finalcif 149__tar.gz → 151__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.
- finalcif-151/.ruff.toml +69 -0
- {finalcif-149 → finalcif-151}/PKG-INFO +4 -6
- finalcif-151/finalcif/__init__.py +2 -0
- {finalcif-149 → finalcif-151}/finalcif/appwindow.py +155 -149
- {finalcif-149 → finalcif-151}/finalcif/cif/checkcif/checkcif.py +10 -11
- {finalcif-149 → finalcif-151}/finalcif/cif/cif_dict_foo.py +5 -5
- {finalcif-149 → finalcif-151}/finalcif/cif/cif_file_io.py +42 -42
- {finalcif-149 → finalcif-151}/finalcif/cif/cod/deposit.py +40 -37
- {finalcif-149 → finalcif-151}/finalcif/cif/cod/deposit_check.py +3 -5
- {finalcif-149 → finalcif-151}/finalcif/cif/cod/deposition_list.py +13 -6
- {finalcif-149 → finalcif-151}/finalcif/cif/cod/doi.py +9 -11
- {finalcif-149 → finalcif-151}/finalcif/cif/cod/upload.py +1 -1
- {finalcif-149 → finalcif-151}/finalcif/cif/cod/website_parser.py +2 -3
- {finalcif-149 → finalcif-151}/finalcif/cif/hkl.py +5 -5
- {finalcif-149 → finalcif-151}/finalcif/cif/reference.py +5 -6
- {finalcif-149 → finalcif-151}/finalcif/cif/text.py +75 -75
- {finalcif-149 → finalcif-151}/finalcif/ciforder/order.py +23 -19
- finalcif-151/finalcif/ciforder/order_ui.py +140 -0
- {finalcif-149 → finalcif-151}/finalcif/datafiles/bruker_data.py +3 -3
- {finalcif-149 → finalcif-151}/finalcif/datafiles/bruker_frame.py +5 -5
- {finalcif-149 → finalcif-151}/finalcif/datafiles/ccdc_mail.py +6 -6
- {finalcif-149 → finalcif-151}/finalcif/datafiles/data.py +1 -1
- {finalcif-149 → finalcif-151}/finalcif/datafiles/p4p_reader.py +4 -5
- {finalcif-149 → finalcif-151}/finalcif/datafiles/sadabs.py +9 -9
- {finalcif-149 → finalcif-151}/finalcif/datafiles/saint.py +13 -13
- {finalcif-149 → finalcif-151}/finalcif/datafiles/shelx_lst.py +1 -1
- {finalcif-149 → finalcif-151}/finalcif/datafiles/utils.py +4 -4
- {finalcif-149 → finalcif-151}/finalcif/displaymol/molecule2D.py +42 -50
- {finalcif-149 → finalcif-151}/finalcif/displaymol/sdm.py +28 -29
- {finalcif-149 → finalcif-151}/finalcif/displaymol/vtk_molecule.py +14 -12
- {finalcif-149 → finalcif-151}/finalcif/equip_property/author_loop_templates.py +21 -23
- {finalcif-149 → finalcif-151}/finalcif/equip_property/equipment.py +9 -9
- {finalcif-149 → finalcif-151}/finalcif/equip_property/properties.py +17 -21
- {finalcif-149 → finalcif-151}/finalcif/equip_property/tools.py +6 -8
- {finalcif-149 → finalcif-151}/finalcif/finalcif_start.py +5 -6
- {finalcif-149 → finalcif-151}/finalcif/gui/block_combobox.py +4 -4
- {finalcif-149 → finalcif-151}/finalcif/gui/combobox.py +17 -16
- {finalcif-149 → finalcif-151}/finalcif/gui/custom_classes.py +34 -32
- {finalcif-149 → finalcif-151}/finalcif/gui/dialogs.py +33 -31
- {finalcif-149 → finalcif-151}/finalcif/gui/edit_button.py +4 -4
- {finalcif-149 → finalcif-151}/finalcif/gui/equipmenttable.py +6 -6
- {finalcif-149 → finalcif-151}/finalcif/gui/file_editor.py +17 -16
- finalcif-151/finalcif/gui/finalcif_gui_ui.py +2905 -0
- {finalcif-149 → finalcif-151}/finalcif/gui/finalcif_gui_ui.ui +229 -208
- {finalcif-149 → finalcif-151}/finalcif/gui/import_selector.py +7 -8
- finalcif-151/finalcif/gui/import_selector_ui.py +106 -0
- {finalcif-149 → finalcif-151}/finalcif/gui/loop_creator.py +4 -5
- finalcif-151/finalcif/gui/loop_creator_ui.py +122 -0
- {finalcif-149 → finalcif-151}/finalcif/gui/loops.py +55 -53
- {finalcif-149 → finalcif-151}/finalcif/gui/mainstackwidget.py +1 -1
