chemql-python 1.5.4__tar.gz → 1.5.6__tar.gz

{chemql_python-1.5.4 → chemql_python-1.5.6}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemql-python
-Version: 1.5.4
+Version: 1.5.6
 Summary: A chemistry-focused query language and REPL
 Author-email: Mohammad Rakibul Islam <rakibulofficial1017@gmail.com>
 Requires-Python: >=3.10
@@ -19,7 +19,7 @@ SQL-inspired syntax, inspect elements and molecules, look up reactions,
 balance equations, and combine chemistry queries with Python and shell
 commands.
 
--   **Version:** `1.5.4`
+-   **Version:** `1.5.6`
 -   **PyPI distribution:** `chemql-python`
 -   **Python import / CLI name:** `chemql`
 -   **Author:** Mohammad Rakibul Islam
@@ -170,10 +170,10 @@ default. Prefix a query with `r:` for a case-sensitive regular expression,
 literal text, or `li:` for case-insensitive literal text. Add `w` to match
 whole words, for example `lwi:cat`.
 
-Press `CTRL+T` to open a terminal inside the code editor to test your code. You can leave the terminal by pressing the Escape key
+Press `CTRL+T` to open a terminal inside the code editor to test your code. You can leave the terminal by pressing the Escape key or typing `exit` on Unix-like systems but on windows, you have to type in `exit` or if you have already typed in commands, you have to typed in commands, you have to type `exit` followed by pressing `Ctrl+D`
 
 Use `Ctrl+Up` and `Ctrl+Down` to scroll the viewport while keeping the cursor
-at the same screen position.
+at the same screen position. However on Unix-like systems `Ctrl+Up` and `Ctrl+Down` in the terminal mode resizes the editor to terminal emulator ratio
 
 ## Query language
 

{chemql_python-1.5.4 → chemql_python-1.5.6}/README.md

@@ -6,7 +6,7 @@ SQL-inspired syntax, inspect elements and molecules, look up reactions,
 balance equations, and combine chemistry queries with Python and shell
 commands.
 
--   **Version:** `1.5.4`
+-   **Version:** `1.5.6`
 -   **PyPI distribution:** `chemql-python`
 -   **Python import / CLI name:** `chemql`
 -   **Author:** Mohammad Rakibul Islam
@@ -157,10 +157,10 @@ default. Prefix a query with `r:` for a case-sensitive regular expression,
 literal text, or `li:` for case-insensitive literal text. Add `w` to match
 whole words, for example `lwi:cat`.
 
-Press `CTRL+T` to open a terminal inside the code editor to test your code. You can leave the terminal by pressing the Escape key
+Press `CTRL+T` to open a terminal inside the code editor to test your code. You can leave the terminal by pressing the Escape key or typing `exit` on Unix-like systems but on windows, you have to type in `exit` or if you have already typed in commands, you have to typed in commands, you have to type `exit` followed by pressing `Ctrl+D`
 
 Use `Ctrl+Up` and `Ctrl+Down` to scroll the viewport while keeping the cursor
-at the same screen position.
+at the same screen position. However on Unix-like systems `Ctrl+Up` and `Ctrl+Down` in the terminal mode resizes the editor to terminal emulator ratio
 
 ## Query language
 

{chemql_python-1.5.4 → chemql_python-1.5.6}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "chemql-python"
-version = "1.5.4"
+version = "1.5.6"
 authors = [
     { name = "Mohammad Rakibul Islam", email = "rakibulofficial1017@gmail.com" }
 ]

{chemql_python-1.5.4 → chemql_python-1.5.6}/src/chemql/__init__.py

@@ -64,7 +64,7 @@ __all__ = [
     "__version__"
 ]
 
-__version__ = "1.5.4"
+__version__ = "1.5.6"
 
 # Persistent preprocessor/function state for the current ChemQL session.
 DEFINITIONS = {}
@@ -5699,15 +5699,36 @@ def execute(arguments, query_text=None, positions=None):
     # These are syntactic sugar for normal search queries.
     if arguments[0] == "findel":
         if len(arguments) < 2:
-            return "Usage: findel <name-or-symbol>"
+            return "Usage: findel <name-or-symbol> [return <attribute> ...]"
 
         value = arguments[1]
         
         return_attributes = None
+        if "return" in arguments[2:]:
+            return_index = arguments.index("return", 2)
+            return_attributes = arguments[return_index + 1:]
 
