MoleditPy 2.8.0a2__tar.gz → 2.8.0a4__tar.gz

{moleditpy-2.8.0a2 → moleditpy-2.8.0a4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 2.8.0a2
+Version: 2.8.0a4
 Summary: A cross-platform, simple, and intuitive molecular structure editor built in Python. It allows 2D molecular drawing and 3D structure visualization. It supports exporting structure files for input to DFT calculation software.
 Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
 License:                     GNU GENERAL PUBLIC LICENSE
@@ -694,7 +694,8 @@ Requires-Python: <3.15,>=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: numpy
-Requires-Dist: pyqt6<6.11
+Requires-Dist: pyqt6<6.10; sys_platform == "darwin"
+Requires-Dist: pyqt6<6.11; sys_platform != "darwin"
 Requires-Dist: pyvista<0.48
 Requires-Dist: pyvistaqt<0.12
 Requires-Dist: rdkit<2025.10

{moleditpy-2.8.0a2 → moleditpy-2.8.0a4}/pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
 [project]
 name = "MoleditPy"
 
-version = "2.8.0a2"
+version = "2.8.0a4"
 
 license = {file = "LICENSE"}
 
@@ -34,7 +34,8 @@ classifiers = [
 
 dependencies = [
   "numpy",
-  "pyqt6 < 6.11",
+  "pyqt6 < 6.10; sys_platform == 'darwin'",
+  "pyqt6 < 6.11; sys_platform != 'darwin'",
   "pyvista < 0.48",
   "pyvistaqt < 0.12",
   "rdkit < 2025.10",

{moleditpy-2.8.0a2 → moleditpy-2.8.0a4}/src/MoleditPy.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 2.8.0a2
+Version: 2.8.0a4
 Summary: A cross-platform, simple, and intuitive molecular structure editor built in Python. It allows 2D molecular drawing and 3D structure visualization. It supports exporting structure files for input to DFT calculation software.
 Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
 License:                     GNU GENERAL PUBLIC LICENSE
@@ -694,7 +694,8 @@ Requires-Python: <3.15,>=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: numpy
-Requires-Dist: pyqt6<6.11
+Requires-Dist: pyqt6<6.10; sys_platform == "darwin"
+Requires-Dist: pyqt6<6.11; sys_platform != "darwin"
 Requires-Dist: pyvista<0.48
 Requires-Dist: pyvistaqt<0.12
 Requires-Dist: rdkit<2025.10

{moleditpy-2.8.0a2 → moleditpy-2.8.0a4}/src/MoleditPy.egg-info/requires.txt

@@ -1,6 +1,11 @@
 numpy
-pyqt6<6.11
 pyvista<0.48
 pyvistaqt<0.12
 rdkit<2025.10
 openbabel-wheel<3.2
+
+[:sys_platform != "darwin"]
+pyqt6<6.11
+
+[:sys_platform == "darwin"]
+pyqt6<6.10

{moleditpy-2.8.0a2 → moleditpy-2.8.0a4}/src/moleditpy/modules/calculation_worker.py

@@ -21,21 +21,40 @@ from rdkit import Chem
 from rdkit.Chem import AllChem, rdGeometry
 from rdkit.DistanceGeometry import DoTriangleSmoothing
 
-try:
+try: # pragma: no cover
     from . import OBABEL_AVAILABLE
-except Exception:
+except Exception: # pragma: no cover
     from modules import OBABEL_AVAILABLE
 # Only import pybel on demand — `moleditpy` itself doesn't expose `pybel`.
-if OBABEL_AVAILABLE:
+if OBABEL_AVAILABLE: # pragma: no cover
     try:
         import os
+        import glob
         import openbabel
         from openbabel import pybel
         
         # The python wheel often misses setting up the data directory.
-        # It typically places parameter files in openbabel/bin/data.
-        os.environ["BABEL_DATADIR"] = os.path.join(os.path.dirname(openbabel.__file__), "bin", "data")
-        os.environ["BABEL_LIBDIR"] = os.path.dirname(openbabel.__file__)
+        # Check multiple potential locations for BABEL_DATADIR.
+        ob_base = os.path.dirname(openbabel.__file__)
+        data_candidates = [
+            os.path.join(ob_base, "bin", "data"), # Typical for Windows wheel
+            os.path.join(ob_base, "share", "openbabel", "*") # Typical for macOS/Linux
+        ]
+        
+        found_datadir = None
+        for pattern in data_candidates:
+            matches = glob.glob(pattern)
+            for m in matches:
+                if os.path.isdir(m):
+                    found_datadir = m
+                    break
+            if found_datadir:
+                break
+        
+        if found_datadir:
+            os.environ["BABEL_DATADIR"] = found_datadir
+        
+        os.environ["BABEL_LIBDIR"] = ob_base
     except Exception:
         # If import fails here, disable OBABEL locally; avoid raising
         pybel = None
@@ -43,7 +62,7 @@ if OBABEL_AVAILABLE:
         print(
             "Warning: openbabel.pybel not available. Open Babel fallback and OBabel-based options will be disabled."
         )
-else:
+else: # pragma: no cover
     pybel = None
 