- {finalcif-149 → finalcif-151}/finalcif/gui/new_key_dialog.py +8 -7
- finalcif-151/finalcif/gui/new_key_dialog_ui.py +80 -0
- {finalcif-149 → finalcif-151}/finalcif/gui/plaintextedit.py +43 -39
- {finalcif-149 → finalcif-151}/finalcif/gui/playground.py +8 -8
- {finalcif-149 → finalcif-151}/finalcif/gui/propertytable.py +3 -3
- {finalcif-149 → finalcif-151}/finalcif/gui/spell_check_edit.py +19 -21
- finalcif-151/finalcif/gui/text_templates_ui.py +187 -0
- {finalcif-149 → finalcif-151}/finalcif/gui/text_value_editor.py +12 -13
- {finalcif-149 → finalcif-151}/finalcif/gui/validators.py +8 -9
- {finalcif-149 → finalcif-151}/finalcif/gui/vrf_classes.py +29 -29
- {finalcif-149 → finalcif-151}/finalcif/report/archive_report.py +1 -1
- finalcif-151/finalcif/report/gui/mainwindow.py +108 -0
- {finalcif-149 → finalcif-151}/finalcif/report/references.py +12 -12
- {finalcif-149 → finalcif-151}/finalcif/report/report_text.py +4 -9
- {finalcif-149 → finalcif-151}/finalcif/report/symm.py +5 -5
- {finalcif-149 → finalcif-151}/finalcif/report/tables.py +10 -13
- {finalcif-149 → finalcif-151}/finalcif/report/templated_report.py +51 -47
- {finalcif-149 → finalcif-151}/finalcif/template/templates.py +11 -11
- {finalcif-149 → finalcif-151}/finalcif/template/xsl/convert.py +1 -3
- {finalcif-149 → finalcif-151}/finalcif/tools/download.py +8 -9
- {finalcif-149 → finalcif-151}/finalcif/tools/dsrmath.py +34 -46
- {finalcif-149 → finalcif-151}/finalcif/tools/misc.py +30 -32
- {finalcif-149 → finalcif-151}/finalcif/tools/platon.py +6 -6
- {finalcif-149 → finalcif-151}/finalcif/tools/pupdate.py +1 -1
- {finalcif-149 → finalcif-151}/finalcif/tools/settings.py +19 -15
- {finalcif-149 → finalcif-151}/finalcif/tools/shred.py +8 -9
- {finalcif-149 → finalcif-151}/finalcif/tools/space_groups.py +24 -29
- {finalcif-149 → finalcif-151}/finalcif/tools/statusbar.py +6 -6
- {finalcif-149 → finalcif-151}/finalcif/tools/sumformula.py +7 -7
- {finalcif-149 → finalcif-151}/pyproject.toml +38 -5
- {finalcif-149 → finalcif-151}/requirements.txt +1 -4
- {finalcif-149 → finalcif-151}/requirements_devel.txt +3 -1
- finalcif-151/uv.lock +1071 -0
- finalcif-149/finalcif/__init__.py +0 -2
- finalcif-149/finalcif/ciforder/order_ui.py +0 -103
- finalcif-149/finalcif/gui/finalcif_gui_ui.py +0 -2240
- finalcif-149/finalcif/gui/import_selector_ui.py +0 -85
- finalcif-149/finalcif/gui/loop_creator_ui.py +0 -89
- finalcif-149/finalcif/gui/new_key_dialog_ui.py +0 -65
- finalcif-149/finalcif/gui/text_templates_ui.py +0 -149
- finalcif-149/finalcif/report/gui/mainwindow.py +0 -91
- {finalcif-149 → finalcif-151}/.gitattributes +0 -0
- {finalcif-149 → finalcif-151}/.gitignore +0 -0
- {finalcif-149 → finalcif-151}/.run/Make Documentation MAC.run.xml +0 -0
- {finalcif-149 → finalcif-151}/.run/compile_ui_files.run.xml +0 -0
- {finalcif-149 → finalcif-151}/.run/make documentation Windows.run.xml +0 -0
- {finalcif-149 → finalcif-151}/CODE_OF_CONDUCT.md +0 -0
- {finalcif-149 → finalcif-151}/CONTRIBUTING.md +0 -0
- {finalcif-149 → finalcif-151}/Finalcif_installer_win.spec +0 -0
- {finalcif-149 → finalcif-151}/Finalcif_linux_onefile.spec +0 -0
- {finalcif-149 → finalcif-151}/Finalcif_mac.spec +0 -0
- {finalcif-149 → finalcif-151}/Hydrogen_solution_type.cif +0 -0
- {finalcif-149 → finalcif-151}/LICENSE +0 -0
- {finalcif-149 → finalcif-151}/README.md +0 -0
