chemql-python 1.2.0__py3-none-any.whl → 1.2.1__py3-none-any.whl

chemql/__init__.py

@@ -45,7 +45,7 @@ __all__ = [
     "__version__"
 ]
 
-__version__ = "1.2.0"
+__version__ = "1.2.1"
 
 # Persistent preprocessor/function state for the current ChemQL session.
 DEFINITIONS = {}
@@ -107,16 +107,18 @@ def _split_function_arguments(source):
     return args
 
 def _call_function(name, arguments):
-    """Call a ChemQL function; arguments are evaluated Python expressions."""
+    """Call a ChemQL function, including `let` assignments and block syntax."""
     if name not in FUNCTIONS:
         raise NameError(f"Unknown ChemQL function `{name}`")
+
     values = [evaluate_python(arg) for arg in arguments]
     definition = FUNCTIONS[name]
     saved_globals = python_globals.copy()
     saved_chemql_variables = CHEMQL_VARIABLES.copy()
     had_arguments = "arguments" in python_globals
     saved_arguments = python_globals.get("arguments")
-    python_globals["arguments"] = [name, *values]
+    # `arguments` contains only the supplied arguments, not the function name.
+    python_globals["arguments"] = list(values)
 
     def substitute_parameters(source):
         # Replace positional placeholders as tokens, so \1 does not corrupt \10.
@@ -127,6 +129,23 @@ def _call_function(name, arguments):
             source,
         )
 
+    def normalize_let_line(source):
+        """Translate `let name = expression` to a Python assignment block."""
+        match = re.fullmatch(r"\s*let\s+([A-Za-z_][A-Za-z0-9_]*)\s*=\s*(.*?)\s*", source)
+        if not match:
+            return source
+        variable, expression = match.groups()
+        expression = substitute_parameters(expression)
+        # In ChemQL function expressions, [i] means evaluate i, rather than
+        # create a Python list containing i. Keep this deliberately simple and
+        # avoid changing arbitrary Python list literals.
+        expression = re.sub(
+            r"\[\s*([A-Za-z_][A-Za-z0-9_]*(?:\.[A-Za-z_][A-Za-z0-9_]*)*)\s*\]",
+            r"(\1)",
+            expression,
+        )
+        return f"[{variable} = {expression}]"
+
     try:
         body = definition["body"]
         i = 0
@@ -149,6 +168,29 @@ def _call_function(name, arguments):
                 i += 1
                 continue
 
+            # Support ChemQL's [for ...], [if ...], and [while ...] blocks
+            # inside functions, using the same block executors as the REPL.
+            if is_python_block_header(line):
+                end = find_endblock(body, i + 1)
+                block_body = [
+                    normalize_let_line(substitute_parameters(source_line))
+                    for source_line in body[i + 1:end]
+                ]
+                code = line[1:-1].strip()
+                if code.startswith("for "):
+                    execute_for_block(line, block_body)
+                elif code.startswith("while "):
+                    execute_while_block(line, block_body)
+                elif code.startswith("if "):
+                    execute_if_block(line, block_body)
+                else:
+                    raise SyntaxError(f"Unsupported function block `{code}`")
+                i = end + 1
+                continue
+
+            if line == "[endblock]":
+                raise SyntaxError(f"Unexpected `[endblock]` in function `{name}`")
+
             if line.startswith("return"):
                 expression = line[len("return"):].strip()
                 if expression.startswith("[") and expression.endswith("]"):
@@ -156,7 +198,12 @@ def _call_function(name, arguments):
                 expression = substitute_parameters(expression)
                 return evaluate_python(expression) if expression else None
 
-            evaluate_python(substitute_parameters(line))
+            normalized = normalize_let_line(line)
+            if normalized != line:
+                # The wrapper is ChemQL syntax; pass the assignment itself to Python.
+                evaluate_python(normalized[1:-1])
+            else:
+                evaluate_python(substitute_parameters(line))
             i += 1
         return None
     finally:
@@ -2719,6 +2766,14 @@ def process_lines(lines):
                 print("No definitions.")
             i += 1
             continue
+        if stripped.casefold() == "macros":
+            if MACROS:
+                for name, value in MACROS.items():
+                    print(f"@{name} = {value}")
+            else:
+                print("No macros.")
+            i += 1
+            continue
 
         # Function definitions use `func NAME ... endfunc`.
         function_match = re.fullmatch(r"func\s+(" + _DEFINITION_NAME + r")", stripped, re.IGNORECASE)
@@ -3167,7 +3222,14 @@ def execute(arguments, query_text=None, positions=None):
 
     if arguments[0].lower() == "version":
         return __version__
-    
+    if arguments[0].lower() == "exit":
+        return sys.exit(0)
+    if arguments[0].lower() == "definitions":
+        return "\n".join([f"@{name} = {value}" for name, value in DEFINITIONS.items()]) if DEFINITIONS else "No definitions."
+        
+    if arguments[0].lower() == "macros":
+        return "\n".join([f"@{name} = {value}" for name, value in MACROS.items()]) if MACROS else "No macros."
+
     if arguments[0] == "conditions":
         if len(arguments) != 1:
             return "Usage: conditions"
@@ -3522,6 +3584,7 @@ class ChemqlLexer(Lexer):
         "findmol", "findre", "set", "add", "remove", "react",
         "balance", "conditions", "view", "help", "dump", "version",
         "return", "union", "intersection", "let", "unset", "variables",
+        "macros", "definitions", "arguments"
     }
 
