finalcif 151__tar.gz → 153__tar.gz

{finalcif-151 → finalcif-153}/.gitignore

@@ -225,3 +225,4 @@ tests/examples/multi-multitable.docx
 tests/examples/report_multi-finalcif.docx
 tests/examples/work/cu_BruecknerJK_153F40_0m.lxt
 finalcif_keys_order.cif
+!/.python-version

finalcif-153/.python-version

@@ -0,0 +1 @@
+cpython@3.12

{finalcif-151 → finalcif-153}/Finalcif_installer_win.spec

@@ -2,6 +2,7 @@
 
 import sys
 from os import path
+#pyinstaller myapp.py --noconfirm --onedir --hidden-import PySide6.QtWebEngineWidgets --exclude-module PySide6.QtMultimedia
 
 block_cipher = None
 site_packages = next(p for p in sys.path if 'site-packages' in p)

{finalcif-151 → finalcif-153}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: finalcif
-Version: 151
+Version: 153
 Summary: CIF file editor
 Project-URL: Homepage, https://dkratzert.de/finalcif.html
 Project-URL: Bug Tracker, https://github.com/dkratzert/FinalCif/issues
@@ -14,17 +14,20 @@ Classifier: Topic :: Scientific/Engineering :: Chemistry
 Requires-Python: >=3.10
 Requires-Dist: certifi
 Requires-Dist: chardet
+Requires-Dist: charset-normalizer
 Requires-Dist: crossrefapi
 Requires-Dist: docxtpl
-Requires-Dist: gemmi<0.7.0
-Requires-Dist: hatchling>=1.27.0
+Requires-Dist: gemmi
+Requires-Dist: hatchling
 Requires-Dist: html2text
 Requires-Dist: lxml
 Requires-Dist: numpy
+Requires-Dist: packaging
 Requires-Dist: pefile
 Requires-Dist: pybind11
 Requires-Dist: pyenchant
-Requires-Dist: pyside6<6.9
+Requires-Dist: pyside6
+Requires-Dist: pyside6-addons
 Requires-Dist: python-docx
 Requires-Dist: qtawesome
 Requires-Dist: qtpy

finalcif-153/finalcif/__init__.py

@@ -0,0 +1,2 @@
+
+VERSION = 153

{finalcif-151 → finalcif-153}/finalcif/appwindow.py

@@ -14,12 +14,16 @@ from datetime import datetime
 from math import sin, radians
 from pathlib import Path, WindowsPath
 
-import gemmi.cif
+import gemmi
+
+if hasattr(gemmi, 'set_leak_warnings'):
+    gemmi.set_leak_warnings(False)
+
 import requests
-from PySide6 import QtCore, QtGui, QtWebEngineWidgets, QtWidgets
-from PySide6.QtCore import Qt, QEvent
-from PySide6.QtWidgets import (QMainWindow, QCheckBox, QListWidgetItem, QApplication,
-                               QPlainTextEdit, QFileDialog, QMessageBox, QScrollBar)
+from qtpy import QtCore, QtGui, QtWebEngineWidgets, QtWidgets, compat
+from qtpy.QtCore import Qt, QEvent
+from qtpy.QtWidgets import (QMainWindow, QCheckBox, QListWidgetItem, QApplication,
+                            QPlainTextEdit, QMessageBox, QScrollBar)
 from gemmi import cif
 
