apply old parsing behavior to 0.8.x

.woodpecker.yaml

@@ -27,7 +27,7 @@ steps:
       - export CPATH=$SUNDBASE/include:$CPATH
       - export LIBRARY_PATH=$SUNDBASE/lib
       - export LD_LIBRARY_PATH=$SUNDBASE/lib
-      - python3 -m pip install --user --upgrade-strategy=eager --upgrade cython
+      - python3 -m pip install --cache-dir $CACHE_ROOT/pip_cache --user --upgrade-strategy=eager --upgrade cython
       - python3 -m pip install --cache-dir $CACHE_ROOT/pip_cache --user -e .[all]
       - python3 -c "import pycvodes; import pyodesys; import pygslodeiv2"  # debug this CI config
       - git fetch -tq

chempy/util/parsing.py

@@ -5,8 +5,9 @@
 from collections import defaultdict
 
 import re
+import warnings
 
-from .pyutil import memoize
+from .pyutil import memoize, ChemPyDeprecationWarning
 from .periodic import symbols
 
 parsing_library = "pyparsing"  # info used for selective testing.
@@ -95,7 +96,7 @@ def _get_formula_parser():
                  | '{' formula '}'
                  | '[' formula ']' ) count prime charge?
         formula :: term+
-        hydrate :: '.' count? formula
+        hydrate :: ( '.' | '·' | '*' ) count? formula
         state :: '(' ( 's' | 'l' | 'g' | 'aq' | 'cr' ) ')'
         compound :: count formula hydrate? state?
 
@@ -114,7 +115,7 @@ def _get_formula_parser():
                  | '{' formula '}'
                  | '[' formula ']' ) count prime charge?
         formula :: term+
-        hydrate :: '..' count? formula
+        hydrate :: ( '..' | '·' | '*' ) count? formula
         state :: '(' ( 's' | 'l' | 'g' | 'aq' | 'cr' ) ')'
         compound :: count formula hydrate? state?
     """
@@ -330,16 +331,16 @@ def _parse_stoich(stoich):
 _latex_mapping["epsilon-"] = "\\varepsilon-"
 _latex_mapping["omicron-"] = "o-"
 _latex_mapping["."] = "^\\bullet "
-_latex_infix_mapping = {"..": "\\cdot "}
+_latex_infix_mapping = {"·": "\\cdot "}
 
 _unicode_mapping = {k + "-": v + "-" for k, v in zip(_greek_letters, _greek_u)}
 _unicode_mapping["."] = "⋅"
-_unicode_infix_mapping = {"..": "·"}
+_unicode_infix_mapping = {"·": "·"}
 
 _html_mapping = {k + "-": "&" + k + ";-" for k in _greek_letters}
 _html_mapping["."] = "⋅"
 # _html_infix_mapping = _html_mapping
-_html_infix_mapping = {"..": "⋅"}
+_html_infix_mapping = {"·": "⋅"}
 
 
 def _get_leading_integer(s):
@@ -377,7 +378,7 @@ def formula_to_composition(
     True
     >>> formula_to_composition('.NHO-(aq)') == {0: -1, 1: 1, 7: 1, 8: 1}
     True
-    >>> formula_to_composition('Na2CO3..7H2O') == {11: 2, 6: 1, 8: 10, 1: 14}
+    >>> formula_to_composition('Na2CO3·7H2O'.format(s)) == {11: 2, 6: 1, 8: 10, 1: 14}
     True
 
     """
@@ -386,7 +387,7 @@ def formula_to_composition(
 
     stoich_tok, chg_tok = _formula_to_parts(formula, prefixes, suffixes)[:2]
     tot_comp = {}
-    parts = stoich_tok.split("..")
+    parts = stoich_tok.split("·")
 
     for idx, stoich in enumerate(parts):
         if idx == 0:
@@ -532,14 +533,23 @@ def _formula_to_format(
     suffixes=("(s)", "(l)", "(g)", "(aq)"),
 ):
     parts = _formula_to_parts(formula, prefixes.keys(), suffixes)
-    stoichs = parts[0].split("..")
+    parts0 = parts[0].replace("..", '·').replace('*', '·')
+    if '.' in parts0:
+        warnings.warn(
+            ("dot is ambiguous in chempy-0.8.x, prefer '*' or '' for complexes."
+             " Dot will be interpreted as floating point in chempy-0.9+"),
+            ChemPyDeprecationWarning
+        )
+        parts0 = parts0.replace('.', '·')
+    stoichs = parts0.split("·")
+
     string = ""
     for idx, stoich in enumerate(stoichs):
         if idx == 0:
             m = 1
         else:
             m, stoich = _get_leading_integer(stoich)
-            string += _subs("..", infixes)
+            string += _subs("·", infixes)
         if m != 1:
             string += str(m)
         string += re.sub(r"([0-9]+\.[0-9]+|[0-9]+)", lambda m: sub(m.group(1)), stoich)