- {finalcif-149 → finalcif-151}/finalcif/app_path.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/cif/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/cif/all_cif_dicts.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/cif/atoms.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/cif/checkcif/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/cif/cif_order.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/cif/cod/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/cif/core_dict.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/cif/modulation_dict.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/cif/powder_dict.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/cif/restraints_dict.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/cif/twin_dict.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/ciforder/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/ciforder/order_ui.ui +0 -0
- {finalcif-149 → finalcif-151}/finalcif/datafiles/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/displaymol/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/equip_property/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/gui/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/gui/import_selector_ui.ui +0 -0
- {finalcif-149 → finalcif-151}/finalcif/gui/loop_creator_ui.ui +0 -0
- {finalcif-149 → finalcif-151}/finalcif/gui/mixins.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/gui/new_key_dialog_ui.ui +0 -0
- {finalcif-149 → finalcif-151}/finalcif/gui/text_templates_ui.ui +0 -0
- {finalcif-149 → finalcif-151}/finalcif/icon/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/icon/finalcif.png +0 -0
- {finalcif-149 → finalcif-151}/finalcif/icon/finalcif2.ico +0 -0
- {finalcif-149 → finalcif-151}/finalcif/icon/finalcif2.png +0 -0
- {finalcif-149 → finalcif-151}/finalcif/icon/multitable.ico +0 -0
- {finalcif-149 → finalcif-151}/finalcif/icon/multitable.png +0 -0
- {finalcif-149 → finalcif-151}/finalcif/icon/multitable.xcf +0 -0
- {finalcif-149 → finalcif-151}/finalcif/report/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/report/gui/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/report/gui/mainwindow.ui +0 -0
- {finalcif-149 → finalcif-151}/finalcif/report/mtools.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/template/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/template/bootstrap/bootstrap.min.css +0 -0
- {finalcif-149 → finalcif-151}/finalcif/template/machines/D8_VENTURE.cif +0 -0
- {finalcif-149 → finalcif-151}/finalcif/template/mathml2omml.xsl +0 -0
- {finalcif-149 → finalcif-151}/finalcif/template/report.tmpl +0 -0
- {finalcif-149 → finalcif-151}/finalcif/template/report_default.docx +0 -0
- {finalcif-149 → finalcif-151}/finalcif/template/template1.docx +0 -0
- {finalcif-149 → finalcif-151}/finalcif/template/template_for_multitable.docx +0 -0
- {finalcif-149 → finalcif-151}/finalcif/template/template_text.docx +0 -0
- {finalcif-149 → finalcif-151}/finalcif/template/template_without_text.docx +0 -0
- {finalcif-149 → finalcif-151}/finalcif/template/xsl/xmltohtml.xsl +0 -0
- {finalcif-149 → finalcif-151}/finalcif/tools/__init__.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/tools/chemparse.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/tools/options.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif/tools/spgr_format.py +0 -0
