moleditpy 2.8.0a2__tar.gz → 2.8.0a3__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (66) hide show
  1. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/PKG-INFO +1 -1
  2. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/pyproject.toml +1 -1
  3. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/MoleditPy.egg-info/PKG-INFO +1 -1
  4. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/calculation_worker.py +8 -0
  5. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/constants.py +1 -1
  6. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_compute.py +4 -1
  7. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/LICENSE +0 -0
  8. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/README.md +0 -0
  9. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/setup.cfg +0 -0
  10. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/MoleditPy.egg-info/SOURCES.txt +0 -0
  11. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/MoleditPy.egg-info/dependency_links.txt +0 -0
  12. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/MoleditPy.egg-info/entry_points.txt +0 -0
  13. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/MoleditPy.egg-info/requires.txt +0 -0
  14. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/MoleditPy.egg-info/top_level.txt +0 -0
  15. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/__init__.py +0 -0
  16. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/__main__.py +0 -0
  17. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/assets/file_icon.ico +0 -0
  18. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/assets/icon.icns +0 -0
  19. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/assets/icon.ico +0 -0
  20. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/assets/icon.png +0 -0
  21. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/main.py +0 -0
  22. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/__init__.py +0 -0
  23. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/about_dialog.py +0 -0
  24. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/align_plane_dialog.py +0 -0
  25. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/alignment_dialog.py +0 -0
  26. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/analysis_window.py +0 -0
  27. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/angle_dialog.py +0 -0
  28. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/atom_item.py +0 -0
  29. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/bond_item.py +0 -0
  30. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/bond_length_dialog.py +0 -0
  31. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/color_settings_dialog.py +0 -0
  32. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/constrained_optimization_dialog.py +0 -0
  33. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/custom_interactor_style.py +0 -0
  34. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/custom_qt_interactor.py +0 -0
  35. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/dialog3_d_picking_mixin.py +0 -0
  36. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/dihedral_dialog.py +0 -0
  37. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window.py +0 -0
  38. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_app_state.py +0 -0
  39. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_dialog_manager.py +0 -0
  40. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_edit_3d.py +0 -0
  41. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_edit_actions.py +0 -0
  42. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_export.py +0 -0
  43. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_main_init.py +0 -0
  44. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_molecular_parsers.py +0 -0
  45. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_project_io.py +0 -0
  46. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_string_importers.py +0 -0
  47. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_ui_manager.py +0 -0
  48. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_view_3d.py +0 -0
  49. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_view_loaders.py +0 -0
  50. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/mirror_dialog.py +0 -0
  51. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/mol_geometry.py +0 -0
  52. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/molecular_data.py +0 -0
  53. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/molecule_scene.py +0 -0
  54. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/move_group_dialog.py +0 -0
  55. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/periodic_table_dialog.py +0 -0
  56. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/planarize_dialog.py +0 -0
  57. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/plugin_interface.py +0 -0
  58. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/plugin_manager.py +0 -0
  59. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/plugin_manager_window.py +0 -0
  60. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/settings_dialog.py +0 -0
  61. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/sip_isdeleted_safe.py +0 -0
  62. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/template_preview_item.py +0 -0
  63. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/template_preview_view.py +0 -0
  64. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/translation_dialog.py +0 -0
  65. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/user_template_dialog.py +0 -0
  66. {moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/zoomable_view.py +0 -0
{moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.4
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  Name: MoleditPy
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- Version: 2.8.0a2
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+ Version: 2.8.0a3
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  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.
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  Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
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  License: GNU GENERAL PUBLIC LICENSE
{moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/pyproject.toml RENAMED
@@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
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  [project]
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  name = "MoleditPy"
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7
 
8
- version = "2.8.0a2"
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+ version = "2.8.0a3"
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  license = {file = "LICENSE"}
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{moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/MoleditPy.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: MoleditPy
3
- Version: 2.8.0a2
3
+ Version: 2.8.0a3
4
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  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.
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  Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
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  License: GNU GENERAL PUBLIC LICENSE
{moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/calculation_worker.py RENAMED
@@ -486,8 +486,16 @@ class CalculationWorker(QObject):
486
486
  method_key = "GHEMICAL"
487
487
 
488
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  if backend == "OBABEL":
489
+ try:
490
+ mol.SetProp("_pme_optimization_method", opt_method)
491
+ except Exception:
492
+ pass
489
493
  opt_success = _iterative_optimize_obabel(mol, method_key, _check_halted, _safe_status)
490
494
  else:
495
+ try:
496
+ mol.SetProp("_pme_optimization_method", opt_method)
497
+ except Exception:
498
+ pass
491
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  opt_success = _iterative_optimize(mol, method_key, _check_halted, _safe_status)
492
500
 
493
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  if not opt_success:
{moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/constants.py RENAMED
@@ -16,7 +16,7 @@ from PyQt6.QtGui import QColor, QFont
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  from rdkit import Chem
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  # Version
19
- VERSION = "2.8.0a2"
19
+ VERSION = "2.8.0a3"
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  ATOM_RADIUS = 18
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  BOND_OFFSET = 3.5
{moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/src/moleditpy/modules/main_window_compute.py RENAMED
@@ -1119,7 +1119,10 @@ class MainWindowCompute(object):
1119
1119
  import traceback
1120
1120
  traceback.print_exc()
1121
1121
 
1122
- # self.statusBar().showMessage("3D conversion successful.")
1122
+ if self.last_successful_optimization_method:
1123
+ self.statusBar().showMessage(f"3D calculation ({self.last_successful_optimization_method}) successful.")
1124
+ else:
1125
+ self.statusBar().showMessage("3D calculation successful.")
1123
1126
  self.convert_button.setEnabled(True)
1124
1127
  # Restore button text/handlers in case they were changed to Halt
1125
1128
  try:
{moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/LICENSE RENAMED
File without changes
{moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/README.md RENAMED
File without changes
{moleditpy-2.8.0a2 → moleditpy-2.8.0a3}/setup.cfg RENAMED
File without changes