diffpy.structure 3.2.2rc1__tar.gz → 3.2.3__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 (93) hide show
  1. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/PKG-INFO +13 -6
  2. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/README.rst +11 -4
  3. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/pyproject.toml +4 -1
  4. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/apps/anyeye.py +1 -1
  5. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy.structure.egg-info/PKG-INFO +13 -6
  6. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy.structure.egg-info/SOURCES.txt +1 -0
  7. diffpy_structure-3.2.3/src/diffpy.structure.egg-info/entry_points.txt +2 -0
  8. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/AUTHORS.rst +0 -0
  9. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/LICENSE.rst +0 -0
  10. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/LICENSE_DANSE.rst +0 -0
  11. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/LICENSE_pymmlib.rst +0 -0
  12. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/MANIFEST.in +0 -0
  13. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/requirements/build.txt +0 -0
  14. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/requirements/conda.txt +0 -0
  15. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/requirements/docs.txt +0 -0
  16. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/requirements/pip.txt +0 -0
  17. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/requirements/test.txt +0 -0
  18. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/setup.cfg +0 -0
  19. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/__init__.py +0 -0
  20. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/__init__.py +0 -0
  21. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/_legacy_importer.py +0 -0
  22. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/apps/__init__.py +0 -0
  23. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/apps/transtru.py +0 -0
  24. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/atom.py +0 -0
  25. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/expansion/__init__.py +0 -0
  26. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/expansion/makeellipsoid.py +0 -0
  27. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/expansion/shapeutils.py +0 -0
  28. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/expansion/supercell_mod.py +0 -0
  29. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/lattice.py +0 -0
  30. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/mmlibspacegroups.py +0 -0
  31. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/parsers/__init__.py +0 -0
  32. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/parsers/p_auto.py +0 -0
  33. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/parsers/p_cif.py +0 -0
  34. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/parsers/p_discus.py +0 -0
  35. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/parsers/p_pdb.py +0 -0
  36. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/parsers/p_pdffit.py +0 -0
  37. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/parsers/p_rawxyz.py +0 -0
  38. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/parsers/p_xcfg.py +0 -0
  39. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/parsers/p_xyz.py +0 -0
  40. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/parsers/parser_index_mod.py +0 -0
  41. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/parsers/structureparser.py +0 -0
  42. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/pdffitstructure.py +0 -0
  43. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/sgtbxspacegroups.py +0 -0
  44. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/spacegroupmod.py +0 -0
  45. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/spacegroups.py +0 -0
  46. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/structure.py +0 -0
  47. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/structureerrors.py +0 -0
  48. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/symmetryutilities.py +0 -0
  49. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/utils.py +0 -0
  50. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy/structure/version.py +0 -0
  51. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy.structure.egg-info/dependency_links.txt +0 -0
  52. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy.structure.egg-info/requires.txt +0 -0
  53. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/src/diffpy.structure.egg-info/top_level.txt +0 -0
  54. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/conftest.py +0 -0
  55. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_atom.py +0 -0
  56. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_lattice.py +0 -0
  57. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_loadstructure.py +0 -0
  58. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_p_cif.py +0 -0
  59. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_p_discus.py +0 -0
  60. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_p_pdffit.py +0 -0
  61. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_parsers.py +0 -0
  62. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_spacegroups.py +0 -0
  63. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_structure.py +0 -0
  64. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_supercell.py +0 -0
  65. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_symmetryutilities.py +0 -0
  66. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/test_version.py +0 -0
  67. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/BubbleRaftShort.xcfg +0 -0
  68. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/CdSe_bulk.stru +0 -0
  69. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/LiCl-bad.cif +0 -0
  70. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/Ni-bad.stru +0 -0
  71. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/Ni-discus.stru +0 -0
  72. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/Ni.stru +0 -0
  73. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/Ni_prim123.stru +0 -0
  74. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/Ni_ref.cif +0 -0
  75. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/PbTe.cif +0 -0
  76. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/TeI-unkocc.cif +0 -0
  77. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/TeI.cif +0 -0
  78. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/ZnSb_RT_Q28X_VM_20_fxiso.rstr +0 -0
  79. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/arginine.pdb +0 -0
  80. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/badspacegroup.cif +0 -0
  81. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/bucky-bad1.xyz +0 -0
  82. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/bucky-bad2.xyz +0 -0
  83. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/bucky-plain-bad.xyz +0 -0
  84. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/bucky-plain.xyz +0 -0
  85. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/bucky-raw.xyz +0 -0
  86. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/bucky.xyz +0 -0
  87. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/curlybrackets.cif +0 -0
  88. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/customsg.cif +0 -0
  89. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/graphite.cif +0 -0
  90. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/hexagon-raw-bad.xyz +0 -0
  91. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/hexagon-raw.xy +0 -0
  92. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/hexagon-raw.xyz +0 -0
  93. {diffpy_structure-3.2.2rc1 → diffpy_structure-3.2.3}/tests/testdata/nosites.cif +0 -0
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: diffpy.structure
3
- Version: 3.2.2rc1
3
+ Version: 3.2.3
4
4
  Summary: Crystal structure container and parsers for structure formats.
5
5
  Author-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
6
6
  Maintainer-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
@@ -21,7 +21,7 @@ Classifier: Programming Language :: Python :: 3.11
21
21
  Classifier: Programming Language :: Python :: 3.12
22
22
  Classifier: Topic :: Scientific/Engineering :: Physics
23
23
  Classifier: Topic :: Scientific/Engineering :: Chemistry
24
- Requires-Python: >=3.10
24
+ Requires-Python: <3.13,>=3.10
25
25
  Description-Content-Type: text/x-rst
26
26
  License-File: LICENSE.rst
27
27
  License-File: LICENSE_DANSE.rst
@@ -110,14 +110,16 @@ To add "conda-forge" to the conda channels, run the following in a terminal. ::
110
110
  We want to install our packages in a suitable conda environment.
111
111
  The following creates and activates a new environment named ``diffpy.structure_env`` ::
112
112
 
