Merge pull request from molshape/pytest

Update v1.0.0

Author: molshape

.github/workflows/python-app.yml

@@ -0,0 +1,37 @@
+# This workflow will install Python dependencies, run tests and lint with a single version of Python
+# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
+
+name: Python application
+
+on:
+  push:
+    branches: [ pytest ]
+  pull_request:
+    branches: [ pytest ]
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v2
+    - name: Set up Python 3.8
+      uses: actions/setup-python@v2
+      with:
+        python-version: 3.8
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install flake8 pytest
+        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
+        pip install casregnum
+    - name: Lint with flake8
+      run: |
+        # stop the build if there are Python syntax errors or undefined names
+        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
+        # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
+        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+    - name: Test with pytest
+      run: |
+        pytest

src/casregnum.py

@@ -3,7 +3,8 @@
 """
 Class for CAS Registry Numbers® (CAS RN®)
 allwos to manage, check and sort CAS Registry Numbers®
-see https://www.cas.org/support/documentation/chemical-substances/checkdig for a complete specification of the CAS Registry Numbers®
+see https://www.cas.org/support/documentation/chemical-substances/checkdig
+for a complete specification of the CAS Registry Numbers®
 and the calculation method to determine the check digit
 """
 
@@ -15,47 +16,48 @@ def __init__(self, cas_rn):
             self.cas_integer = cas_rn
             # convert integer into (formatted) CAS string
             self.cas_string = re.sub(
-                "^(\d{2,7})(\d{2})(\d{1})$", "\g<1>-\g<2>-\g<3>", str(cas_rn)
+                r"^(\d{2,7})(\d{2})(\d{1})$", r"\g<1>-\g<2>-\g<3>", str(cas_rn)
             )
         # case that cas_rn is a string
         elif isinstance(cas_rn, str):
             self.cas_string = cas_rn
         # case that cas_rn is neither an integer nor a string
         else:
             raise TypeError(
-                f"Invalid CAS Registry Number format '{cas_rn}' (expected an integer (<class 'int'>) or a string (<class 'str'>), but found {type(cas_rn)})"
+                f"Invalid CAS Registry Number format '{cas_rn}' (expected an integer (<class 'int'>) "
+                f"or a string (<class 'str'>), but found {type(cas_rn)})"
             )
         # extract check digit = last digit of the CAS number
         self.check_digit = int(str(cas_rn)[-1])
 
-    ### default string output for CAS Registry Numbers
+    # default string output for CAS Registry Numbers
     def __str__(self):
         return str(self.cas_string)
 
-    ### defines a string format for CAS Registry Numbers
+    # defines a string format for CAS Registry Numbers
     def __format__(self, format_spec):
         return f"{self.cas_string:{format_spec}}"
 
-    ### checks if two CAS Registry Numbers are equal
+    # checks if two CAS Registry Numbers are equal
     def __eq__(self, other):
         return True if self.cas_integer == other.cas_integer else False
 
-    ### checks if self.cas_integer < other.cas_integer
+    # checks if self.cas_integer < other.cas_integer
     def __lt__(self, other):
         return True if self.cas_integer < other.cas_integer else False
 
-    ### Returns CAS Registry Number
+    # Returns CAS Registry Number
     @property
     def cas_string(self):
         return self.__cas_string
 
-    ### Sets CAS Registry Number
-    ###    if the passed input value is a string, parse the string according to _____00-00-0
-    ###    if the passed input value is an integer, create the string arrocing to _____00-00-0
+    # Sets CAS Registry Number
+    #    if the passed input value is a string, parse the string according to _____00-00-0
+    #    if the passed input value is an integer, create the string arrocing to _____00-00-0
     @cas_string.setter
     def cas_string(self, cas_rn):
         # convert (formatted) CAS string into integer
-        if regex_cas := re.match("^(\d{2,7})\-(\d{2})-(\d{1})$", cas_rn):
+        if regex_cas := re.match(r"^(\d{2,7})\-(\d{2})-(\d{1})$", cas_rn):
             self.cas_integer = self.__cas_integer = int(
                 regex_cas.group(1) + regex_cas.group(2) + regex_cas.group(3)
             )
@@ -66,7 +68,7 @@ def cas_string(self, cas_rn):
             )
         self.__cas_string = cas_rn
 
-    ### Returns CAS Registry Number as an integer (without the hyphens)
+    # Returns CAS Registry Number as an integer (without the hyphens)
     @property
     def cas_integer(self):
         return self.__cas_integer
@@ -77,17 +79,17 @@ def cas_integer(self, cas_rn):
         # the officially lowest CAS number on record is 35-66-5 (as of June 2019)
         # (Source: https://twitter.com/CASChemistry/status/1144222698740092929)
         if cas_rn < 10004 or cas_rn > 9999999995:
-            raise TypeError(
+            raise ValueError(
                 f"Invalid CAS number '{cas_rn}' (must be an integer between 10004 and 9999999995)"
             )
         self.__cas_integer = cas_rn
 
-    ### Returns check digit of the CAS Registry Number
+    # Returns check digit of the CAS Registry Number
     @property
     def check_digit(self):
         return self.__check_digit
 
