diffpy.structure 3.2.2rc0__py3-none-any.whl → 3.2.3__py3-none-any.whl

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Files changed (11) hide show
  1. diffpy/structure/apps/anyeye.py +1 -1
  2. {diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/AUTHORS.rst +1 -0
  3. {diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/LICENSE.rst +1 -1
  4. {diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/LICENSE_DANSE.rst +2 -2
  5. {diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/LICENSE_pymmlib.rst +1 -1
  6. {diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/METADATA +18 -14
  7. {diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/RECORD +10 -10
  8. {diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/WHEEL +1 -1
  9. diffpy.structure-3.2.3.dist-info/entry_points.txt +2 -0
  10. diffpy/Structure.py +0 -35
  11. {diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/top_level.txt +0 -0
diffpy/structure/apps/anyeye.py CHANGED
@@ -265,7 +265,7 @@ def main():
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  spawnargs = (pd["viewer"], pd["viewer"], pd["tmpfile"], env)
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  # load strufile in atomeye
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  if pd["watch"]:
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- signal.signal(signal.SIGCLD, signalHandler)
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+ signal.signal(signal.SIGCHLD, signalHandler)
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  os.spawnlpe(os.P_NOWAIT, *spawnargs)
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  watchStructureFile(pd)
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  else:
{diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/AUTHORS.rst RENAMED
@@ -1,6 +1,7 @@
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  Authors
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  =======
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+ Billinge Group and community contributors,
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  Pavol Juhas,
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  Christopher L. Farrow,
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  Xiaohao Yang,
{diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/LICENSE.rst RENAMED
@@ -15,7 +15,7 @@ Copyright (c) 2014, Australian Synchrotron Research Program Inc., ("ASRP")
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  Copyright (c) 2014-2019, Brookhaven Science Associates, Brookhaven National Laboratory
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- Copyright (c) 2024, The Trustees of Columbia University in the City of New York.
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+ Copyright (c) 2024, The Trustees of Columbia University in the City of New York.
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  All rights reserved.
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  The "DiffPy-CMI" is distributed subject to the following license conditions:
{diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/LICENSE_DANSE.rst RENAMED
@@ -9,13 +9,13 @@ Copyright 2006-2007, Board of Trustees of Michigan State University,
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  Copyright 2008-2012, The Trustees of Columbia University in the
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  City of New York. (Copyright holder indicated in each source file).
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- Copyright (c) 2024, The Trustees of Columbia University in the City of New York.
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+ Copyright (c) 2024, The Trustees of Columbia University in the City of New York.
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  All rights reserved.
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  For more information please visit the project web-page:
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  http://www.diffpy.org/
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-
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+
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  or email Prof. Simon Billinge at sb2896@columbia.edu
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  Redistribution and use in source and binary forms, with or without
{diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/LICENSE_pymmlib.rst RENAMED
@@ -1,5 +1,5 @@
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  .. code-block:: text
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-
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+
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  The Artistic License 2.0
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  Copyright (c) 2000-2006, The Perl Foundation.
{diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: diffpy.structure
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- Version: 3.2.2rc0
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+ Version: 3.2.3
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  Summary: Crystal structure container and parsers for structure formats.
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  Author-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
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  Maintainer-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
@@ -21,7 +21,7 @@ Classifier: Programming Language :: Python :: 3.11
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  Classifier: Programming Language :: Python :: 3.12
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  Classifier: Topic :: Scientific/Engineering :: Physics
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  Classifier: Topic :: Scientific/Engineering :: Chemistry
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- Requires-Python: >=3.10
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+ Requires-Python: <3.13,>=3.10
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  Description-Content-Type: text/x-rst
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  License-File: LICENSE.rst
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  License-File: LICENSE_DANSE.rst
@@ -47,8 +47,8 @@ Requires-Dist: pycifrw
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  .. |Black| image:: https://img.shields.io/badge/code_style-black-black
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  :target: https://github.com/psf/black
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- .. |CI| image:: https://github.com/diffpy/diffpy.structure/actions/workflows/main.yml/badge.svg
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- :target: https://github.com/diffpy/diffpy.structure/actions/workflows/main.yml
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+ .. |CI| image:: https://github.com/diffpy/diffpy.structure/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg
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+ :target: https://github.com/diffpy/diffpy.structure/actions/workflows/matrix-and-codecov-on-merge-to-main.yml
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  .. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.structure/branch/main/graph/badge.svg
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  :target: https://codecov.io/gh/diffpy/diffpy.structure
@@ -79,6 +79,7 @@ of symmetry constraints for atom positions and displacement parameters.
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  diffpy.structure includes definitions of all space groups in over 500
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  symmetry settings.
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+
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  For more information about the diffpy.structure library, please consult our `online documentation <https://diffpy.github.io/diffpy.structure>`_.
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  Citation
@@ -109,20 +110,18 @@ To add "conda-forge" to the conda channels, run the following in a terminal. ::
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  We want to install our packages in a suitable conda environment.
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  The following creates and activates a new environment named ``diffpy.structure_env`` ::
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- conda create -n diffpy.structure_env python=3
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+ conda create -n diffpy.structure_env diffpy.structure
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  conda activate diffpy.structure_env
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- Then, to fully install ``diffpy.structure`` in our active environment, run ::
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-
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- conda install diffpy.structure
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+ To confirm that the installation was successful, type ::
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- Another option is to use ``pip`` to download and install the latest release from
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- `Python Package Index <https://pypi.python.org>`_.