113
- conda create -n diffpy.structure_env python=3
113
+ conda create -n diffpy.structure_env diffpy.structure
114
114
  conda activate diffpy.structure_env
115
115
 
116
- Then, to fully install ``diffpy.structure`` in our active environment, run ::
116
+ To confirm that the installation was successful, type ::
117
117
 
118
- conda install diffpy.structure
118
+ python -c "import diffpy.structure; print(diffpy.structure.__version__)"
119
119
 
120
- Another option is to use ``pip`` to download and install the latest release from
120
+ The output should print the latest version displayed on the badges above.
121
+
122
+ If the above does not work, you can use ``pip`` to download and install the latest release from
121
123
  `Python Package Index <https://pypi.python.org>`_.
122
124
  To install using ``pip`` into your ``diffpy.structure_env`` environment, type ::
123
125
 
@@ -129,6 +131,11 @@ and run the following ::
129
131
 
130
132
  pip install .
131
133
 
134
+ Getting Started
135
+ ---------------
136
+
137
+ You may consult our `online documentation <https://diffpy.github.io/diffpy.structure>`_ for tutorials and API references.
138
+
132
139
  Support and Contribute
133
140
  ----------------------
134
141
 
@@ -78,14 +78,16 @@ To add "conda-forge" to the conda channels, run the following in a terminal. ::
78
78
  We want to install our packages in a suitable conda environment.
79
79
  The following creates and activates a new environment named ``diffpy.structure_env`` ::
80
80
 
81
- conda create -n diffpy.structure_env python=3
81
+ conda create -n diffpy.structure_env diffpy.structure
82
82
  conda activate diffpy.structure_env
83
83
 
84
- Then, to fully install ``diffpy.structure`` in our active environment, run ::
84
+ To confirm that the installation was successful, type ::
85
85
 
86
- conda install diffpy.structure
86
+ python -c "import diffpy.structure; print(diffpy.structure.__version__)"
87
87
 
88
- Another option is to use ``pip`` to download and install the latest release from
88
+ The output should print the latest version displayed on the badges above.
89
+
90
+ If the above does not work, you can use ``pip`` to download and install the latest release from
89
91
  `Python Package Index <https://pypi.python.org>`_.
90
92
  To install using ``pip`` into your ``diffpy.structure_env`` environment, type ::
91
93
 
@@ -97,6 +99,11 @@ and run the following ::
97
99
 
98
100
  pip install .
99
101
 
102
+ Getting Started
103
+ ---------------
104
+
105
+ You may consult our `online documentation <https://diffpy.github.io/diffpy.structure>`_ for tutorials and API references.
106
+
100
107
  Support and Contribute
101
108
  ----------------------
102
109
 