 from finalcif import VERSION
@@ -417,11 +421,12 @@ class AppWindow(QMainWindow):
     def export_all_templates(self, filename: Path | None = None):
         import pickle
         if not filename:
-            filename, _ = QFileDialog.getSaveFileName(dir=str(Path(self.get_last_workdir()).joinpath(
-                f'finalcif_templates_{time.strftime("%Y-%m-%d")}.dat')),
-                selectedFilter="Template File (*.dat)",
-                filter="Template File (*.dat)",
-                caption='Save templates')
+            filename, _ = compat.getsavefilename(parent=self,
+                                                 basedir=str(Path(self.get_last_workdir()).joinpath(
+                                                     f'finalcif_templates_{time.strftime("%Y-%m-%d")}.dat')),
+                                                 selectedfilter="Template File (*.dat)",
+                                                 filters="Template File (*.dat)",
+                                                 caption='Save templates')
         if not filename:
             return
         templates = {'text'               : self.export_raw_text_templates(),
@@ -440,10 +445,11 @@ class AppWindow(QMainWindow):
     def import_all_templates(self, filename: Path | None = None):
         import pickle
         if not filename:
-            filename, _ = QFileDialog.getOpenFileName(dir=self.get_last_workdir(),
-                                                      selectedFilter="Template File (*.dat)",
-                                                      filter="Template File (*.dat)",
-                                                      caption='Save templates')
+            filename, _ = compat.getopenfilename(parent=self,
+                                                 basedir=self.get_last_workdir(),
+                                                 selectedfilter="Template File (*.dat)",
+                                                 filters="Template File (*.dat)",
+                                                 caption='Save templates')
         if not filename:
             return
         try:
@@ -495,7 +501,7 @@ class AppWindow(QMainWindow):
         """
         Imports a text template from a CIF file.
         """
-        filename = cif_file_open_dialog()
+        filename = cif_file_open_dialog(parent=self)
         if not filename:
             return
         try:
@@ -536,7 +542,8 @@ class AppWindow(QMainWindow):
         if not filename.strip():
             return
         try:
-            doc.write_file(filename, style=cif.Style.Indent35)
+            write_options = cif.WriteOptions(cif.Style.Indent35)
+            doc.write_file(filename, options=write_options)
             # Path(filename).write_text(doc.as_string(cif.Style.Indent35))
         except PermissionError:
             if Path(filename).is_dir():
@@ -1103,9 +1110,10 @@ class AppWindow(QMainWindow):
         if file:
             self.report_picture_path = Path(file)
         else:
-            filename, _ = QFileDialog.getOpenFileName(filter="Image Files (*.png *.jpg *.jpeg *.bmp "
-                                                             "*.gif *.tif *.tiff *.eps *.emf *.wmf)",
-                                                      caption='Open a Report Picture')
+            filename, _ = compat.getopenfilename(parent=self,
+                                                 filters="Image Files (*.png *.jpg *.jpeg *.bmp "
+                                                         "*.gif *.tif *.tiff *.eps *.emf *.wmf)",
+                                                 caption='Open a Report Picture')
             self.set_report_picture_path(filename)
 
     def set_report_picture_path(self, filename: str):
@@ -1409,7 +1417,7 @@ class AppWindow(QMainWindow):
         """
         imp_cif: CifContainer | None = None
         if not filename:
-            filename = cif_file_open_dialog(filter="CIF file (*.cif *.pcf *.cif_od *.cfx *.sqf)")
+            filename = cif_file_open_dialog(parent=self, filter="CIF file (*.cif *.pcf *.cif_od *.cfx *.sqf)")
         if not filename:
             return
         try:
@@ -1460,7 +1468,7 @@ class AppWindow(QMainWindow):
         """
         self.ui.datanameComboBox.blockSignals(True)
         if not filepath:
-            filepath = Path(cif_file_open_dialog(last_dir=self.get_last_workdir()))
+            filepath = Path(cif_file_open_dialog(parent=self, last_dir=self.get_last_workdir()))
             if not filepath.is_file():
                 return
         self.set_path_display_in_file_selector(str(filepath))
@@ -1669,7 +1677,7 @@ class AppWindow(QMainWindow):
         self.load_cif_file(filepath=self.cif.fileobj, load_changes=False)
 
     def get_file_from_dialog(self) -> Path | None:
-        fp = cif_file_open_dialog(last_dir=self.get_last_workdir())
+        fp = cif_file_open_dialog(parent=self, last_dir=self.get_last_workdir())
         if not fp:
             return None
         filepath = Path(fp)

