enforce more checks

.circleci/config.yml

@@ -1,15 +1,15 @@
 version: 2.1
 
 
-shared: &shared
+analysis: &analysis
     steps:
       - checkout
       - run:
           name: Install chemcoord
-          command: pip3 install --editable .
+          command: pip3 install .
       - run:
           name: Install infrastructure
-          command: pip3 install pytest pytest-cov mypy ruff
+          command: pip3 install -r tests/static_analysis_requirements.txt
       - run:
           name: Check trailing whitespace
           command: git diff-tree --check $(git hash-object -t tree /dev/null)  HEAD -- '(exclude)docs/make.bat'
@@ -18,7 +18,21 @@ shared: &shared
           command: ruff format --diff
       - run:
           name: Ruff check
-          command: ruff check . || true
+          command: ruff check
+      - run:
+          name: Type checking
+          command: mypy src/ tests/
+
+
+run_tests: &run_tests
+    steps:
+      - checkout
+      - run:
+          name: Install chemcoord
+          command: pip3 install .
+      - run:
+          name: Install infrastructure
+          command: pip3 install pytest pytest-cov
       - run:
           name: Running tests
           command: python3 -m pytest -Werror --cov=./src/chemcoord tests/
@@ -32,26 +46,44 @@ workflows:
     jobs:
       - py39
       - py310
+      - py310_analysis
       - py311
+      - py311_analysis
       - py312
+      - py313
 
 jobs:
   py39:
-    <<: *shared
+    <<: *run_tests
     docker:
       - image: cimg/python:3.9
 
   py310:
-    <<: *shared
+    <<: *run_tests
+    docker:
+      - image: cimg/python:3.10
+
+  py310_analysis:
+    <<: *analysis
     docker:
       - image: cimg/python:3.10
 
   py311:
-    <<: *shared
+    <<: *run_tests
+    docker:
+      - image: cimg/python:3.11
+
+  py311_analysis:
+    <<: *analysis
     docker:
       - image: cimg/python:3.11
 
   py312:
-    <<: *shared
+    <<: *run_tests
+    docker:
+      - image: cimg/python:3.12
+
+  py313:
+    <<: *run_tests
     docker:
       - image: cimg/python:3.12

README.rst

@@ -65,7 +65,7 @@ Features
 Installation guide
 ------------------
 
-A working python 3 installation is required (3.9 <= version <= 3.12 are tested).
+A working python 3 installation is required (3.9 <= version <= 3.13 are tested).
 
 It is highly recommended to use this module in combination with
 `Ipython <http://ipython.org/>`__ and `jupyter <http://jupyter.org/>`__.

docs/source/installation.rst

@@ -1,6 +1,6 @@
 Installation guide
 ==================
-A working python 3 installation is required (3.9 <= version <= 3.12 are tested).
+A working python 3 installation is required (3.9 <= version <= 3.13 are tested).
 
 It is highly recommended to use this module in combination with
 `Ipython <http://ipython.org/>`_ and `jupyter <http://jupyter.org/>`_.

mypy.ini

@@ -10,6 +10,10 @@
     disallow_untyped_defs = False
     check_untyped_defs = False
 
+[mypy-setup]
+    disallow_untyped_defs = False
+    check_untyped_defs = False
+
 [mypy-tests.*]
     disallow_untyped_defs = False
     check_untyped_defs = False
@@ -20,6 +24,9 @@
 [mypy-numba.*]
     ignore_missing_imports = True
 
+[mypy-ConfigParser.*]
+    ignore_missing_imports = True
+
 [mypy-setuptools.*]
     ignore_missing_imports = True
 
@@ -33,4 +40,7 @@
     ignore_missing_imports = True
 
 [mypy-chemcoord.*]
+    ignore_missing_imports = True
+
+[mypy-ruamel.*]
     ignore_missing_imports = True

setup.py

@@ -74,7 +74,7 @@ def setup_package():
         packages=find_packages("src"),
         package_dir={"": "src"},
         install_requires=INSTALL_REQUIRES,
-        python_requires=">=3.9,<3.13",
+        python_requires=">=3.8,<3.14",
     )
 
 

src/chemcoord/configuration.py

@@ -1,9 +1,5 @@
 # -*- coding: utf-8 -*-
-try:
-    import configparser
-except ImportError:
-    # Due to PY27 compatibility
-    import ConfigParser as configparser
+import configparser
 import os
 from warnings import warn
 

tests/static_analysis_requirements.txt

@@ -0,0 +1,10 @@
+# the additional (!) requirements for performing tests and static analysis of the code
+# the dependencies of `chemcoord` itself are given in the setup.py
+ruff
+pylint
+mypy
+pytest
+pytest-cov
+types-simplejson
+pandas-stubs
+ase-stubs