DevOps: adopt PEP 621 and move build spec to pyproject.toml (#18)

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,
   nor the custom `setup.json`.
 * Version number and description are now dynamically fetched from the
   package. So there is no need to manually update the `setup.json` and
   there is no need for the custom version validation utility script.
 * 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.
* All configuration of tools are consolidated in `pyproject.toml`. This
  allows to remove `.style.yapf` and configuration options in the
  `.pre-commit-config.yaml`.

Also the `LICENSE` file is renamed to `LICENSE.txt` to use a correct
file extension.

.pre-commit-config.yaml

@@ -17,31 +17,28 @@ repos:
  rev: '0.55'
  hooks:
  - id: flynt
- args: [
- '--line-length=120',
- '--fail-on-change',
- ]
 
 - repo: https://github.com/PyCQA/pydocstyle
- rev: 5.0.2
+ rev: 6.1.1
  hooks:
  - id: pydocstyle
+ additional_dependencies: ['toml']
  exclude: &exclude_files >
  (?x)^(
  aiida_abinit/parsers/.*|
  docs/.*|
  tests/.*(?<!\.py)|
  examples/.*(?<!\.py)$
  )$
- args: ['--ignore=D104,D202,D203,D213']
 
 - repo: https://github.com/pre-commit/mirrors-yapf
- rev: v0.30.0
+ rev: v0.32.0
  hooks:
  - id: yapf
  name: yapf
  types: [python]
  args: ['-i']
+ additional_dependencies: ['toml']
  exclude: 'docs/source/conf.py'
 
 - repo: https://github.com/PyCQA/pylint
@@ -50,18 +47,3 @@ 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_abinit/__init__.py|
- ./utils/validate_version_number.py|
- )$
- pass_filenames: false

pyproject.toml

@@ -1,6 +1,88 @@
 [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-abinit'
+dynamic = ['description', 'version']
+authors = [{name = 'Samuel Ponce', email = 'samuel.pon@gmail.com'}]
+readme = 'README.md'
+license = {file = 'LICENSE.txt'}
+classifiers = [
+ 'Development Status :: 4 - Beta',
+ 'Framework :: AiiDA',
+ 'License :: OSI Approved :: MIT License',
+ 'Operating System :: POSIX :: Linux',
+ 'Operating System :: MacOS :: MacOS X',
+ 'Programming Language :: Python',
+ 'Programming Language :: Python :: 3.8',
+ 'Programming Language :: Python :: 3.9',
+]
+keywords = ['aiida', 'abinit']
+requires-python = '>=3.8'
+dependencies = [
+ 'aiida_core[atomic_tools]~=1.6.3,<3.0.0',
+ 'aiida-pseudo~=0.6.1',
+ 'abipy>=0.8.0',
+ 'packaging',
+ 'psycopg2-binary~=2.8.3',
+ 'pymatgen>=2022.1.20',
+ 'numpy',
+ 'importlib_resources'
+]
+
+[project.urls]
+Home = 'https://github.com/sponce24/aiida-abinit'
+Source = 'https://github.com/sponce24/aiida-abinit'
+
+[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'
+]
+
+[project.entry-points.'aiida.calculations']
+'abinit' = 'aiida_abinit.calculations:AbinitCalculation'
+
+[project.entry-points.'aiida.parsers']
+'abinit' = 'aiida_abinit.parsers:AbinitParser'
+
+[project.entry-points.'aiida.workflows']
+'abinit.base' = 'aiida_abinit.workflows.base:AbinitBaseWorkChain'
+
+[tool.flit.module]
+name = 'aiida_abinit'
+
+[tool.flit.sdist]
+exclude = [
+ '.github/',
+ 'docs/',
+ 'tests/',
+]
+
+[tool.flynt]
+line-length = 120
+fail-on-change = true
+
+[tool.pydocstyle]
+ignore = [
+ 'D104',
+ 'D202',
+ 'D203',
+ 'D213'
+]
 
 [tool.pylint.format]
 max-line-length = 120
@@ -37,26 +119,36 @@ good-names = [
 ]
 
 [tool.pytest.ini_options]
-minversion = '6.0'
-testpaths = [
- 'tests',
-]
 filterwarnings = [
+ 'ignore:Creating AiiDA configuration folder.*:UserWarning',
  'ignore::DeprecationWarning:frozendict:',
  'ignore::DeprecationWarning:pkg_resources:',
  'ignore::DeprecationWarning:reentry:',
  'ignore::DeprecationWarning:sqlalchemy_utils:',
 ]
+minversion = '6.0'
+testpaths = [
+ 'tests',
+]
+
+[tool.yapf]
+align_closing_bracket_with_visual_indent = true
+based_on_style = 'google'
+coalesce_brackets = true
+column_limit = 120
+dedent_closing_brackets = true
+indent_dictionary_value = false
+split_arguments_when_comma_terminated = true
 
 [tool.tox]
 legacy_tox_ini = """
 [tox]
-envlist = py37
+envlist = py38
 
 [testenv]
 usedevelop=True
 
-[testenv:py{36,37,38,39}]
+[testenv:py{38,39}]
 extras = tests
 commands = pytest {posargs}