{finalcif-151 → finalcif-153}/finalcif/cif/checkcif/checkcif.py

@@ -14,7 +14,7 @@ from html.parser import HTMLParser
 from pathlib import Path
 
 import requests
-from PySide6.QtCore import QThread, Signal
+from qtpy.QtCore import QThread, Signal
 from requests.exceptions import MissingSchema
 
 from finalcif.cif.cif_file_io import CifContainer

{finalcif-151 → finalcif-153}/finalcif/cif/cif_file_io.py

@@ -12,6 +12,10 @@ from contextlib import suppress
 from pathlib import Path
 
 import gemmi
+
+if hasattr(gemmi, 'set_leak_warnings'):
+    gemmi.set_leak_warnings(False)
+
 from gemmi.cif import as_string, Document, Loop
 from packaging.version import Version
 from shelxfile import Shelxfile
@@ -207,18 +211,20 @@ class CifContainer:
         return doc
 
     def cif_as_string(self, without_hkl=False) -> str:
+        opt = gemmi.cif.WriteOptions(gemmi.cif.Style.Indent35)
+
         if without_hkl:
             # return a copy, do not delete hkl from original:
             doc = gemmi.cif.Document()
-            doc.parse_string(self.doc.as_string(style=gemmi.cif.Style.Indent35))
+            doc.parse_string(self.doc.as_string(options=opt))
             for block in doc:
                 if block.find_pair_item('_shelx_hkl_file'):
                     block.find_pair_item('_shelx_hkl_file').erase()
                 if block.find_pair_item('_shelx_fcf_file'):
                     block.find_pair_item('_shelx_fcf_file').erase()
-            return doc.as_string(style=gemmi.cif.Style.Indent35)
+            return doc.as_string(options=opt)
         else:
-            return self.doc.as_string(style=gemmi.cif.Style.Indent35)
+            return self.doc.as_string(options=opt)
 