 
@@ -172,7 +191,7 @@ def _adjust_collision_avoidance(rd_mol, check_halted_cb, safe_status_cb):
         safe_status_cb("Collision avoidance completed.")
     except WorkerHaltError:
         raise
-    except Exception as e:
+    except Exception as e: # pragma: no cover
         import traceback
         traceback.print_exc()
         safe_status_cb(f"Collision avoidance warning: {e}")
@@ -276,11 +295,11 @@ class CalculationWorker(QObject):
     error = pyqtSignal(object)
     start_work = pyqtSignal(str, object)
 
-    def __init__(self, parent=None):
+    def __init__(self, parent=None): # pragma: no cover
         super().__init__(parent)
         try:
             self.start_work.connect(self.run_calculation)
-        except Exception:  # pragma: no cover
+        except Exception:
             import traceback
             traceback.print_exc()
 
@@ -308,7 +327,7 @@ class CalculationWorker(QObject):
                 return False
 
         # Safe-emission helpers: do nothing if this worker has been halted.
-        def _safe_status(msg):
+        def _safe_status(msg): # pragma: no cover
             try:
                 if _check_halted():
                     raise WorkerHaltError("Halted")
@@ -374,13 +393,13 @@ class CalculationWorker(QObject):
                 worker_id = None
 
             _warned_no_worker_id = False
-            if worker_id is None:
+            if worker_id is None: # pragma: no cover
                 try:
                     # best-effort, swallow any errors (signals may not be connected)
                     self.status_update.emit(
                         "Warning: worker started without 'worker_id'; will listen for global halt signals."
                     )
-                except Exception:  # pragma: no cover
+                except Exception:
                     import traceback
                     traceback.print_exc()
                 _warned_no_worker_id = True
@@ -486,8 +505,16 @@ class CalculationWorker(QObject):
                     method_key = "GHEMICAL"
 
                 if backend == "OBABEL":
+                    try:
+                        mol.SetProp("_pme_optimization_method", opt_method)
+                    except Exception:
+                        pass
                     opt_success = _iterative_optimize_obabel(mol, method_key, _check_halted, _safe_status)
                 else:
+                    try:
+                        mol.SetProp("_pme_optimization_method", opt_method)
+                    except Exception:
+                        pass
                     opt_success = _iterative_optimize(mol, method_key, _check_halted, _safe_status)
                 
                 if not opt_success:
@@ -1081,7 +1108,7 @@ class CalculationWorker(QObject):
                         conf_id = AllChem.EmbedMolecule(mol, basic_params)
                     else:
                         conf_id = -1
-                except Exception:  # pragma: no cover
+                except Exception: # pragma: no cover
                     import traceback
                     traceback.print_exc()
             """

{moleditpy-2.8.0a2 → moleditpy-2.8.0a4}/src/moleditpy/modules/constants.py

@@ -16,7 +16,7 @@ from PyQt6.QtGui import QColor, QFont
 from rdkit import Chem
 
 # Version
-VERSION = "2.8.0a2"
+VERSION = "2.8.0a4"
 
 ATOM_RADIUS = 18
 BOND_OFFSET = 3.5

{moleditpy-2.8.0a2 → moleditpy-2.8.0a4}/src/moleditpy/modules/main_window_compute.py

@@ -1119,7 +1119,10 @@ class MainWindowCompute(object):
             import traceback
             traceback.print_exc()
 
-        # self.statusBar().showMessage("3D conversion successful.")
+        if self.last_successful_optimization_method:
+            self.statusBar().showMessage(f"3D calculation ({self.last_successful_optimization_method}) successful.")
+        else:
+            self.statusBar().showMessage("3D calculation successful.")
         self.convert_button.setEnabled(True)
         # Restore button text/handlers in case they were changed to Halt
         try: