chemql-python 0.2.0__tar.gz → 0.2.1__tar.gz

{chemql_python-0.2.0/src/chemql_python.egg-info → chemql_python-0.2.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemql-python
-Version: 0.2.0
+Version: 0.2.1
 Summary: A chemistry-focused query language and REPL
 Requires-Python: >=3.10
 Description-Content-Type: text/markdown
@@ -163,18 +163,17 @@ add catalyst "Vanadium oxide"
 remove catalyst "Vanadium oxide"
 conditions
 react N2 3H2
-balance O2 + H2 -> H2O //reversible
-balance O2 + H2 <-> H2O //irreversible
+balance O2 + H2 -> H2O
+balance O2 + H2 <-> H2O
 ```
 
 Temperature accepts `C`, `F`, or `K`; pressure accepts `Pa`, `N/m^2`, `Nm^-2`, `bar`, or `atm`. The keywords `standard` and `room` are also accepted.
 
 `balance` accepts chemical formulas on each side, separated by `+`. It returns
 a `Reaction` with the smallest positive integer stoichiometric coefficients.
-The optional `//reversible` and `//irreversible` annotations set the returned
-reaction direction; without an annotation, `->` is irreversible and `<->` is
-reversible. The function API is
-`balance_stoichiometry(reactants, products, reversible=None)`.
+The arrow determines reaction direction: `->` is irreversible and `<->` is
+reversible. `//` begins a comment, as it does elsewhere in ChemQL. The function
+API is `balance_stoichiometry(reactants, products, reversible=None)`.
 
 ## Operators
 

{chemql_python-0.2.0 → chemql_python-0.2.1}/README.md

@@ -151,18 +151,17 @@ add catalyst "Vanadium oxide"
 remove catalyst "Vanadium oxide"
 conditions
 react N2 3H2
-balance O2 + H2 -> H2O //reversible
-balance O2 + H2 <-> H2O //irreversible
+balance O2 + H2 -> H2O
+balance O2 + H2 <-> H2O
 ```
 
 Temperature accepts `C`, `F`, or `K`; pressure accepts `Pa`, `N/m^2`, `Nm^-2`, `bar`, or `atm`. The keywords `standard` and `room` are also accepted.
 
 `balance` accepts chemical formulas on each side, separated by `+`. It returns
 a `Reaction` with the smallest positive integer stoichiometric coefficients.
-The optional `//reversible` and `//irreversible` annotations set the returned
-reaction direction; without an annotation, `->` is irreversible and `<->` is
-reversible. The function API is
-`balance_stoichiometry(reactants, products, reversible=None)`.
+The arrow determines reaction direction: `->` is irreversible and `<->` is
+reversible. `//` begins a comment, as it does elsewhere in ChemQL. The function
+API is `balance_stoichiometry(reactants, products, reversible=None)`.
 
 ## Operators
 

{chemql_python-0.2.0 → chemql_python-0.2.1}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "chemql-python"
-version = "0.2.0"
+version = "0.2.1"
 description = "A chemistry-focused query language and REPL"
 readme = "README.md"
 requires-python = ">=3.10"

{chemql_python-0.2.0 → chemql_python-0.2.1}/src/chemql/__init__.py

@@ -1075,23 +1075,16 @@ def balance_stoichiometry(reactants, products, reversible=None):
 
 
 def _execute_balance_command(text):
+    text = text.split("//", 1)[0].rstrip()
     match = re.fullmatch(
-        r"\s*balance\s+(.+?)\s*(<->|->)\s*(.+?)"
-        r"(?:\s*//\s*(reversible|irreversible)\s*)?",
+        r"\s*balance\s+(.+?)\s*(<->|->)\s*(.+?)\s*",
         text,
         re.IGNORECASE,
     )
     if not match:
-        raise ValueError(
-            "Usage: balance <reactants> ->|<-> <products> "
-            "[//reversible|//irreversible]"
-        )
-    reactants, arrow, products, direction = match.groups()
-    reversible = (
-        direction.lower() == "reversible"
-        if direction
-        else arrow == "<->"
-    )
+        raise ValueError("Usage: balance <reactants> ->|<-> <products>")
+    reactants, arrow, products = match.groups()
+    reversible = arrow == "<->"
     return balance_stoichiometry(reactants, products, reversible)
 
 
@@ -1723,13 +1716,6 @@ def find_endblock(lines, start):
     raise SyntaxError("Missing `[endblock]`")
 
 def remove_comments(line):
-    if re.fullmatch(
-        r"\s*balance\b.*//\s*(?:reversible|irreversible)\s*",
-        line,
-        re.IGNORECASE,
-    ):
-        return line
-
     in_quote = None
     escaped = False
 
@@ -2751,15 +2737,15 @@ HELP = """\033[1;36mChemql - Python Chemistry Query Language\033[0m
             set catalysts
               conditions
             react N2 3H2
-            balance O2 + H2 -> H2O //reversible
-            balance O2 + H2 <-> H2O //irreversible
+            balance O2 + H2 -> H2O
+            balance O2 + H2 <-> H2O
 
     Temperature accepts C, F, or K. Pressure accepts Pa, N/m^2, Nm^-2, or bar.
     `standard` means 0 C and 100000 Pa; `room` means 25 C and 101325 Pa.
           Unset values appear as `Not Set` in `conditions`.
     Reaction matching allows 5 K temperature and 5% pressure tolerance.
     `balance` returns a Reaction with the smallest positive integer coefficients.
-    Direction annotations override the arrow: `//reversible` or `//irreversible`.
+    The `->` arrow is irreversible; `<->` is reversible. `//` starts a comment.
 
 \033[1;33mRESULTS\033[0m
   \033[1mfirst\033[0m
@@ -3213,7 +3199,7 @@ def main():
         "-v",
         "--version",
         action="version",
-        version="0.2.0",
+        version="0.2.1",
     )
 
     args = parser.parse_args()

{chemql_python-0.2.0 → chemql_python-0.2.1/src/chemql_python.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemql-python
-Version: 0.2.0
+Version: 0.2.1
 Summary: A chemistry-focused query language and REPL
 Requires-Python: >=3.10
 Description-Content-Type: text/markdown
@@ -163,18 +163,17 @@ add catalyst "Vanadium oxide"
 remove catalyst "Vanadium oxide"
 conditions
 react N2 3H2
-balance O2 + H2 -> H2O //reversible
-balance O2 + H2 <-> H2O //irreversible
+balance O2 + H2 -> H2O
+balance O2 + H2 <-> H2O
 ```
 
 Temperature accepts `C`, `F`, or `K`; pressure accepts `Pa`, `N/m^2`, `Nm^-2`, `bar`, or `atm`. The keywords `standard` and `room` are also accepted.
 
 `balance` accepts chemical formulas on each side, separated by `+`. It returns
 a `Reaction` with the smallest positive integer stoichiometric coefficients.
-The optional `//reversible` and `//irreversible` annotations set the returned
-reaction direction; without an annotation, `->` is irreversible and `<->` is
-reversible. The function API is
-`balance_stoichiometry(reactants, products, reversible=None)`.
+The arrow determines reaction direction: `->` is irreversible and `<->` is
+reversible. `//` begins a comment, as it does elsewhere in ChemQL. The function
+API is `balance_stoichiometry(reactants, products, reversible=None)`.
 
 ## Operators
 

{chemql_python-0.2.0 → chemql_python-0.2.1}/tests/test_public_api.py

@@ -25,4 +25,4 @@ def test_cli_version_option_prints_version(monkeypatch, capsys, option):
         chemql.main()
 
     assert exception.value.code == 0
-    assert capsys.readouterr().out == "0.2.0\n"
+    assert capsys.readouterr().out == "0.2.1\n"

{chemql_python-0.2.0 → chemql_python-0.2.1}/tests/test_reactions.py

@@ -20,16 +20,16 @@ def test_balance_stoichiometry_returns_minimal_reaction_coefficients():
     ] == [3, 2, 1, 6]
 
 
-def test_balance_syntax_preserves_direction_annotation(capsys):
+def test_balance_syntax_infers_direction_from_arrow_and_honors_comments(capsys):
     chemql.process_lines(["balance O2 + H2 -> H2O //reversible"])
-    assert "1 O₂ + 2 H₂ ⇌ 2 H₂O" in capsys.readouterr().out
+    assert "1 O₂ + 2 H₂ → 2 H₂O" in capsys.readouterr().out
 
     reaction = chemql.execute_query_text(
         "balance O2 + H2 <-> H2O //irreversible"
     )
     assert isinstance(reaction, chemql.Reaction)
-    assert reaction.reversible is False
-    assert "1 O₂ + 2 H₂ → 2 H₂O" in str(reaction)
+    assert reaction.reversible is True
+    assert "1 O₂ + 2 H₂ ⇌ 2 H₂O" in str(reaction)
 
 
 def test_balance_stoichiometry_rejects_invalid_formula():