- {finalcif-149 → finalcif-151}/finalcif.exe +0 -0
- {finalcif-149 → finalcif-151}/install_requirements +0 -0
- {finalcif-149 → finalcif-151}/install_requirements.bat +0 -0
- {finalcif-149 → finalcif-151}/requirements_doku.txt +0 -0
- {finalcif-149 → finalcif-151}/run_finalcif +0 -0
- {finalcif-149 → finalcif-151}/run_finalcif.bat +0 -0
- {finalcif-149 → finalcif-151}/screenshots/finalcif_checkcif.png +0 -0
- {finalcif-149 → finalcif-151}/screenshots/finalcif_details.png +0 -0
- {finalcif-149 → finalcif-151}/screenshots/finalcif_loops.png +0 -0
- {finalcif-149 → finalcif-151}/screenshots/finalcif_loops2.png +0 -0
- {finalcif-149 → finalcif-151}/screenshots/finalcif_main.png +0 -0
- {finalcif-149 → finalcif-151}/screenshots/finalcif_report.png +0 -0
- {finalcif-149 → finalcif-151}/screenshots/finalcif_responses.png +0 -0
- {finalcif-149 → finalcif-151}/update.exe +0 -0
finalcif-151/.ruff.toml
ADDED
|
@@ -0,0 +1,69 @@
|
|
|
1
|
+
# Exclude a variety of commonly ignored directories.
|
|
2
|
+
exclude = [
|
|
3
|
+
".bzr",
|
|
4
|
+
".direnv",
|
|
5
|
+
".eggs",
|
|
6
|
+
".git",
|
|
7
|
+
".git-rewrite",
|
|
8
|
+
".hg",
|
|
9
|
+
".mypy_cache",
|
|
10
|
+
".nox",
|
|
11
|
+
".pants.d",
|
|
12
|
+
".pytype",
|
|
13
|
+
".ruff_cache",
|
|
14
|
+
".svn",
|
|
15
|
+
".tox",
|
|
16
|
+
".venv",
|
|
17
|
+
"__pypackages__",
|
|
18
|
+
"_build",
|
|
19
|
+
"buck-out",
|
|
20
|
+
"build",
|
|
21
|
+
"dist",
|
|
22
|
+
"node_modules",
|
|
23
|
+
"venv",
|
|
24
|
+
".vs",
|
|
25
|
+
"CMakeFiles",
|
|
26
|
+
"x64",
|
|
27
|
+
"CVS",
|
|
28
|
+
]
|
|
29
|
+
|
|
30
|
+
# Same as Black.
|
|
31
|
+
line-length = 120
|
|
32
|
+
|
|
33
|
+
# Assume Python 3.11
|
|
34
|
+
target-version = "py312"
|
|
35
|
+
|
|
36
|
+
[lint]
|
|
37
|
+
|
|
38
|
+
per-file-ignores = { }
|
|
39
|
+
|
|
40
|
+
# Allow unused variables when underscore-prefixed.
|
|
41
|
+
dummy-variable-rgx = "^(_+|(_+[a-zA-Z0-9_]*[a-zA-Z0-9]+?))$"
|
|
42
|
+
|
|
43
|
+
# Enable the pycodestyle (`E`) and Pyflakes (`F`) rules by default.
|
|
44
|
+
# Unlike Flake8, Ruff doesn't enable pycodestyle warnings (`W`) or
|
|
45
|
+
# McCabe complexity (`C901`) by default.
|
|
46
|
+
select = ["E", "F", "B", "UP", "ANN", "A", "C4", "DTZ", "NPY", "PL", "FURB", "RUF",
|
|
47
|
+
#"D"
|
|
48
|
+
]
|
|
49
|
+
|
|
50
|
+
# Never enforce `E501` (line length violations).
|
|
51
|
+
ignore = ["E501", "F401", "E401", "B904", "E402", "C901",
|
|
52
|
+
"PLR0912", "PLR0915", "PLR0913", "ANN201", "ANN201", "ANN204", "ANN001", "ANN002",
|
|
53
|
+
"D102", "D103", "D205", "D212", "PLR2004", "PLW2901", "DTZ005", "DTZ006", "UP015",
|
|
54
|
+
"RUF012", "DTZ001",
|
|
55
|
+
]
|
|
56
|
+
|
|
57
|
+
# Avoid trying to fix flake8-bugbear (`B`) violations.
|
|
58
|
+
unfixable = ["B", "F401"]
|
|
59
|
+
|
|
60
|
+
# Allow autofix for all enabled rules (when `--fix`) is provided.
|
|
61
|
+
fixable = ["ALL", "F541"]
|
|
62
|
+
|
|
63
|
+
[lint.pydocstyle]
|
|
64
|
+
convention = "google"
|
|
65
|
+
|
|
66
|
+
[format]
|
|
67
|
+
# Like Black, indent with spaces, rather than tabs.
|
|
68
|
+
indent-style = "space"
|
|
69
|
+
docstring-code-format = false
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
Metadata-Version: 2.4
|
|
2
2
|
Name: finalcif
|
|
3
|
-
Version:
|
|
3
|
+
Version: 151
|
|
4
4
|
Summary: CIF file editor
|
|
5
5
|
Project-URL: Homepage, https://dkratzert.de/finalcif.html
|
|
6
6
|
Project-URL: Bug Tracker, https://github.com/dkratzert/FinalCif/issues
|
|
@@ -17,17 +17,15 @@ Requires-Dist: chardet
|
|
|
17
17
|
Requires-Dist: crossrefapi
|
|
18
18
|
Requires-Dist: docxtpl
|
|
19
19
|
Requires-Dist: gemmi<0.7.0
|
|
20
|
+
Requires-Dist: hatchling>=1.27.0
|
|
20
21
|
Requires-Dist: html2text
|
|
21
22
|
Requires-Dist: lxml
|
|
22
23
|
Requires-Dist: numpy
|
|
23
24
|
Requires-Dist: pefile
|
|
24
25
|
Requires-Dist: pybind11
|
|
25
26
|
Requires-Dist: pyenchant
|
|
26
|
-
Requires-Dist:
|
|
27
|
-
Requires-Dist:
|
|
28
|
-
Requires-Dist: pyqt5~=5.15
|
|
29
|
-
Requires-Dist: pyqtwebengine~=5.15
|
|
30
|
-
Requires-Dist: python-docx~=1.0
|
|
27
|
+
Requires-Dist: pyside6<6.9
|
|
28
|
+
Requires-Dist: python-docx
|
|
31
29
|
Requires-Dist: qtawesome
|
|
32
30
|
Requires-Dist: qtpy
|
|
33
31
|
Requires-Dist: requests
|