@@ -14,7 +14,7 @@ maintainers = [
14
14
  description = "Crystal structure container and parsers for structure formats."
15
15
  keywords = ['diffpy', 'crystal structure data storage CIF PDB']
16
16
  readme = "README.rst"
17
- requires-python = ">=3.10"
17
+ requires-python = ">=3.10, <3.13"
18
18
  classifiers = [
19
19
  'Development Status :: 5 - Production/Stable',
20
20
  'Environment :: Console',
@@ -36,6 +36,9 @@ classifiers = [
36
36
  Homepage = "https://github.com/diffpy/diffpy.structure/"
37
37
  Issues = "https://github.com/diffpy/diffpy.structure/issues/"
38
38
 
39
+ [project.scripts]
40
+ transtru = "diffpy.structure.apps.transtru:main"
41
+
39
42
  [tool.setuptools-git-versioning]
40
43
  enabled = true
41
44
  template = "{tag}"
@@ -265,7 +265,7 @@ def main():
265
265
  spawnargs = (pd["viewer"], pd["viewer"], pd["tmpfile"], env)
266
266
  # load strufile in atomeye
267
267
  if pd["watch"]:
268
- signal.signal(signal.SIGCLD, signalHandler)
268
+ signal.signal(signal.SIGCHLD, signalHandler)
269
269
  os.spawnlpe(os.P_NOWAIT, *spawnargs)
270
270
  watchStructureFile(pd)
271
271
  else:
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: diffpy.structure
3
- Version: 3.2.2rc1
3
+ Version: 3.2.3
4
4
  Summary: Crystal structure container and parsers for structure formats.
5
5
  Author-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
6
6
  Maintainer-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
@@ -21,7 +21,7 @@ Classifier: Programming Language :: Python :: 3.11
21
21
  Classifier: Programming Language :: Python :: 3.12
22
22
  Classifier: Topic :: Scientific/Engineering :: Physics
23
23
  Classifier: Topic :: Scientific/Engineering :: Chemistry
24
- Requires-Python: >=3.10
24
+ Requires-Python: <3.13,>=3.10
25
25
  Description-Content-Type: text/x-rst
26
26
  License-File: LICENSE.rst
27
27
  License-File: LICENSE_DANSE.rst
@@ -110,14 +110,16 @@ To add "conda-forge" to the conda channels, run the following in a terminal. ::
110
110
  We want to install our packages in a suitable conda environment.
111
111
  The following creates and activates a new environment named ``diffpy.structure_env`` ::
112
112
 
113
- conda create -n diffpy.structure_env python=3
113
+ conda create -n diffpy.structure_env diffpy.structure
114
114
  conda activate diffpy.structure_env
115
115
 
116
- Then, to fully install ``diffpy.structure`` in our active environment, run ::
116
+ To confirm that the installation was successful, type ::
117
117
 
118
- conda install diffpy.structure
118
+ python -c "import diffpy.structure; print(diffpy.structure.__version__)"
119
119
 
120
- Another option is to use ``pip`` to download and install the latest release from
120
+ The output should print the latest version displayed on the badges above.
121
+
122
+ If the above does not work, you can use ``pip`` to download and install the latest release from
121
123
  `Python Package Index <https://pypi.python.org>`_.
122
124
  To install using ``pip`` into your ``diffpy.structure_env`` environment, type ::
123
125
 
@@ -129,6 +131,11 @@ and run the following ::
129
131
 
130
132
  pip install .
131
133
 
134
+ Getting Started
135
+ ---------------
136
+
137
+ You may consult our `online documentation <https://diffpy.github.io/diffpy.structure>`_ for tutorials and API references.
138
+
132
139
  Support and Contribute
133
140
  ----------------------
134
141
 
@@ -14,6 +14,7 @@ src/diffpy/__init__.py
14
14
  src/diffpy.structure.egg-info/PKG-INFO
15
15
  src/diffpy.structure.egg-info/SOURCES.txt
16
16
  src/diffpy.structure.egg-info/dependency_links.txt
17
+ src/diffpy.structure.egg-info/entry_points.txt
17
18
  src/diffpy.structure.egg-info/requires.txt
18
19
  src/diffpy.structure.egg-info/top_level.txt
19
20
  src/diffpy/structure/__init__.py
@@ -0,0 +1,2 @@
1
+ [console_scripts]
2
+ transtru = diffpy.structure.apps.transtru:main