🔧 Add tox configuration

.github/workflows/ci.yml

@@ -47,7 +47,7 @@ jobs:
         python-version: 3.8
 
     - name: Install dm-script dependencies
-      run: pip install packaging==20.3 click~=7.0 pyyaml~=5.1 toml
+      run: pip install packaging==20.3 click~=7.0 pyyaml~=5.1 tomlkit
 
     - name: Check requirements files
       id: check_reqs

.github/workflows/test-install.yml

@@ -30,7 +30,7 @@ jobs:
         python-version: 3.8
 
     - name: Install dm-script dependencies
-      run: pip install packaging==20.3 click~=7.0 pyyaml~=5.1 toml
+      run: pip install packaging==20.3 click~=7.0 pyyaml~=5.1 tomlkit
 
     - name: Validate
       run: python ./utils/dependency_management.py validate-all
@@ -197,7 +197,7 @@ jobs:
         python-version: 3.8
 
     - name: Install dm-script dependencies
-      run: pip install packaging==20.3 click~=7.0 pyyaml~=5.1 toml
+      run: pip install packaging==20.3 click~=7.0 pyyaml~=5.1 tomlkit
 
     - name: Check consistency of requirements/ files
       id: check_reqs

.gitignore

@@ -16,6 +16,7 @@
 *.egg-info
 .eggs
 .vscode
+.tox
 
 # files created by coverage
 .cache

pyproject.toml

@@ -1,3 +1,45 @@
 [build-system]
-requires = [ "setuptools>=40.8.0,<50", "wheel", "reentry~=1.3", "fastentrypoints~=0.12",]
+requires = ["setuptools>=40.8.0,<50", "wheel", "reentry~=1.3", "fastentrypoints~=0.12"]
 build-backend = "setuptools.build_meta:__legacy__"
+
+[tool.tox]
+# To use tox, see https://tox.readthedocs.io
+# Simply pip or conda install tox
+# If you use conda, you may also want to install tox-conda
+# then run `tox` or `tox -e py37 -- {pytest args}`
+
+# To ensure rebuild of the tox environment,
+# either simple delete the .tox folder or use `tox -r`
+
+legacy_tox_ini = """
+[tox]
+envlist = py37-django
+
+[testenv:py{35,36,37,38}-{django,sqla}]
+deps =
+    py35: -rrequirements/requirements-py-3.5.txt
+    py36: -rrequirements/requirements-py-3.6.txt
+    py37: -rrequirements/requirements-py-3.7.txt
+    py38: -rrequirements/requirements-py-3.8.txt
+setenv =
+    django: AIIDA_TEST_BACKEND = django
+    sqla: AIIDA_TEST_BACKEND = sqlalchemy
+commands = pytest {posargs}
+
+[testenv:py{36,37,38}-docs-{clean,update}]
+deps =
+    py36: -rrequirements/requirements-py-3.6.txt
+    py37: -rrequirements/requirements-py-3.7.txt
+    py38: -rrequirements/requirements-py-3.8.txt
+setenv =
+    update: RUN_APIDOC = False
+changedir = docs
+whitelist_externals = make
+commands =
+    clean: make clean
+    make debug
+
+[testenv:py{36,37,38}-pre-commit]
+extras = all
+commands = pre-commit run {posargs}
+"""

setup.json

@@ -95,7 +95,7 @@
             "pre-commit~=2.2",
             "pylint~=2.5.0",
             "pylint-django~=2.0",
-            "toml~=0.10.0"
+            "tomlkit~=0.7.0"
         ],
         "tests": [
             "aiida-export-migration-tests==0.9.0",

utils/dependency_management.py

@@ -21,7 +21,7 @@
 
 import click
 import yaml
-import toml
+import tomlkit as toml
 
 ROOT = Path(__file__).resolve().parent.parent  # repository root
 
@@ -161,37 +161,43 @@ def generate_environment_yml():
 
 
 @cli.command()
-def generate_pyproject_toml():
+def update_pyproject_toml():
     """Generate 'pyproject.toml' file."""
 
+    # read the current file
+    toml_path = ROOT / 'pyproject.toml'
+    if toml_path.exists():
+        pyproject = toml.loads(toml_path.read_text(encoding='utf8'))
+    else:
+        pyproject = {}
+
     # Read the requirements from 'setup.json'
     setup_cfg = _load_setup_cfg()
     install_requirements = [Requirement.parse(r) for r in setup_cfg['install_requires']]
-
     for requirement in install_requirements:
         if requirement.name == 'reentry':
             reentry_requirement = requirement
             break
     else:
         raise DependencySpecificationError("Failed to find reentry requirement in 'setup.json'.")
 
-    pyproject = {
-        'build-system': {
-            'requires': ['setuptools>=40.8.0,<50', 'wheel',
-                         str(reentry_requirement), 'fastentrypoints~=0.12'],
-            'build-backend': 'setuptools.build_meta:__legacy__',
-        }
+    # update the build-system key
+    pyproject['build-system'] = {
+        'requires': ['setuptools>=40.8.0,<50', 'wheel',
+                     str(reentry_requirement), 'fastentrypoints~=0.12'],
+        'build-backend': 'setuptools.build_meta:__legacy__',
     }
-    with open(ROOT / 'pyproject.toml', 'w') as file:
-        toml.dump(pyproject, file)
+
+    # write the new file
+    toml_path.write_text(toml.dumps(pyproject), encoding='utf8')
 
 
 @cli.command()
 @click.pass_context
 def generate_all(ctx):
     """Generate all dependent requirement files."""
     ctx.invoke(generate_environment_yml)
-    ctx.invoke(generate_pyproject_toml)
+    ctx.invoke(update_pyproject_toml)
 
 
 @cli.command('validate-environment-yml', help="Validate 'environment.yml'.")
@@ -281,18 +287,15 @@ def validate_pyproject_toml():
     else:
         raise DependencySpecificationError("Failed to find reentry requirement in 'setup.json'.")
 
-    try:
-        with open(ROOT / 'pyproject.toml') as file:
-            pyproject = toml.load(file)
-            pyproject_requires = [Requirement.parse(r) for r in pyproject['build-system']['requires']]
+    pyproject_file = ROOT / 'pyproject.toml'
+    if not pyproject_file.exists():
+        raise DependencySpecificationError("The 'pyproject.toml' file is missing!")
 
-        if reentry_requirement not in pyproject_requires:
-            raise DependencySpecificationError(
-                "Missing requirement '{}' in 'pyproject.toml'.".format(reentry_requirement)
-            )
+    pyproject = toml.loads(pyproject_file.read_text(encoding='utf8'))
+    pyproject_requires = [Requirement.parse(r) for r in pyproject['build-system']['requires']]
 
-    except FileNotFoundError:
-        raise DependencySpecificationError("The 'pyproject.toml' file is missing!")
+    if reentry_requirement not in pyproject_requires:
+        raise DependencySpecificationError("Missing requirement '{}' in 'pyproject.toml'.".format(reentry_requirement))
 
     click.secho('Pyproject.toml dependency specification is consistent.', fg='green')