     def __getitem__(self, item: str) -> str:
         """
@@ -712,13 +718,13 @@ class CifContainer:
         x = self.block.find_loop('_atom_site_fract_x')
         y = self.block.find_loop('_atom_site_fract_y')
         z = self.block.find_loop('_atom_site_fract_z')
-        part = self.block.find_loop('_atom_site_disorder_group')
-        occ = self.block.find_loop('_atom_site_occupancy')
+        part = self.block.find_loop('_atom_site_disorder_group') or ('0',) * len(labels)
+        occ = self.block.find_loop('_atom_site_occupancy') or ('1.000000',) * len(labels)
         u_eq = self.block.find_loop('_atom_site_U_iso_or_equiv')
         atom = namedtuple('atom', ('label', 'type', 'x', 'y', 'z', 'part', 'occ', 'u_eq'))
         for label, type, x, y, z, part, occ, u_eq in zip(labels, types, x, y, z,
-                                                         part if part else ('0',) * len(labels),
-                                                         occ if occ else ('1.000000',) * len(labels),
+                                                         part,
+                                                         occ,
                                                          u_eq, strict=True):
             if without_h and self.ishydrogen(label):
                 continue
@@ -809,7 +815,7 @@ class CifContainer:
         label2 = self.block.find_loop('_geom_bond_atom_site_label_2')
         dist = self.block.find_loop('_geom_bond_distance')
         symm = self.block.find_loop('_geom_bond_site_symmetry_2')
-        publ_loop = self.block.find_loop('_geom_bond_publ_flag')
+        publ_loop = self.block.find_loop('_geom_bond_publ_flag') or len(label1) * ['?']
         bond = namedtuple('bond', ('label1', 'label2', 'dist', 'symm'))
         for label1, label2, dist, symm, publ in zip(label1, label2, dist, symm, publ_loop):
             if (without_h and (self.ishydrogen(label1) or self.ishydrogen(label2))) or self.yes_not_set(publ):
@@ -847,10 +853,10 @@ class CifContainer:
         angle_val = self.block.find_loop('_geom_angle')
         symm1 = self.block.find_loop('_geom_angle_site_symmetry_1')
         symm2 = self.block.find_loop('_geom_angle_site_symmetry_3')
-        publ_loop = self.block.find_loop('_geom_angle_publ_flag')
+        publ_loop = self.block.find_loop('_geom_angle_publ_flag') or len(label1) * ['?']
         angle = namedtuple('angle', ('label1', 'label2', 'label3', 'angle_val', 'symm1', 'symm2'))
         for label1, label2, label3, angle_val, symm1, symm2, publ in \
-                zip(label1, label2, label3, angle_val, symm1, symm2, publ_loop, strict=True):
+            zip(label1, label2, label3, angle_val, symm1, symm2, publ_loop, strict=True):
             if ((without_H and (self.ishydrogen(label1) or self.ishydrogen(label2) or
                                 self.ishydrogen(label3))) or (self.yes_not_set(publ))):
                 continue
@@ -892,14 +898,16 @@ class CifContainer:
         symm2 = self.block.find_loop('_geom_torsion_site_symmetry_2')
         symm3 = self.block.find_loop('_geom_torsion_site_symmetry_3')
         symm4 = self.block.find_loop('_geom_torsion_site_symmetry_4')
-        publ_loop = self.block.find_loop('_geom_torsion_publ_flag')
+        publ_loop = self.block.find_loop('_geom_torsion_publ_flag') or len(label1) * ['?']
         tors = namedtuple('Torsion',
                           ('label1', 'label2', 'label3', 'label4', 'torsang', 'symm1', 'symm2', 'symm3', 'symm4'))
-        for label1, label2, label3, label4, torsang, symm1, symm2, symm3, symm4, publ in zip(label1, label2, label3,  # noqa: B020
+        for label1, label2, label3, label4, torsang, symm1, symm2, symm3, symm4, publ in zip(label1, label2, label3,
+                                                                                             # noqa: B020
                                                                                              label4,
                                                                                              torsang, symm1, symm2,
                                                                                              symm3,
-                                                                                             symm4, publ_loop, strict=True):
+                                                                                             symm4, publ_loop,
+                                                                                             strict=True):
             if ((without_h and (self.ishydrogen(label1) or self.ishydrogen(label2)
                                 or self.ishydrogen(label3) or self.ishydrogen(label3))) or self.yes_not_set(publ)):
                 continue
@@ -918,11 +926,11 @@ class CifContainer:
         dist_da = self.block.find_loop('_geom_hbond_distance_DA')
         angle_dha = self.block.find_loop('_geom_hbond_angle_DHA')
         symm = self.block.find_loop('_geom_hbond_site_symmetry_A')
-        publ_loop = self.block.find_loop('_geom_hbond_publ_flag')
+        publ_loop = self.block.find_loop('_geom_hbond_publ_flag') or len(label_d) * ['?']
         hydr = namedtuple('HydrogenBond', ('label_d', 'label_h', 'label_a', 'dist_dh', 'dist_ha', 'dist_da',
                                            'angle_dha', 'symm'))
         for label_d, label_h, label_a, dist_dh, dist_ha, dist_da, angle_dha, symm, publ in (
-                zip(label_d, label_h, label_a, dist_dh, dist_ha, dist_da, angle_dha, symm, publ_loop)):
+            zip(label_d, label_h, label_a, dist_dh, dist_ha, dist_da, angle_dha, symm, publ_loop)):
             if self.yes_not_set(publ):
                 continue
             if self.picometer:

{finalcif-151 → finalcif-153}/finalcif/cif/cod/deposit.py

@@ -10,7 +10,7 @@ from pathlib import Path
 from urllib.parse import urlparse
 
 import requests
-from PySide6.QtWidgets import QTableWidgetItem, QTextBrowser, QFrame
+from qtpy.QtWidgets import QTableWidgetItem, QTextBrowser, QFrame
 
 from finalcif.cif.cif_file_io import CifContainer
 from finalcif.cif.cod.deposition_list import CODFetcher
@@ -210,7 +210,7 @@ class CODdeposit:
             if f.authenticated:
                 self.token_valid = True
             else:
-                self.ui.statusBar.showMessage('Unable to login. Check username/password.', timeout=12000)
+                self.ui.statusBar.showMessage('Unable to login. Check username/password.', 12000)
         f.get_table_data_by_token(self._cod_token)
         parser = MyCODStructuresParser()
         parser.feed(f.table_html)
@@ -346,14 +346,14 @@ class CODdeposit:
         self.ui.depositionOptionsStackedWidget.setCurrentIndex(self.deposition_type_to_int(deposition_type))
 
     def reset_deposit_button_state_to_initial(self):
-        self.ui.depositCIFpushButton.disconnect()
+        self.ui.depositCIFpushButton.clicked.disconnect()
         self.ui.depositOutputTextBrowser.clear()
         self.ui.depositCIFpushButton.setText("Deposit CIF")
         self.ui.depositCIFpushButton.clicked.connect(self._init_deposit)
 
     def set_deposit_button_to_try_again(self):
         self.ui.depositCIFpushButton.setText("Try Again")
-        self.ui.depositCIFpushButton.disconnect()
+        self.ui.depositCIFpushButton.clicked.disconnect()
         self.ui.depositCIFpushButton.clicked.connect(lambda: self.switch_to_page(self.deposition_type))
 
     def log_response_text(self, resp: requests.Response, *args, **kwargs):
@@ -380,7 +380,7 @@ class CODdeposit:
         self.user_email = text
 
     def _set_external_hkl_file(self) -> None:
-        file = cif_file_open_dialog(filter="HKL file (*.hkl *.fcf)")
+        file = cif_file_open_dialog(parent=self, filter="HKL file (*.hkl *.fcf)")
         if file.endswith('.hkl'):
             if self.cif.res_file_data:
                 hklf = self.cif._hklf_number_from_shelxl_file()

{finalcif-151 → finalcif-153}/finalcif/cif/hkl.py

@@ -5,6 +5,7 @@ from pathlib import Path
 import gemmi
 import numpy as np
 from gemmi.cif import Loop, Document, Style
+from packaging import version
 
 Limit = namedtuple('Limit', 'h_max, h_min, k_max, k_min, l_max, l_min')
 
@@ -30,7 +31,10 @@ class HKL:
 
     @property
     def hkl_as_cif(self) -> str:
-        return self._doc.as_string(style=Style.Simple)
+        if version.parse(gemmi.__version__) < version.parse('0.5.1'):
+            return self._doc.as_string(style=Style.Simple)
+        else:
+            return self._doc.as_string(options=gemmi.cif.WriteOptions(Style.Simple))
 
     def _add_hkl_as_loop(self) -> None:
         """

{finalcif-151 → finalcif-153}/finalcif/ciforder/order.py

@@ -6,7 +6,7 @@ from pathlib import Path
 from typing import TYPE_CHECKING
 
 import gemmi
-from PySide6 import QtWidgets, QtCore
+from qtpy import QtWidgets, QtCore
 
 from finalcif.cif import cif_order
 from finalcif.ciforder.order_ui import Ui_CifOrderForm

{finalcif-151 → finalcif-153}/finalcif/ciforder/order_ui.py

@@ -6,14 +6,14 @@
 ##
 ################################################################################
 
