diffpy.structure 3.2.0__tar.gz → 3.2.1__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.
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/PKG-INFO +3 -23
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/README.rst +0 -22
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/pyproject.toml +4 -1
- diffpy_structure-3.2.1/requirements/run.txt +2 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy.structure.egg-info/PKG-INFO +3 -23
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy.structure.egg-info/SOURCES.txt +2 -0
- diffpy_structure-3.2.1/src/diffpy.structure.egg-info/requires.txt +2 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/AUTHORS.rst +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/LICENSE.rst +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/LICENSE_DANSE.rst +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/LICENSE_pymmlib.rst +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/MANIFEST.in +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/setup.cfg +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/Structure.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/__init__.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/__init__.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/_legacy_importer.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/apps/__init__.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/apps/anyeye.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/apps/transtru.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/atom.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/expansion/__init__.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/expansion/makeellipsoid.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/expansion/shapeutils.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/expansion/supercell_mod.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/lattice.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/mmlibspacegroups.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/__init__.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/p_auto.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/p_cif.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/p_discus.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/p_pdb.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/p_pdffit.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/p_rawxyz.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/p_xcfg.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/p_xyz.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/parser_index_mod.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/structureparser.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/pdffitstructure.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/sgtbxspacegroups.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/spacegroupmod.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/spacegroups.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/structure.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/structureerrors.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/symmetryutilities.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/utils.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/version.py +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy.structure.egg-info/dependency_links.txt +0 -0
- {diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy.structure.egg-info/top_level.txt +0 -0
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
Metadata-Version: 2.1
|
|
2
2
|
Name: diffpy.structure
|
|
3
|
-
Version: 3.2.
|
|
3
|
+
Version: 3.2.1
|
|
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>
|
|
@@ -27,6 +27,8 @@ License-File: LICENSE.rst
|
|
|
27
27
|
License-File: LICENSE_DANSE.rst
|
|
28
28
|
License-File: LICENSE_pymmlib.rst
|
|
29
29
|
License-File: AUTHORS.rst
|
|
30
|
+
Requires-Dist: numpy<2.0.0
|
|
31
|
+
Requires-Dist: pycifrw
|
|
30
32
|
|
|
31
33
|
|Icon| |title|_
|
|
32
34
|
===============
|
|
@@ -93,28 +95,6 @@ by citing the following paper in your publication:
|
|
|
93
95
|
<http://dx.doi.org/10.1107/S2053273315014473>`__,
|
|
94
96
|
*Acta Crystallogr. A* **71**, 562-568 (2015).
|
|
95
97
|
|
|
96
|
-
Requirements
|
|
97
|
-
------------------------------------------------------------------------
|
|
98
|
-
|
|
99
|
-
The diffpy.structure package requires Python 3.7 or later and
|
|
100
|
-
the following software:
|
|
101
|
-
|
|
102
|
-
* ``setuptools`` - software distribution tools for Python
|
|
103
|
-
* ``NumPy`` - numerical mathematics and fast array operations for Python
|
|
104
|
-
|
|
105
|
-
We recommend to use `Anaconda Python <https://www.anaconda.com/download>`_
|
|
106
|
-
as it allows to install all software dependencies together with
|
|
107
|
-
diffpy.structure. For other Python distributions it is necessary to
|
|
108
|
-
install the required software separately. As an example on Ubuntu
|
|
109
|
-
Linux the required software can be installed with ::
|
|
110
|
-
|
|
111
|
-
sudo aptitude install python3-setuptools python3-numpy
|
|
112
|
-
|
|
113
|
-
diffpy.structure also uses the
|
|
114
|
-
`PyCifRW <https://bitbucket.org/jamesrhester/pycifrw>`_
|
|
115
|
-
library, which is automatically deployed during the
|
|
116
|
-
installation process.
|
|
117
|
-
|
|
118
98
|
Installation
|
|
119
99
|
------------
|
|
120
100
|
|
|
@@ -63,28 +63,6 @@ by citing the following paper in your publication:
|
|
|
63
63
|
<http://dx.doi.org/10.1107/S2053273315014473>`__,
|
|
64
64
|
*Acta Crystallogr. A* **71**, 562-568 (2015).
|
|
65
65
|
|
|
66
|
-
Requirements
|
|
67
|
-
------------------------------------------------------------------------
|
|
68
|
-
|
|
69
|
-
The diffpy.structure package requires Python 3.7 or later and
|
|
70
|
-
the following software:
|
|
71
|
-
|
|
72
|
-
* ``setuptools`` - software distribution tools for Python
|
|
73
|
-
* ``NumPy`` - numerical mathematics and fast array operations for Python
|
|
74
|
-
|
|
75
|
-
We recommend to use `Anaconda Python <https://www.anaconda.com/download>`_
|
|
76
|
-
as it allows to install all software dependencies together with
|
|
77
|
-
diffpy.structure. For other Python distributions it is necessary to
|
|
78
|
-
install the required software separately. As an example on Ubuntu
|
|
79
|
-
Linux the required software can be installed with ::
|
|
80
|
-
|
|
81
|
-
sudo aptitude install python3-setuptools python3-numpy
|
|
82
|
-
|
|
83
|
-
diffpy.structure also uses the
|
|
84
|
-
`PyCifRW <https://bitbucket.org/jamesrhester/pycifrw>`_
|
|
85
|
-
library, which is automatically deployed during the
|
|
86
|
-
installation process.
