Forbid whitespace in key-value pairs, allow whitespace to delimit sta…

…tes in StatefulSpecies

doc/stateful_species.rst

@@ -7,18 +7,19 @@ with one or more quantum states of labels, and can be represented by an instance
 
 A ``StatefulSpecies`` object can be instantiated by providing a string consisting of
 the formula (which can be parsed into a ``Formula`` object), followed by whitespace
-and a semicolon delimited sequence of strings that can be parsed by one of the
-``State`` classes described previously.
+and a whitespace-delimited sequence of strings that can be parsed by one of the
+``State`` classes described previously. For clarity, a semi-colon or comma can also be
+used as a delimiter between states.
 The state type is deduced from the format of the string.
 
 Examples:
 
 .. code-block:: pycon
 
     >>> from pyvalem.stateful_species import StatefulSpecies
-    >>> ss1 = StatefulSpecies('HCl v=2;J=0')
+    >>> ss1 = StatefulSpecies('HCl v=2 J=0')
     >>> ss2 = StatefulSpecies('NCO v2+3v1;J=10.5;a(2Σ-g)')
-    >>> ss3 = StatefulSpecies('Ar+ 1s2.2s2.2p5; 2P_3/2')
+    >>> ss3 = StatefulSpecies('Ar+ 1s2.2s2.2p5, 2P_3/2')
     >>> ss4 = StatefulSpecies('CrH 1sigma2.2sigma1.1pi4.3sigma1; 6SIGMA+')
 
 An HTML representation is accessible through the ``html`` attribute:

doc/states.rst

@@ -321,13 +321,12 @@ Examples:
 
 The ``KeyValuePair`` class represents an arbitrary quantum number or symmetry provided
 as a (key, value) pair. It is instantiated with a string of the form ``key=value``.
+Whitespace within a key-value pair is illegal.
 For example:
 
 .. code-block:: pycon
 
     >>> from pyvalem.states import KeyValuePair
     >>> kv1 = KeyValuePair('n=1')
-    >>> kv2 = KeyValuePair('C = 45a#')
-
-
-
+    >>> kv2 = KeyValuePair('|M|=2')
+    >>> kv3 = KeyValuePair('sym=anti')

setup.py

@@ -8,7 +8,7 @@
 
 setup(
     name="pyvalem",
-    version="2.5.3",
+    version="2.5.4",
     description="A package for managing simple chemical species and states",
     long_description=long_description,
     long_description_content_type="text/x-rst",

src/pyvalem/stateful_species.py

@@ -29,7 +29,8 @@ def __init__(self, s):
 
         i = s.index(" ")
         self.formula = Formula(s[:i])
-        self.states = state_parser(s[i + 1 :].split(";"))
+        s = s.replace(";", " ").replace(",", " ")
+        self.states = state_parser(s[i + 1 :].split())
 
         self._verify_states()
 

src/pyvalem/states/key_value_pair.py

@@ -31,9 +31,15 @@ def _parse_state(self, state_str):
         """
         Parse state_str into a KeyValuePair object.
 
-        Whitespace is tolerated in the input, i.e both 'key=value' and
-        'key = value' are parsed, but no spaces are inserted in the output.
+        Whitespace is not tolerated in the input, i.e only 'key=value' and not
+        'key = value' are allowed. No spaces are inserted in the output.
         """
+
+        if any(c.isspace() for c in state_str):
+            raise KeyValuePairError(
+                "No whitespace allowed in key-value pair: {}".format(state_str)
+            )
+
         try:
             key, value = state_str.split("=")
         except ValueError:

tests/test_key_value_pairs.py

@@ -15,13 +15,9 @@ def test_key_value_pair(self):
         self.assertEqual(str(kv1), "n=1")
         self.assertEqual(kv1.html, "n=1")
 
-        kv2 = KeyValuePair("C = 45a#")
-        self.assertEqual(kv2.key, "C")
-        self.assertEqual(kv2.value, "45a#")
-        self.assertEqual(str(kv2), "C=45a#")
-        self.assertEqual(kv2.html, "C=45a#")
-
-        self.assertRaises(KeyValuePairError, KeyValuePair, "*")
+        self.assertRaises(KeyValuePairError, KeyValuePair, "C = 3")
+        self.assertRaises(KeyValuePairError, KeyValuePair, "k= 3")
+        self.assertRaises(KeyValuePairError, KeyValuePair, "k =v")
 
     def test_key_value_pair_equality(self):
         kv1 = KeyValuePair("nd=1")
@@ -33,16 +29,6 @@ def test_key_value_pair_equality(self):
         self.assertNotEqual(kv1, kv3)
         self.assertNotEqual(kv2, kv4)
 
-    def test_key_value_pair_repr(self):
-        kv1 = KeyValuePair("n=2")
-        kv2 = KeyValuePair("n =2")
-        kv3 = KeyValuePair("n= 2")
-        kv4 = KeyValuePair("n = 2")
-        kv5 = KeyValuePair("n  = 2")
-        self.assertTrue(
-            repr(kv1) == repr(kv2) == repr(kv3) == repr(kv4) == repr(kv5) == "n=2"
-        )
-
     def test_html_escaping(self):
         kv1 = KeyValuePair('S="5<n<9"')
         self.assertEqual(repr(kv1), 'S="5<n<9"')

tests/test_stateful_species.py

@@ -16,11 +16,11 @@ def test_stateful_species_parsing(self):
         _ = StatefulSpecies("Ar *")
         _ = StatefulSpecies("CrH 1sigma2.2sigma1.1pi4.3sigma1; 6SIGMA+")
         _ = StatefulSpecies("H(35Cl) J=2")
-        _ = StatefulSpecies("OH X(2Π_1/2; J=2")
+        _ = StatefulSpecies("OH X(2Π_1/2, J=2")
 
-        _ = StatefulSpecies("HCl v=2;J=0")
+        _ = StatefulSpecies("HCl v=2 J=0")
         _ = StatefulSpecies("C2H3Cl")
-        _ = StatefulSpecies("C2H2 v2+v1;J=10;X(1SIGMA+u)")
+        _ = StatefulSpecies("C2H2 v2+v1 J=10;X(1SIGMA+u)")
         _ = StatefulSpecies("CO *")
 
         ss1 = StatefulSpecies("NCO v2+3v1;J=10.5;a(2Σ-g)")
@@ -55,10 +55,10 @@ def test_state_appears_at_most_once(self):
         self.assertRaises(StatefulSpeciesError, StatefulSpecies, "HCl v=0;v=1")
         self.assertRaises(StatefulSpeciesError, StatefulSpecies, "H 1s1;2s1")
         self.assertRaises(StatefulSpeciesError, StatefulSpecies, "H2 1sigma1;2sigma1")
-        self.assertRaises(StatefulSpeciesError, StatefulSpecies, "CO J=0;J=1")
+        self.assertRaises(StatefulSpeciesError, StatefulSpecies, "CO J=0; J=1")
         self.assertRaises(StatefulSpeciesError, StatefulSpecies, "CO X(1PIu);2Σ-")
         self.assertRaises(StatefulSpeciesError, StatefulSpecies, "Ar *;**")
-        self.assertRaises(StatefulSpeciesError, StatefulSpecies, "Ar 2S;2P_3/2")
+        self.assertRaises(StatefulSpeciesError, StatefulSpecies, "Ar 2S, 2P_3/2")
         # StatefulSpecies('CH3Cl J=2;Ka=1;Kc=2')
 
     def test_atomic_configuration_verification(self):