chemql-python 1.2.5__py3-none-any.whl → 1.2.6__py3-none-any.whl

chemql/__init__.py

@@ -47,7 +47,7 @@ __all__ = [
     "__version__"
 ]
 
-__version__ = "1.2.5"
+__version__ = "1.2.6"
 
 # Persistent preprocessor/function state for the current ChemQL session.
 DEFINITIONS = {}
@@ -222,11 +222,19 @@ def _call_function(name, arguments):
 
                 code = line[1:-1].strip()
 
+                # Function parameters must also be substituted in block
+                # headers, e.g. [for i in range(2, \1 + 1)].
+                resolved_header = (
+                    "["
+                    + _expand_definitions(substitute_parameters(code))
+                    + "]"
+                )
+
                 if code.startswith("for "):
-                    execute_for_block(line, block_body)
+                    execute_for_block(resolved_header, block_body)
 
                 elif code.startswith("while "):
-                    execute_while_block(line, block_body)
+                    execute_while_block(resolved_header, block_body)
 
                 elif code.startswith("if "):
                     # Expand parameters and definitions before evaluating.

{chemql_python-1.2.5.dist-info → chemql_python-1.2.6.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemql-python
-Version: 1.2.5
+Version: 1.2.6
 Summary: A chemistry-focused query language and REPL
 Author-email: Mohammad Rakibul Islam <rakibulofficial1017@gmail.com>
 Requires-Python: >=3.10
@@ -17,15 +17,15 @@ Dynamic: license-file
 shell commands in one interactive environment.**
 
 ChemQL is a command-line chemistry query language for exploring chemical
-elements, molecules, and reactions. Version 1.2.4 combines database-style
+elements, molecules, and reactions. Version 1.2.6 combines database-style
 chemistry queries, reaction tools, Python interoperability, reusable functions
 and macros, and a persistent shell in one scriptable environment. It combines a small SQL-inspired
 query syntax with a persistent Python environment, reaction utilities,
 optional external molecule lookup, and tools for running repeatable
 scripts.
 
-> **Version covered by this README:** 1.2.4\
-> The examples below describe the ChemQL 1.2.4 source. Dataset
+> **Version covered by this README:** 1.2.6\
+> The examples below describe the ChemQL 1.2.6 source. Dataset
 > contents and external-service availability can affect individual
 > lookup results.
 
@@ -538,7 +538,7 @@ queried or inspected from Python.
 
 ## Preprocessor, functions, and macros
 
-ChemQL 1.2.5 adds three ways to reuse values and logic. These declarations
+ChemQL 1.2.6 adds three ways to reuse values and logic. These declarations
 are processed in source order: definitions affect later lines, not earlier
 ones. They persist during the current ChemQL process/session; they are not
 saved automatically between separate launches.
@@ -833,7 +833,7 @@ redirect a file into the command.
 ``` bash
 chemql --version
 chemql --upgrade
-chemql --upgrade 1.2.4
+chemql --upgrade 1.2.6
 ```
 
 `--upgrade` installs the latest published `chemql-python` release; supplying a

{chemql_python-1.2.5.dist-info → chemql_python-1.2.6.dist-info}/RECORD

@@ -1,4 +1,4 @@
-chemql/__init__.py,sha256=WmZWHZgR-ZnVebISvUxSNyfjDVXbo8v8LeMDYwYZlFk,167015
+chemql/__init__.py,sha256=6bmYNdAj5SEZzsrKVtmVUqn5PB-XSIT4bkMmj4BjY_0,167346
 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-1.2.5.dist-info/licenses/LICENSE,sha256=o4ywHC0EwRy2zgIASiRD2sK3Vcsf7LBcTHjDvoJgRE0,1079
-chemql_python-1.2.5.dist-info/METADATA,sha256=mYrZXpJiCjQDgFiBY2Ili4aCwlK-E-h0jBZFRjxbXoM,30529
-chemql_python-1.2.5.dist-info/WHEEL,sha256=YVMoNqKzERt-wjUZwJ33xBGAwnFl-4cqbYkTtWa4itE,91
-chemql_python-1.2.5.dist-info/entry_points.txt,sha256=j98ObVWR743an524z24AiWeRsppag-py5cc7l0D0HkI,39
-chemql_python-1.2.5.dist-info/top_level.txt,sha256=9UzHwnk_F6W19Q9nayaFgVyAELQXXwoYjeBgB6MWNr8,7
-chemql_python-1.2.5.dist-info/RECORD,,
+chemql_python-1.2.6.dist-info/licenses/LICENSE,sha256=o4ywHC0EwRy2zgIASiRD2sK3Vcsf7LBcTHjDvoJgRE0,1079
+chemql_python-1.2.6.dist-info/METADATA,sha256=KENM4stpgADfHjbgSEBkNZLSI4a6AWOAylgUnl4wMAw,30529
+chemql_python-1.2.6.dist-info/WHEEL,sha256=YVMoNqKzERt-wjUZwJ33xBGAwnFl-4cqbYkTtWa4itE,91
+chemql_python-1.2.6.dist-info/entry_points.txt,sha256=j98ObVWR743an524z24AiWeRsppag-py5cc7l0D0HkI,39
+chemql_python-1.2.6.dist-info/top_level.txt,sha256=9UzHwnk_F6W19Q9nayaFgVyAELQXXwoYjeBgB6MWNr8,7
+chemql_python-1.2.6.dist-info/RECORD,,