso.cli:cmd_root'
+
+[project.entry-points.'aiida.calculations']
+'quantumespresso.cp' = 'aiida_quantumespresso.calculations.cp:CpCalculation'
+'quantumespresso.create_kpoints_from_distance' = 'aiida_quantumespresso.calculations.functions.create_kpoints_from_distance:create_kpoints_from_distance'
+'quantumespresso.dos' = 'aiida_quantumespresso.calculations.dos:DosCalculation'
+'quantumespresso.epw' = 'aiida_quantumespresso.calculations.epw:EpwCalculation'
+'quantumespresso.matdyn' = 'aiida_quantumespresso.calculations.matdyn:MatdynCalculation'
+'quantumespresso.namelists' = 'aiida_quantumespresso.calculations.namelists:NamelistsCalculation'
+'quantumespresso.neb' = 'aiida_quantumespresso.calculations.neb:NebCalculation'
+'quantumespresso.ph' = 'aiida_quantumespresso.calculations.ph:PhCalculation'
+'quantumespresso.pp' = 'aiida_quantumespresso.calculations.pp:PpCalculation'
+'quantumespresso.projwfc' = 'aiida_quantumespresso.calculations.projwfc:ProjwfcCalculation'
+'quantumespresso.pw' = 'aiida_quantumespresso.calculations.pw:PwCalculation'
+'quantumespresso.pw2gw' = 'aiida_quantumespresso.calculations.pw2gw:Pw2gwCalculation'
+'quantumespresso.pw2wannier90' = 'aiida_quantumespresso.calculations.pw2wannier90:Pw2wannier90Calculation'
+'quantumespresso.pwimmigrant' = 'aiida_quantumespresso.calculations.pwimmigrant:PwimmigrantCalculation'
+'quantumespresso.q2r' = 'aiida_quantumespresso.calculations.q2r:Q2rCalculation'
+'quantumespresso.seekpath_structure_analysis' = 'aiida_quantumespresso.calculations.functions.seekpath_structure_analysis:seekpath_structure_analysis'
+
+[project.entry-points.'aiida.data']
+'quantumespresso.force_constants' = 'aiida_quantumespresso.data.force_constants:ForceConstantsData'
+
+[project.entry-points.'aiida.parsers']
+'quantumespresso.cp' = 'aiida_quantumespresso.parsers.cp:CpParser'
+'quantumespresso.dos' = 'aiida_quantumespresso.parsers.dos:DosParser'
+'quantumespresso.matdyn' = 'aiida_quantumespresso.parsers.matdyn:MatdynParser'
+'quantumespresso.neb' = 'aiida_quantumespresso.parsers.neb:NebParser'
+'quantumespresso.ph' = 'aiida_quantumespresso.parsers.ph:PhParser'
+'quantumespresso.pp' = 'aiida_quantumespresso.parsers.pp:PpParser'
+'quantumespresso.projwfc' = 'aiida_quantumespresso.parsers.projwfc:ProjwfcParser'
+'quantumespresso.pw' = 'aiida_quantumespresso.parsers.pw:PwParser'
+'quantumespresso.pw2gw' = 'aiida_quantumespresso.parsers.pw2gw:Pw2gwParser'
+'quantumespresso.q2r' = 'aiida_quantumespresso.parsers.q2r:Q2rParser'
+'quantumespresso.pw2wannier90' = 'aiida_quantumespresso.parsers.pw2wannier90:Pw2wannier90Parser'
+
+[project.entry-points.'aiida.tools.calculations']
+'quantumespresso.pw' = 'aiida_quantumespresso.tools.calculations.pw:PwCalculationTools'
+
+[project.entry-points.'aiida.tools.data.orbitals']
+'spinorbithydrogen' = 'aiida_quantumespresso.tools.data.orbital.spinorbithydrogen:SpinorbitHydrogenOrbital'
+'noncollinearhydrogen' = 'aiida_quantumespresso.tools.data.orbital.noncollinearhydrogen:NoncollinearHydrogenOrbital'
+
+[project.entry-points.'aiida.tools.dbexporters.tcod_plugins']
+'quantumespresso.cp' = 'aiida_quantumespresso.tools.dbexporters.tcod_plugins.cp:CpTcodtranslator'
+'quantumespresso.pw' = 'aiida_quantumespresso.tools.dbexporters.tcod_plugins.pw:PwTcodtranslator'
+
+[project.entry-points.'aiida.workflows']
+'quantumespresso.ph.base' = 'aiida_quantumespresso.workflows.ph.base:PhBaseWorkChain'
+'quantumespresso.pw.base' = 'aiida_quantumespresso.workflows.pw.base:PwBaseWorkChain'
+'quantumespresso.pw.relax' = 'aiida_quantumespresso.workflows.pw.relax:PwRelaxWorkChain'
+'quantumespresso.pw.bands' = 'aiida_quantumespresso.workflows.pw.bands:PwBandsWorkChain'
+'quantumespresso.pw.band_structure' = 'aiida_quantumespresso.workflows.pw.band_structure:PwBandStructureWorkChain'
+'quantumespresso.q2r.base' = 'aiida_quantumespresso.workflows.q2r.base:Q2rBaseWorkChain'
+'quantumespresso.matdyn.base' = 'aiida_quantumespresso.workflows.matdyn.base:MatdynBaseWorkChain'
+'quantumespresso.pdos' = 'aiida_quantumespresso.workflows.pdos:PdosWorkChain'
+
+[tool.flit.module]
+name = 'aiida_quantumespresso'
+
+[tool.flit.sdist]
+exclude = [
+ 'docs/',
+ 'tests/',
+]
 
 [tool.pylint.format]
 max-line-length = 120
@@ -76,5 +200,4 @@ whitelist_externals = make
 commands =
  clean: make clean
  make
-
 """