-        return execute(
-            ["search", "elements", "name", "like", value, "or", "symbol", "like", value]
-        )
+            if not return_attributes:
+                return "Usage: findel <name-or-formula> return <attribute> ..."
+
+            for attribute in return_attributes:
+                if attribute not in elementKeys:
+                    return (f"There is no key `{attribute}`" if NO_ANSI else f"There is no key \033[1m{attribute}\033[22m")
+
+            if return_index != 2:
+                return "Usage: findel <name-or-formula> [return <attribute> ...]"
+
+        elif len(arguments) > 2:
+            return "Usage: findel <name-or-formula> [return <attribute> ...]"
+
+        if return_attributes is not None:
+            return execute(
+                ["search", "elements", "name", "like", value, "or", "symbol", "like", value, "return", *return_attributes]
+            )
+        else:
+            return execute(
+                ["search", "elements", "name", "like", value, "or", "symbol", "like", value]
+            )
 
     if arguments[0] == "findmol":
         if len(arguments) < 2:

{chemql_python-1.5.4 → chemql_python-1.5.6}/src/chemql/codecql.py

@@ -10,6 +10,8 @@ import shutil
 import subprocess
 import time
 
+VERSION = "0.0.6"
+
 
 def _write_system_clipboard(text):
     """Copy text to the host system clipboard when a clipboard command exists."""
@@ -203,8 +205,29 @@ DIM = "\x1b[2m"
 
 def load_color_styles():
     config_path = os.path.join(os.path.dirname(os.path.abspath(__file__)), "colors.json")
-    with open(config_path, encoding="utf-8") as config_file:
-        config = json.load(config_file)
+    try:
+        with open(config_path, encoding="utf-8") as config_file:
+            config = json.load(config_file)
+    except FileNotFoundError:
+        # Keep informational flags such as --version usable without the theme
+        # file. The editor still gets a readable built-in ANSI palette.
+        syntax_colors = {
+            "comment": 244, "string": 114, "number": 179,
+            "formula": 117, "operator": 213, "delimiter": 250,
+            "command": 81, "keyword": 141, "constant": 215,
+            "type": 150, "source": 110, "condition": 180,
+            "property": 116, "builtin": 222,
+        }
+        ui_colors = {"line_numbers": 244, "status_background": 24,
+                     "status_foreground": 255}
+        config = {
+            "syntax": {key: {"ansi256": value} for key, value in syntax_colors.items()},
+            "ui": {
+                "line_numbers": {"ansi256": ui_colors["line_numbers"]},
+                "status_background": {"ansi256": ui_colors["status_background"], "channel": "background"},
+                "status_foreground": {"ansi256": ui_colors["status_foreground"]},
+            },
+        }
     groups = {}
     for group_name in ("syntax", "ui"):
         colors = config.get(group_name)
@@ -605,8 +628,43 @@ class Editor:
         return False
 
     def _run_split_terminal(self):
+        """Open a shell in a manageable split pane where the platform allows it.
+
+        POSIX uses a PTY in the lower part of the current terminal. Ctrl+T or
+        Esc returns to the editor; Ctrl+Up/Down resizes the shell pane. Window
+        resize events are forwarded to the shell PTY. Windows Terminal owns
+        its split panes, so on Windows its pane is independently resizable and
+        closing the shell returns focus to the editor pane.
+        """
         if os.name == "nt":
-            subprocess.run(os.environ.get("COMSPEC", "cmd.exe"), check=False)
+            shell = os.environ.get("COMSPEC", "cmd.exe")
+            wt = shutil.which("wt.exe") or shutil.which("wt")
+
+            if wt and os.environ.get("WT_SESSION"):
+                try:
+                    subprocess.Popen([
+                        wt, "-w", "0", "split-pane", "-V",
+                        "--size", "0.35", "--title", "ChemQL Terminal",
+                        shell, "/K",
+                    ])
+                except OSError as error:
+                    self.message = f"Could not open Windows Terminal pane: {error}"
+                else:
+                    self.message = (
+                        "Terminal opened in a Windows Terminal pane; resize it with "
+                        "Alt+Shift+Plus/Minus or drag the divider. Exit the shell to close it."
+                    )
+                return
+
+            try:
+                subprocess.Popen(
+                    [shell],
+                    creationflags=getattr(subprocess, "CREATE_NEW_CONSOLE", 0),
+                )
+            except OSError as error:
+                self.message = f"Could not open terminal: {error}"
+            else:
+                self.message = "Terminal opened in a separate console window"
             return
 
         stdin_fd = sys.stdin.fileno()
@@ -616,15 +674,37 @@ class Editor:
             cols, rows = os.get_terminal_size(stdin_fd)
         except OSError:
             cols, rows = 80, 24
-        rows = max(rows, 4)
-        pane_height = min(max(4, rows // 3), rows - 2)
-        pane_top = rows - pane_height + 1
-        shell_rows = rows - pane_top + 1
+        rows, cols = max(rows, 6), max(cols, 20)
+        pane_height = min(max(4, rows // 3), rows - 3)
         master_fd = None
         child_pid = None
+        resize_pending = False
+        previous_winch_handler = None
+
+        def on_resize(_signum, _frame):
+            nonlocal resize_pending
+            resize_pending = True
 