-from PySide6.QtCore import (QCoreApplication, QDate, QDateTime, QLocale,
+from qtpy.QtCore import (QCoreApplication, QDate, QDateTime, QLocale,
     QMetaObject, QObject, QPoint, QRect,
     QSize, QTime, QUrl, Qt)
-from PySide6.QtGui import (QBrush, QColor, QConicalGradient, QCursor,
+from qtpy.QtGui import (QBrush, QColor, QConicalGradient, QCursor,
     QFont, QFontDatabase, QGradient, QIcon,
     QImage, QKeySequence, QLinearGradient, QPainter,
     QPalette, QPixmap, QRadialGradient, QTransform)
-from PySide6.QtWidgets import (QAbstractItemView, QApplication, QGridLayout, QHeaderView,
+from qtpy.QtWidgets import (QAbstractItemView, QApplication, QGridLayout, QHeaderView,
     QLabel, QPushButton, QSizePolicy, QSpacerItem,
     QTableWidget, QTableWidgetItem, QVBoxLayout, QWidget)
 

{finalcif-151 → finalcif-153}/finalcif/datafiles/shelx_lst.py

@@ -19,7 +19,7 @@ class SHELXTlistfile(ParserMixin):
             self.solutions = {}
             self.parse_file()
 
-    def parse_file(self):
+    def parse_file(self) -> None:
         """
          +  SHELXT  -  CRYSTAL STRUCTURE SOLUTION - VERSION 2018/2            +
         """
@@ -29,11 +29,15 @@ class SHELXTlistfile(ParserMixin):
                 if 'SHELXTL' in line:
                     self.version = 'SHELXT ' + line.split()[-1]
             if line.strip().startswith('R1  Rweak Alpha'):
-                for n in range(100):
-                    if not self._text[num + 1 + n]:
-                        break
-                    if self._text[num + 1]:
-                        self.solutions[self._text[num + 1 + n][58:76].strip()] = self._text[num + 1 + n][37:51].strip()
+                try:
+                    for n in range(100):
+                        if not self._text[num + 1 + n]:
+                            break
+                        if self._text[num + 1]:
+                            self.solutions[self._text[num + 1 + n][58:76].strip()] = self._text[num + 1 + n][37:51].strip()
+                except IndexError:
+                    return None
+        return None
 
 
 class SolutionProgram:
@@ -58,17 +62,22 @@ class SolutionProgram:
         except (TypeError, AttributeError):
             res = ''
         byxt = res.find('REM SHELXT solution in')
-        for x in xt_files:
-            shelxt = SHELXTlistfile(x.as_posix())
-            if shelxt.version and byxt:
-                self.method = 'direct'
-                self.solution_listfile = 'foo'  # x.name
-                return shelxt
         if byxt > 0:
+            for x in xt_files:
+                shelxt = SHELXTlistfile(x.as_posix())
+                if shelxt.version and byxt:
+                    self.method = 'direct'
+                    self.solution_listfile = 'foo'  # x.name
+                    return shelxt
             xt = SHELXTlistfile('')
             xt.version = "SHELXT (G. Sheldrick)"
             self.method = 'direct'
             return xt
+        if res.find('Best SHELXD solution'):
+            xt = SHELXTlistfile('')
+            xt.version = "SHELXD (G. Sheldrick)"
+            self.method = 'dual space'
+            return xt
         xt = SHELXTlistfile('')
         xt.version = "SHELXS (G. Sheldrick)"
         self.method = 'direct'

{finalcif-151 → finalcif-153}/finalcif/displaymol/molecule2D.py

@@ -5,9 +5,9 @@ from math import sqrt, cos, sin, dist
 from pathlib import Path
 
 import numpy as np
-from PySide6 import QtWidgets, QtCore, QtGui
-from PySide6.QtCore import Qt
-from PySide6.QtGui import QPainter, QPen, QBrush, QColor, QMouseEvent, QPalette, QImage, QResizeEvent, QWheelEvent
+from qtpy import QtWidgets, QtCore, QtGui
+from qtpy.QtCore import Qt
+from qtpy.QtGui import QPainter, QPen, QBrush, QColor, QMouseEvent, QPalette, QImage, QResizeEvent, QWheelEvent
 
 from finalcif.cif.atoms import get_radius_from_element, element2color
 from finalcif.cif.cif_file_io import CifContainer

