Tidy up some LaTeX output

README.rst

@@ -87,7 +87,7 @@ and its molar mass.
     'H<sub>2</sub><sup>18</sup>O'
 
     >>> print(Formula('H2(18O)').latex)
-    \mathrm{H}_{2}^{18}\mathrm{O}
+    \mathrm{H}_{2}{}^{18}\mathrm{O}
 
     >>> Formula('(235U)').mass
     235.04392819
@@ -137,7 +137,7 @@ As ``Formula``, also ``StatefulSpecies`` have ``html`` and ``latex`` attributes.
 .. code-block:: pycon
 
     >>> print(stateful_species.latex)
-    \mathrm{Ne}^{+} \; 1s^{2}2s^{2}2p^{5}; \; {}^{2}P_{1/2}
+    \mathrm{Ne}^{+} \; 1s^{2}2s^{2}2p^{5} \; {}^{2}\mathrm{P}_{1/2}
 
     >>> StatefulSpecies('(52Cr)(1H) 1sigma2.2sigma1.1delta2.1pi2; 6SIGMA+; v=0; J=2').html
     '<sup>52</sup>Cr<sup>1</sup>H 1σ<sup>2</sup>.2σ<sup>1</sup>.1δ<sup>2</sup>.1π<sup>2</sup> <sup>6</sup>Σ<sup>+</sup> v=0 J=2'

doc/introduction.rst

@@ -73,7 +73,7 @@ and its molar mass.
     'H<sub>2</sub><sup>18</sup>O'
 
     >>> print(Formula('H2(18O)').latex)
-    \mathrm{H}_{2}^{18}\mathrm{O}
+    \mathrm{H}_{2}{}^{18}\mathrm{O}
 
     >>> Formula('(235U)').mass
     235.04392819
@@ -123,7 +123,7 @@ As ``Formula``, also ``StatefulSpecies`` have ``html`` and ``latex`` attributes.
 .. code-block:: pycon
 
     >>> print(stateful_species.latex)
-    \mathrm{Ne}^{+} \; 1s^{2}2s^{2}2p^{5}; \; {}^{2}P_{1/2}
+    \mathrm{Ne}^{+} \; 1s^{2}2s^{2}2p^{5} \; {}^{2}\mathrm{P}_{1/2}
 
     >>> StatefulSpecies('(52Cr)(1H) 1sigma2.2sigma1.1delta2.1pi2; 6SIGMA+; v=0; J=2').html
     '<sup>52</sup>Cr<sup>1</sup>H 1σ<sup>2</sup>.2σ<sup>1</sup>.1δ<sup>2</sup>.1π<sup>2</sup> <sup>6</sup>Σ<sup>+</sup> v=0 J=2'

setup.py

@@ -8,7 +8,7 @@
 
 setup(
     name="pyvalem",
-    version="2.5.4",
+    version="2.5.5",
     description="A package for managing simple chemical species and states",
     long_description=long_description,
     long_description_content_type="text/x-rst",

src/pyvalem/formula.py

@@ -376,7 +376,7 @@ def _parse_formula(self, formula):
                     # number so symbol is the ParseResults ['z', 'Sy']:
                     mass_number, atom_symbol = (int(atom_symbol[0]), atom_symbol[1])
                     symbol_html = "<sup>%d</sup>%s" % (mass_number, atom_symbol)
-                    symbol_latex = r"^{{{0:d}}}\mathrm{{{1:s}}}".format(
+                    symbol_latex = r"{{}}^{{{0:d}}}\mathrm{{{1:s}}}".format(
                         mass_number, atom_symbol
                     )
                     atom_symbol = "%d%s" % (mass_number, atom_symbol)

src/pyvalem/stateful_species.py

@@ -3,7 +3,7 @@
 molecule), optionally with with one or more State objects associated with it.
 