         try:
-            self.message = "Terminal open: Esc or Ctrl+T returns"
+            previous_winch_handler = signal.getsignal(signal.SIGWINCH)
+            signal.signal(signal.SIGWINCH, on_resize)
+        except (AttributeError, ValueError):
+            previous_winch_handler = None
+
+        def dimensions():
+            try:
+                current_cols, current_rows = os.get_terminal_size(stdin_fd)
+            except OSError:
+                current_cols, current_rows = 80, 24
+            current_rows = max(current_rows, 6)
+            current_cols = max(current_cols, 20)
+            current_pane_height = min(max(4, pane_height), current_rows - 3)
+            current_top = current_rows - current_pane_height + 1
+            return current_cols, current_rows, current_pane_height, current_top
+
+        try:
+            self.message = "Terminal open · Ctrl+T/Esc returns · Ctrl+↑/↓ resizes pane"
+            cols, rows, pane_height, pane_top = dimensions()
             self.draw_screen(terminal_height=pane_height)
             for row in range(pane_top, rows + 1):
                 sys.stdout.write(f"\x1b[{row};1H\x1b[2K")
@@ -633,11 +713,10 @@ class Editor:
             child_pid, master_fd = pty.fork()
             if child_pid == 0:
                 fcntl.ioctl(
-                    sys.stdin.fileno(),
-                    termios.TIOCSWINSZ,
-                    struct.pack("HHHH", shell_rows, cols, 0, 0),
+                    sys.stdin.fileno(), termios.TIOCSWINSZ,
+                    struct.pack("HHHH", pane_height, cols, 0, 0),
                 )
-                shell = os.environ.get("SHELL") or "bash"
+                shell = os.environ.get("SHELL") or ("/bin/bash" if os.path.exists("/bin/bash") else "/bin/sh")
                 try:
                     os.execvp(shell, [shell, "-i"])
                 except OSError as error:
@@ -645,19 +724,40 @@ class Editor:
                     os._exit(127)
 
             fcntl.ioctl(
-                master_fd,
-                termios.TIOCSWINSZ,
-                struct.pack("HHHH", shell_rows, cols, 0, 0),
+                master_fd, termios.TIOCSWINSZ,
+                struct.pack("HHHH", pane_height, cols, 0, 0),
             )
             tty.setraw(stdin_fd)
             sys.stdout.write(f"\x1b[{pane_top};{rows}r\x1b[?6h\x1b[1;1H")
             sys.stdout.flush()
 
+            resize_keys = {
+                b"\x1b[1;5A": -1, b"\x1b[1;5B": 1,
+                b"\x1b[1;5;1A": -1, b"\x1b[1;5;1B": 1,
+            }
             while True:
                 try:
-                    ready, _, _ = select.select([stdin_fd, master_fd], [], [])
+                    ready, _, _ = select.select([stdin_fd, master_fd], [], [], 0.25)
                 except InterruptedError:
-                    continue
+                    ready = []
+
+                if resize_pending:
+                    resize_pending = False
+                    cols, rows, pane_height, pane_top = dimensions()
+                    fcntl.ioctl(
+                        master_fd, termios.TIOCSWINSZ,
+                        struct.pack("HHHH", pane_height, cols, 0, 0),
+                    )
+                    try:
+                        os.kill(child_pid, signal.SIGWINCH)
+                    except ProcessLookupError:
+                        pass
+                    sys.stdout.write("\x1b[r\x1b[H\x1b[2J")
+                    self.draw_screen(terminal_height=pane_height)
+                    for row in range(pane_top, rows + 1):
+                        sys.stdout.write(f"\x1b[{row};1H\x1b[2K")
+                    sys.stdout.write(f"\x1b[{pane_top};{rows}r\x1b[?6h")
+                    sys.stdout.flush()
 