{finalcif-151 → finalcif-153}/finalcif/displaymol/vtk_molecule.py

@@ -1,8 +1,8 @@
 import sys
 
 import vtk
-from PySide6 import QtWidgets, QtCore
-from PySide6.QtGui import QSurfaceFormat
+from qtpy import QtWidgets, QtCore
+from qtpy.QtGui import QSurfaceFormat
 from vtkmodules.qt.QVTKRenderWindowInteractor import QVTKRenderWindowInteractor
 from vtkmodules.vtkCommonCore import vtkLookupTable
 from vtkmodules.vtkDomainsChemistry import vtkPeriodicTable

{finalcif-151 → finalcif-153}/finalcif/equip_property/author_loop_templates.py

@@ -13,7 +13,7 @@ from pathlib import Path
 from typing import TYPE_CHECKING
 
 import gemmi.cif
-from PySide6.QtWidgets import QListWidgetItem
+from qtpy.QtWidgets import QListWidgetItem
 from gemmi.cif import Loop, as_string
 
 from finalcif.cif.cif_file_io import CifContainer
@@ -59,6 +59,10 @@ class AuthorLoops:
                           f'{self.cif_key}_phone', f'{self.cif_key}_id_orcid', f'{self.cif_key}_id_iucr',
                           f'{self.cif_key}_footnote']
         self.settings = FinalCifSettings()
+        try:
+            self._migrate_pyqt_saved_templates()
+        except ImportError as e:
+            print(f'Import of old settings failed:\n{e}')
         if app:
             self.ui.authorEditTabWidget.setCurrentIndex(0)
             self.contact_author_checked(self.ui.ContactAuthorCheckBox.isChecked())
@@ -67,6 +71,30 @@ class AuthorLoops:
             self.show_authors_list()
             self.make_sure_to_save_only_when_name_field_has_text()
 
+    def _migrate_pyqt_saved_templates(self) -> None:
+        """Author entries saved by PyQt5 (pre-v151) cannot be loaded by PySide2. Load such entries
+        using PyQt5 and re-save with PySide2.
+        """
+
+        UPGRADE_FLAG = "v152_migrated_author_templates"
+        if self.settings.load_value_of_key(UPGRADE_FLAG):
+            return
+
+        import PyQt5.QtCore
+        pyqt_settings = PyQt5.QtCore.QSettings(self.settings.organization, self.settings.software_name)
+
+        pyqt_settings.beginGroup("authors_list")
+        for author in self.authors_list():
+            pyside_loopdata = self.author_loopdata(author)
+            pyqt_loopdata = pyqt_settings.value(author)
+            if not pyside_loopdata and isinstance(pyqt_loopdata, Author):
+                self.general_author_save(pyqt_loopdata)
+                print(f"Migrated pre-v151 saved author data for \"{author}\".")
+        pyqt_settings.endGroup()
+
+        self.settings.save_key_value(UPGRADE_FLAG, True)
+        del pyqt_settings
+
     def connect_signals_and_slots(self) -> None:
         self.ui.AddThisAuthorToLoopPushButton.clicked.connect(self.save_author_to_loop)
         self.ui.AddThisAuthorToLoopPushButton_cif.clicked.connect(self.save_author_to_loop)
@@ -300,7 +328,7 @@ class AuthorLoops:
         Import an author from a cif file.
         """
         if not filename:
-            filename = cif_file_open_dialog(filter="CIF file (*.cif)")
+            filename = cif_file_open_dialog(parent=self.app, filter="CIF file (*.cif)")
         if not filename:
             return
         doc = read_document_from_cif_file(filename)