 The Formula of the StatefulSpecies is separated from its States by whitespace;
-States are separated from each other by semicolons (;).
+States are separated from each other by semicolons (;) or whitespace.
 """
 from pyvalem.states.atomic_configuration import AtomicConfiguration
 from pyvalem.states.diatomic_molecular_configuration import (
@@ -147,5 +147,5 @@ def latex(self):
         if not self.states:
             return self.formula.latex
         return r"{} \; {}".format(
-            self.formula.latex, r"; \; ".join(s.latex for s in self.states)
+            self.formula.latex, r" \; ".join(s.latex for s in self.states)
         )

src/pyvalem/states/atomic_term_symbol.py

@@ -87,7 +87,7 @@ def html(self):
 
     @property
     def latex(self):
-        latex_chunks = ["{{}}^{{{}}}{}".format(self.Smult, self.Lletter)]
+        latex_chunks = ["{{}}^{{{}}}\mathrm{{{}}}".format(self.Smult, self.Lletter)]
         if self.parity:
             latex_chunks.append("^o")
         if self.J is not None:

tests/good_formulas.py

@@ -18,7 +18,7 @@
         "slug": "79Br",
         "rmm": 78.918337601,
         "natoms": 1,
-        "latex": r"^{79}\mathrm{Br}",
+        "latex": r"{}^{79}\mathrm{Br}",
     },
     "(2H)+": {
         "stoichiometric_formula": "(2H)+",

tests/test_atomic_term_symbols.py

@@ -19,21 +19,21 @@ def test_atomic_term_symbol(self):
 
         a0 = AtomicTermSymbol("1S_0")
         self.assertEqual(a0.html, "<sup>1</sup>S<sub>0</sub>")
-        self.assertEqual(a0.latex, "{}^{1}S_{0}")
+        self.assertEqual(a0.latex, r"{}^{1}\mathrm{S}_{0}")
         self.assertEqual(a0.S, 0)
         self.assertEqual(a0.L, 0)
         self.assertEqual(a0.J, 0)
 
         a1 = AtomicTermSymbol("4D")
         self.assertEqual(a1.html, "<sup>4</sup>D")
-        self.assertEqual(a1.latex, "{}^{4}D")
+        self.assertEqual(a1.latex, r"{}^{4}\mathrm{D}")
         self.assertEqual(a1.S, 1.5)
         self.assertEqual(a1.L, 2)
         self.assertIsNone(a1.J)
 
         a2 = AtomicTermSymbol("2Po_1/2")
         self.assertEqual(a2.html, "<sup>2</sup>P<sup>o</sup><sub>1/2</sub>")
-        self.assertEqual(a2.latex, "{}^{2}P^o_{1/2}")
+        self.assertEqual(a2.latex, r"{}^{2}\mathrm{P}^o_{1/2}")
         self.assertEqual(a2.parity, "o")
         self.assertEqual(a2.L, 1)
 

tests/test_formula.py

@@ -45,7 +45,7 @@ def test_html_latex_and_slug(self):
                 "(1H)(14N)(16O)3(18O)",
                 "<sup>14</sup>N<sup>1</sup>H<sup>16</sup>O<sub>2</sub>"
                 "<sup>18</sup>O<sup>16</sup>O",
-                r"^{14}\mathrm{N}^{1}\mathrm{H}^{16}\mathrm{O}_{2}^{18}\mathrm{O}^{16}"
+                r"{}^{14}\mathrm{N}{}^{1}\mathrm{H}{}^{16}\mathrm{O}_{2}{}^{18}\mathrm{O}{}^{16}"
                 r"\mathrm{O}",
                 "14N-1H-16O2-18O-16O",
             ),

tests/test_reaction.py

@@ -75,7 +75,7 @@ def test_reaction_parsing(self):
         self.assertEqual(
             r2.latex,
             r"\mathrm{C}\mathrm{O} \; v=1 + "
-            r"\mathrm{O}_{2} \; J=2; \; "
+            r"\mathrm{O}_{2} \; J=2 \; "
             r"X{}^{3}\Sigma^-_{g} \rightarrow "
             r"\mathrm{C}\mathrm{O}_{2} + \mathrm{O}",
         )