|
|
87
|
-
|
|
88
66
|
Installation
|
|
89
67
|
------------
|
|
90
68
|
|
|
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
|
|
|
4
4
|
|
|
5
5
|
[project]
|
|
6
6
|
name = "diffpy.structure"
|
|
7
|
-
dynamic=['version']
|
|
7
|
+
dynamic=['version', 'dependencies']
|
|
8
8
|
authors = [
|
|
9
9
|
{ name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
|
|
10
10
|
]
|
|
@@ -48,6 +48,9 @@ include = ["*"] # package names should match these glob patterns (["*"] by defa
|
|
|
48
48
|
exclude = ["diffpy.structure.tests*"] # exclude packages matching these glob patterns (empty by default)
|
|
49
49
|
namespaces = false # to disable scanning PEP 420 namespaces (true by default)
|
|
50
50
|
|
|
51
|
+
[tool.setuptools.dynamic]
|
|
52
|
+
dependencies = {file = ["requirements/run.txt"]}
|
|
53
|
+
|
|
51
54
|
[tool.black]
|
|
52
55
|
line-length = 115
|
|
53
56
|
include = '\.pyi?$'
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
Metadata-Version: 2.1
|
|
2
2
|
Name: diffpy.structure
|
|
3
|
-
Version: 3.2.
|
|
3
|
+
Version: 3.2.1
|
|
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>
|
|
@@ -27,6 +27,8 @@ License-File: LICENSE.rst
|
|
|
27
27
|
License-File: LICENSE_DANSE.rst
|
|
28
28
|
License-File: LICENSE_pymmlib.rst
|
|
29
29
|
License-File: AUTHORS.rst
|
|
30
|
+
Requires-Dist: numpy<2.0.0
|
|
31
|
+
Requires-Dist: pycifrw
|
|
30
32
|
|
|
31
33
|
|Icon| |title|_
|
|
32
34
|
===============
|
|
@@ -93,28 +95,6 @@ by citing the following paper in your publication:
|
|
|
93
95
|
<http://dx.doi.org/10.1107/S2053273315014473>`__,
|
|
94
96
|
*Acta Crystallogr. A* **71**, 562-568 (2015).
|
|
95
97
|
|
|
96
|
-
Requirements
|
|
97
|
-
------------------------------------------------------------------------
|
|
98
|
-
|
|
99
|
-
The diffpy.structure package requires Python 3.7 or later and
|
|
100
|
-
the following software:
|
|
101
|
-
|
|
102
|
-
* ``setuptools`` - software distribution tools for Python
|
|
103
|
-
* ``NumPy`` - numerical mathematics and fast array operations for Python
|
|
104
|
-
|
|
105
|
-
We recommend to use `Anaconda Python <https://www.anaconda.com/download>`_
|
|
106
|
-
as it allows to install all software dependencies together with
|
|
107
|
-
diffpy.structure. For other Python distributions it is necessary to
|
|
108
|
-
install the required software separately. As an example on Ubuntu
|
|
109
|
-
Linux the required software can be installed with ::
|
|
110
|
-
|
|
111
|
-
sudo aptitude install python3-setuptools python3-numpy
|
|
112
|
-
|
|
113
|
-
diffpy.structure also uses the
|
|
114
|
-
`PyCifRW <https://bitbucket.org/jamesrhester/pycifrw>`_
|
|
115
|
-
library, which is automatically deployed during the
|
|
116
|
-
installation process.
|
|
117
|
-
|
|
118
98
|
Installation
|
|
119
99
|
------------
|
|
120
100
|
|
|
@@ -5,11 +5,13 @@ LICENSE_pymmlib.rst
|
|
|
5
5
|
MANIFEST.in
|
|
6
6
|
README.rst
|
|
7
7
|
pyproject.toml
|
|
8
|
+
requirements/run.txt
|
|
8
9
|
src/diffpy/Structure.py
|
|
9
10
|
src/diffpy/__init__.py
|
|
10
11
|
src/diffpy.structure.egg-info/PKG-INFO
|
|
11
12
|
src/diffpy.structure.egg-info/SOURCES.txt
|
|
12
13
|
src/diffpy.structure.egg-info/dependency_links.txt
|
|
14
|
+
src/diffpy.structure.egg-info/requires.txt
|
|
13
15
|
src/diffpy.structure.egg-info/top_level.txt
|
|
14
16
|
src/diffpy/structure/__init__.py
|
|
15
17
|
src/diffpy/structure/_legacy_importer.py
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
{diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/expansion/__init__.py
RENAMED
|
File without changes
|
{diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/expansion/makeellipsoid.py
RENAMED
|
File without changes
|
{diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/expansion/shapeutils.py
RENAMED
|
File without changes
|
{diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/expansion/supercell_mod.py
RENAMED
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
{diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/parser_index_mod.py
RENAMED
|
File without changes
|
{diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy/structure/parsers/structureparser.py
RENAMED
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
{diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy.structure.egg-info/dependency_links.txt
RENAMED
|
File without changes
|
{diffpy_structure-3.2.0 → diffpy_structure-3.2.1}/src/diffpy.structure.egg-info/top_level.txt
RENAMED
|
File without changes
|