-    ### Sets the CAS Registry Number check digit
+    # Sets the CAS Registry Number check digit
     @check_digit.setter
     def check_digit(self, digit_to_test):
         # check if the check digit fits to the CAS Number
@@ -102,6 +104,7 @@ def check_digit(self, digit_to_test):
         # test (check sum mod 10) against check digit
         if check_sum % 10 != int(digit_to_test):
             raise ValueError(
-                f"Invalid CAS number '{self.cas_string}' (found check digit '{digit_to_test}', but expected '{check_sum % 10}')"
+                f"Invalid CAS number '{self.cas_string}' "
+                f"(found check digit '{digit_to_test}', but expected '{check_sum % 10}')"
             )
         self.__check_digit = int(digit_to_test)

test/test.py test/example.pytest/test.py renamed to test/example.py

@@ -5,8 +5,8 @@
 l_lacticacid = CAS(79_33_4)
 d_lacticacid = CAS(10326_41_7)
 octanes = [
-    CAS(111_65_9), CAS(592_27_8), CAS(589_81_1), CAS(589_53_7), CAS( 590_73_8), CAS(584_94_1),
-    CAS(589_43_5), CAS(592_13_2), CAS(563_16_6), CAS(583_48_2), CAS( 619_99_8), CAS(564_02_3),
+    CAS(111_65_9), CAS(592_27_8), CAS(589_81_1), CAS(589_53_7), CAS(590_73_8), CAS(584_94_1),
+    CAS(589_43_5), CAS(592_13_2), CAS(563_16_6), CAS(583_48_2), CAS(619_99_8), CAS(564_02_3),
     CAS(540_84_1), CAS(560_21_4), CAS(565_75_3), CAS(609_26_7), CAS(1067_08_9), CAS(594_82_1),
 ]
 
@@ -22,3 +22,16 @@
     print(f"{isomer:>9}", end=", ")
     if i % 6 == 0:
         print()
+
+
+# Output:
+#   str: 58-08-2
+#   int: 58082
+#   check digit: 2
+#   58-08-2 == 58-08-2: True
+#   58-08-2 > 58-08-2: False
+#   79-33-4 > 10326-41-7: False
+#   79-33-4 < 10326-41-7: True
+#    111-65-9,  540-84-1,  560-21-4,  563-16-6,  564-02-3,  565-75-3,
+#    583-48-2,  584-94-1,  589-43-5,  589-53-7,  589-81-1,  590-73-8,
+#    592-13-2,  592-27-8,  594-82-1,  609-26-7,  619-99-8, 1067-08-9,

test/test_functionality.py

@@ -0,0 +1,97 @@
+import pytest
+from casregnum import CAS
+
+
+@pytest.fixture
+def octanes():
+    return [
+        CAS(111_65_9), CAS(592_27_8), CAS(589_81_1), CAS(589_53_7), CAS(590_73_8), CAS(584_94_1),
+        CAS(589_43_5), CAS(592_13_2), CAS(563_16_6), CAS(583_48_2), CAS(619_99_8), CAS(564_02_3),
+        CAS(540_84_1), CAS(560_21_4), CAS(565_75_3), CAS(609_26_7), CAS(1067_08_9), CAS(594_82_1),
+    ]
+
+
+@pytest.fixture
+def octanes_sorted():
+    return [
+        CAS(111_65_9), CAS(540_84_1), CAS(560_21_4), CAS(563_16_6), CAS(564_02_3), CAS(565_75_3),
+        CAS(583_48_2), CAS(584_94_1), CAS(589_43_5), CAS(589_53_7), CAS(589_81_1), CAS(590_73_8),
+        CAS(592_13_2), CAS(592_27_8), CAS(594_82_1), CAS(609_26_7), CAS(619_99_8), CAS(1067_08_9),
+    ]
+
+
+# pytest fixtures
+
+
+@pytest.fixture
+def caffeine():
+    return CAS(58_08_2)
+
+
+@pytest.fixture
+def theine():
+    return CAS("58-08-2")
+
+
+@pytest.fixture
+def l_lacticacid():
+    return CAS(79_33_4)
+
+
+@pytest.fixture
+def d_lacticacid():
+    return CAS("10326-41-7")
+
+
+# Tests for functionality
+
+
+def test_cas_check_digit(caffeine):
+    assert caffeine.check_digit == 2
+
+
+def test_cas_check_digit_print(caffeine):
+    assert caffeine.check_digit
+
+
+def test_cas_check_digit(caffeine):
+    assert str(caffeine) == "58-08-2"
+
+
+def test_cas_equal(caffeine, theine):
+    assert caffeine == theine
+
+
+def test_cas_lesser_than(l_lacticacid, d_lacticacid):
+    assert l_lacticacid < d_lacticacid
+
+
+def test_cas_format_string(caffeine):
+    assert f"{caffeine:0>12}"
+
+
+def test_for_sorting(octanes, octanes_sorted):
+    assert sorted(octanes) == octanes_sorted
+
+
+# Tests for error handling
+
+
+@pytest.mark.xfail(raises=TypeError)
+def test_cas_invalid_input():
+    CAS(6417.5)
+
+
+@pytest.mark.xfail(raises=ValueError)
+def test_cas_format_unreadable():
+    CAS("64 - 17 - 5")
+
+
+@pytest.mark.xfail(raises=ValueError)
+def test_cas_range_error():
+    CAS(100)
+
+
+@pytest.mark.xfail(raises=ValueError)
+def test_cas_check_digit_error():
+    CAS("64-17-6")