     OPERATORS = {
@@ -3736,7 +3799,7 @@ class ChemqlCompleter(Completer):
         "findel", "findmol", "findre", "set", "add", "remove",
         "react", "balance", "conditions", "version", "help", "view",
         "dump", "let", "unset", "variables", "func", "define",
-        "import",
+        "import", "definitions", "macros",
     )
 
     QUERY_OPERATORS = [

{chemql_python-1.2.0.dist-info → chemql_python-1.2.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemql-python
-Version: 1.2.0
+Version: 1.2.1
 Summary: A chemistry-focused query language and REPL
 Author-email: Mohammad Rakibul Islam <rakibulofficial1017@gmail.com>
 Requires-Python: >=3.10

{chemql_python-1.2.0.dist-info → chemql_python-1.2.1.dist-info}/RECORD

@@ -1,4 +1,4 @@
-chemql/__init__.py,sha256=Y7pZXMQU_yj1pmCKAniTQXDuZqEjhxZkM_aa3rINFik,149710
+chemql/__init__.py,sha256=7YotC6BZV7ZRPQjQwFfmOmlbri9tdKPloQ40Lm_nRZg,152580
 chemql/__main__.py,sha256=3Q52s0hyuouhvSSqFEQFDr6mtJ-azkCwI2AD4c7f7A8,28
 chemql/data/BondEnergies.json,sha256=QZN3iWZrD8125jV41EG1GiRohBtP0CzAP_EDQTfaEKc,8269
 chemql/data/MoleculeBonds.json,sha256=Iw2shYxJScH_tI80IytBYoqVDSbgT7OSqPJUIgKZme4,84262
@@ -8,9 +8,9 @@ chemql/data/Reactions.json,sha256=BFpkKEWwLzG54ot96BVOWwU3btpimRJlOM57yGclGgc,15
 chemql/data/THIRD_PARTY_LICENSES/PeriodicTableJSON.txt,sha256=9wih5q8s58qR3vJEGpooa4ESyAGZHcmGvzwMMkMHNKk,322
 chemql/data/THIRD_PARTY_LICENSES/RHEA.txt,sha256=nXTeCP6vJBW5B_mtaVGFLr0w7vnjrSTBnv6_eOk3KKo,634
 chemql/html/periodic_table.html,sha256=ftVgXWjRO2AsTAGEekTrvgE5ZvcwRfoby9UWoixc9Y8,361560
-chemql_python-1.2.0.dist-info/licenses/LICENSE,sha256=o4ywHC0EwRy2zgIASiRD2sK3Vcsf7LBcTHjDvoJgRE0,1079
-chemql_python-1.2.0.dist-info/METADATA,sha256=lcINiZUWMHfiyPv8lxvp-uMHfIgPvCB5K2PMtCl9BcE,30529
-chemql_python-1.2.0.dist-info/WHEEL,sha256=YVMoNqKzERt-wjUZwJ33xBGAwnFl-4cqbYkTtWa4itE,91
-chemql_python-1.2.0.dist-info/entry_points.txt,sha256=j98ObVWR743an524z24AiWeRsppag-py5cc7l0D0HkI,39
-chemql_python-1.2.0.dist-info/top_level.txt,sha256=9UzHwnk_F6W19Q9nayaFgVyAELQXXwoYjeBgB6MWNr8,7
-chemql_python-1.2.0.dist-info/RECORD,,
+chemql_python-1.2.1.dist-info/licenses/LICENSE,sha256=o4ywHC0EwRy2zgIASiRD2sK3Vcsf7LBcTHjDvoJgRE0,1079
+chemql_python-1.2.1.dist-info/METADATA,sha256=iKKC3niSxAHMvcc0CxxgfeDw9EhQDx0RZXt7_kdbDck,30529
+chemql_python-1.2.1.dist-info/WHEEL,sha256=YVMoNqKzERt-wjUZwJ33xBGAwnFl-4cqbYkTtWa4itE,91
+chemql_python-1.2.1.dist-info/entry_points.txt,sha256=j98ObVWR743an524z24AiWeRsppag-py5cc7l0D0HkI,39
+chemql_python-1.2.1.dist-info/top_level.txt,sha256=9UzHwnk_F6W19Q9nayaFgVyAELQXXwoYjeBgB6MWNr8,7
+chemql_python-1.2.1.dist-info/RECORD,,