{finalcif-151 → finalcif-153}/finalcif/equip_property/equipment.py

@@ -4,8 +4,8 @@ from bisect import bisect
 from pathlib import Path
 from typing import TYPE_CHECKING
 
-from PySide6 import QtCore
-from PySide6.QtWidgets import QListWidgetItem
+from qtpy import QtCore
+from qtpy.QtWidgets import QListWidgetItem
 from gemmi import cif
 
 from finalcif.app_path import application_path

{finalcif-151 → finalcif-153}/finalcif/equip_property/properties.py

@@ -6,8 +6,8 @@ from contextlib import suppress
 from pathlib import Path
 from typing import TYPE_CHECKING
 
-from PySide6 import QtCore
-from PySide6.QtWidgets import QListWidgetItem, QTableWidget, QStackedWidget, QLabel
+from qtpy import QtCore
+from qtpy.QtWidgets import QListWidgetItem, QTableWidget, QStackedWidget, QLabel
 from gemmi import cif
 
 from finalcif.cif.text import retranslate_delimiter, utf8_to_str

{finalcif-151 → finalcif-153}/finalcif/finalcif_start.py

@@ -5,11 +5,14 @@
 #  and you think this stuff is worth it, you can buy me a beer in return.
 #  Dr. Daniel Kratzert
 #  ----------------------------------------------------------------------------
+import os
+
+os.environ['QT_API'] = 'pyside6'
 import sys
 import time
 import traceback
 from pathlib import Path
-
+from qtpy.QtGui import QIcon
 from finalcif import VERSION
 from finalcif.app_path import application_path
 from finalcif.appwindow import AppWindow, DEBUG, app
@@ -74,7 +77,6 @@ def main():
             file = None
     app.setQuitOnLastWindowClosed(True)
     w = AppWindow(file=file)
-    from PySide6.QtGui import QIcon
     app.setWindowIcon(QIcon(str(application_path / r'icon/finalcif2.png')))
     w.setWindowTitle(f'FinalCif v{VERSION}')
     # w.showMaximized()  # For full screen view

{finalcif-151 → finalcif-153}/finalcif/gui/block_combobox.py

@@ -1,4 +1,4 @@
-from PySide6 import QtWidgets, QtCore
+from qtpy import QtWidgets, QtCore
 
 
 class ComboBoxWithContextMenu(QtWidgets.QComboBox):

{finalcif-151 → finalcif-153}/finalcif/gui/combobox.py

@@ -2,9 +2,9 @@ from __future__ import annotations
 from textwrap import wrap
 from typing import TYPE_CHECKING
 
-from PySide6 import QtCore, QtGui
-from PySide6.QtCore import Qt, QObject, QEvent
-from PySide6.QtWidgets import QComboBox, QSizePolicy
+from qtpy import QtCore, QtGui
+from qtpy.QtCore import Qt, QObject, QEvent
+from qtpy.QtWidgets import QComboBox, QSizePolicy
 
 from finalcif.gui.validators import validators
 

{finalcif-151 → finalcif-153}/finalcif/gui/custom_classes.py

@@ -3,10 +3,10 @@ from __future__ import annotations
 import re
 from enum import IntEnum
 
-from PySide6 import QtCore, QtGui
-from PySide6.QtCore import QEvent, QObject, Qt
-from PySide6.QtGui import QColor, QKeySequence, QBrush
-from PySide6.QtWidgets import QAbstractScrollArea, QTableWidget, \
+from qtpy import QtCore, QtGui
+from qtpy.QtCore import QEvent, QObject, Qt
+from qtpy.QtGui import QColor, QKeySequence, QBrush
+from qtpy.QtWidgets import QAbstractScrollArea, QTableWidget, \
     QTableWidgetItem, QWidget, QApplication, QHeaderView
 
 from finalcif.cif.text import retranslate_delimiter