                 if master_fd in ready:
                     try:
@@ -675,6 +775,32 @@ class Editor:
                     user_input = os.read(stdin_fd, 4096)
                     if not user_input:
                         break
+
+                    # Intercept pane controls without sending them to the shell.
+                    resized = False
+                    for sequence, delta in resize_keys.items():
+                        if user_input == sequence:
+                            pane_height = max(4, min(rows - 3, pane_height + delta))
+                            cols, rows, pane_height, pane_top = dimensions()
+                            fcntl.ioctl(
+                                master_fd, termios.TIOCSWINSZ,
+                                struct.pack("HHHH", pane_height, cols, 0, 0),
+                            )
+                            try:
+                                os.kill(child_pid, signal.SIGWINCH)
+                            except ProcessLookupError:
+                                pass
+                            sys.stdout.write("\x1b[r\x1b[H\x1b[2J")
+                            self.draw_screen(terminal_height=pane_height)
+                            for row in range(pane_top, rows + 1):
+                                sys.stdout.write(f"\x1b[{row};1H\x1b[2K")
+                            sys.stdout.write(f"\x1b[{pane_top};{rows}r\x1b[?6h")
+                            sys.stdout.flush()
+                            resized = True
+                            break
+                    if resized:
+                        continue
+
                     exit_positions = [
                         position for marker in (b"\x14", b"\x11")
                         if (position := user_input.find(marker)) >= 0
@@ -682,9 +808,7 @@ class Editor:
                     escape_position = user_input.find(b"\x1b")
                     if escape_position >= 0 and user_input[escape_position:] == b"\x1b":
                         try:
-                            escaped_input, _, _ = select.select(
-                                [stdin_fd], [], [], 0.05
-                            )
+                            escaped_input, _, _ = select.select([stdin_fd], [], [], 0.05)
                         except InterruptedError:
                             escaped_input = []
                         if escaped_input:
@@ -697,14 +821,25 @@ class Editor:
                             os.write(master_fd, user_input[:exit_position])
                         break
                     os.write(master_fd, user_input)
+        except OSError as error:
+            self.message = f"Terminal error: {error}"
         finally:
-            tty.tcsetattr(stdin_fd, termios.TCSADRAIN, old_settings)
-            sys.stdout.write(
-                "\x1b[?6l\x1b[r\x1b[?25h\x1b[?2004h\x1b[?1l\x1b[H\x1b[2J"
-            )
+            if previous_winch_handler is not None:
+                try:
+                    signal.signal(signal.SIGWINCH, previous_winch_handler)
+                except (AttributeError, ValueError):
+                    pass
+            try:
+                termios.tcsetattr(stdin_fd, termios.TCSADRAIN, old_settings)
+            except termios.error:
+                pass
+            sys.stdout.write("\x1b[?6l\x1b[r\x1b[?25h\x1b[?2004h\x1b[?1l\x1b[H\x1b[2J")
             sys.stdout.flush()
             if master_fd is not None:
-                os.close(master_fd)
+                try:
+                    os.close(master_fd)
+                except OSError:
+                    pass
             if child_pid is not None:
                 try:
                     waited_pid, _ = os.waitpid(child_pid, os.WNOHANG)
@@ -733,6 +868,8 @@ class Editor:
                             os.waitpid(child_pid, 0)
                         except ChildProcessError:
                             pass
+            if not self.message.startswith("Terminal error:"):
+                self.message = "Terminal closed · returned to editor"
 
     def _scroll_view(self, direction):
         try:
@@ -1080,10 +1217,12 @@ def main(argv: list[str] | None = None) -> None:
         prog="codecql",
         description="Open and edit a ChemQL source file.",
     )
-    parser.add_argument("file", help="ChemQL file to edit")
+    parser.add_argument("-V", "--version", action="version", version=f"codecql {VERSION}")
+    parser.add_argument("file", nargs="?", help="ChemQL file to edit")
     arguments = parser.parse_args(argv)
+    if not arguments.file:
+        parser.error("the following arguments are required: file")
     Editor(arguments.file).run()
 
-
 if __name__ == "__main__":
     main()

{chemql_python-1.5.4 → chemql_python-1.5.6}/src/chemql_python.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemql-python
-Version: 1.5.4
+Version: 1.5.6
 Summary: A chemistry-focused query language and REPL
 Author-email: Mohammad Rakibul Islam <rakibulofficial1017@gmail.com>
 Requires-Python: >=3.10
@@ -19,7 +19,7 @@ SQL-inspired syntax, inspect elements and molecules, look up reactions,
 balance equations, and combine chemistry queries with Python and shell
 commands.
 
--   **Version:** `1.5.4`
+-   **Version:** `1.5.6`
 -   **PyPI distribution:** `chemql-python`
 -   **Python import / CLI name:** `chemql`
 -   **Author:** Mohammad Rakibul Islam
@@ -170,10 +170,10 @@ default. Prefix a query with `r:` for a case-sensitive regular expression,
 literal text, or `li:` for case-insensitive literal text. Add `w` to match
 whole words, for example `lwi:cat`.
 
-Press `CTRL+T` to open a terminal inside the code editor to test your code. You can leave the terminal by pressing the Escape key
+Press `CTRL+T` to open a terminal inside the code editor to test your code. You can leave the terminal by pressing the Escape key or typing `exit` on Unix-like systems but on windows, you have to type in `exit` or if you have already typed in commands, you have to typed in commands, you have to type `exit` followed by pressing `Ctrl+D`
 
 Use `Ctrl+Up` and `Ctrl+Down` to scroll the viewport while keeping the cursor
-at the same screen position.
+at the same screen position. However on Unix-like systems `Ctrl+Up` and `Ctrl+Down` in the terminal mode resizes the editor to terminal emulator ratio
 
 ## Query language