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- To install using ``pip`` into your ``diffpy.structure_env`` environment, we will also have to install dependencies ::
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+ python -c "import diffpy.structure; print(diffpy.structure.__version__)"
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- pip install -r https://raw.githubusercontent.com/diffpy/diffpy.structure/main/requirements/run.txt
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+ The output should print the latest version displayed on the badges above.
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- and then install the package ::
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+ If the above does not work, you can use ``pip`` to download and install the latest release from
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+ `Python Package Index <https://pypi.python.org>`_.
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+ To install using ``pip`` into your ``diffpy.structure_env`` environment, type ::
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  pip install diffpy.structure
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@@ -132,12 +131,17 @@ and run the following ::
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  pip install .
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+ Getting Started
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+ ---------------
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+
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+ You may consult our `online documentation <https://diffpy.github.io/diffpy.structure>`_ for tutorials and API references.
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+
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  Support and Contribute
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  ----------------------
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  `Diffpy user group <https://groups.google.com/g/diffpy-users>`_ is the discussion forum for general questions and discussions about the use of diffpy.structure. Please join the diffpy.structure users community by joining the Google group. The diffpy.structure project welcomes your expertise and enthusiasm!
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- If you see a bug or want to request a feature, please `report it as an issue <https://github.com/diffpy/diffpy.structure/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.structure/pulls>`_. You can also post it to the `Diffpy user group <https://groups.google.com/g/diffpy-users>`_.
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+ If you see a bug or want to request a feature, please `report it as an issue <https://github.com/diffpy/diffpy.structure/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.structure/pulls>`_. You can also post it to the `Diffpy user group <https://groups.google.com/g/diffpy-users>`_.
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  Feel free to fork the project and contribute. To install diffpy.structure
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  in a development mode, with its sources being directly used by Python
{diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/RECORD RENAMED
@@ -1,4 +1,3 @@
1
- diffpy/Structure.py,sha256=qBWWvx2GV65SJqgS6qK933SDfZc1yUQCBtJpW_wFqj8,1005
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1
  diffpy/__init__.py,sha256=WntnKrzS4hxw7YDYxwU-2hCJYNSFBf3gvjbPOrci0dk,673
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  diffpy/structure/__init__.py,sha256=EPy-CMdt1GkwzPmFs6vBPFjxygb-xMCsrxZMEEnrODo,2600
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  diffpy/structure/_legacy_importer.py,sha256=IXoPovMWIEY7tQTp1prTjICudfiVsR_Blmae-zDcHKA,2574
@@ -15,7 +14,7 @@ diffpy/structure/symmetryutilities.py,sha256=jxR8Sxp7Fw8seSX_8y8GgrbfpVadj4_leXF
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  diffpy/structure/utils.py,sha256=IMgzeIPg0WOIVeACpg2YZX4wL0NZhu_tZRuGctSmLuM,3320
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  diffpy/structure/version.py,sha256=SZtloZcpk7K1AnEKzefhXcEjxiJI6uXue0_3kQz_fp8,845
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  diffpy/structure/apps/__init__.py,sha256=8_LEH7mLoHMV1JWCV8g6ROTQVUap2QbYIvF11s5_Fts,595
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- diffpy/structure/apps/anyeye.py,sha256=DFWDAw7MKwyVAGK8Ysqlz3_EDJQFgsnjqbZtFTa_4d8,8031
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+ diffpy/structure/apps/anyeye.py,sha256=eWghHY-4tZPo0d82OnntMk9b6L7bQrPOoTwC7PILJp4,8032
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  diffpy/structure/apps/transtru.py,sha256=VUfjEwefSsF-ca16Rq6rjtCw24-P-hybyLMS_6y2qZ4,3655
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  diffpy/structure/expansion/__init__.py,sha256=lgVDh9UxVR63lDl0trCBt042Rw3nNzPGnuWna45nTms,870
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  diffpy/structure/expansion/makeellipsoid.py,sha256=R8dhKtRW6KxdeectCI39PyRTLpNFUFvj6M5UWVvify8,3456
@@ -32,11 +31,12 @@ diffpy/structure/parsers/p_xcfg.py,sha256=QIaaq30FoRnZwYIlAsLUMVRWGPoQaivRwMPWqX
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  diffpy/structure/parsers/p_xyz.py,sha256=PDmkc_MyHRP5wqJsHxxa7W4bce60YHhkurUrmrhU8Ks,5017
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  diffpy/structure/parsers/parser_index_mod.py,sha256=QWwV0tPpbIlk2i-gwR6MlKkUF0H05lGzO0yBq5nPOxk,3045
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  diffpy/structure/parsers/structureparser.py,sha256=p6eXkziF0sBOR6p9tyfvs8O6D9oRqETrr_v54h3C5mg,2254
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- diffpy.structure-3.2.2rc0.dist-info/AUTHORS.rst,sha256=-15SGTrM2oMYIlTjqw81R2YKVMvWepQGgrG00jJWK44,212
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- diffpy.structure-3.2.2rc0.dist-info/LICENSE.rst,sha256=nXbHfaJU5pWBgoiK0ed_aJDs1icKfjV7bJwOZl-BaV0,6007
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- diffpy.structure-3.2.2rc0.dist-info/LICENSE_DANSE.rst,sha256=BC6IAe60b_BSdb-hI0GulJ5uPAu-RvuYdI8GKYtNL4U,2282
38
- diffpy.structure-3.2.2rc0.dist-info/LICENSE_pymmlib.rst,sha256=eLh3rsGOgX3byYIbQlJ2jeGbpvjYK_7p25Dn6W7Gw_M,9599
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- diffpy.structure-3.2.2rc0.dist-info/METADATA,sha256=AiVKMQ-bbB_NgqV7bknlA9aZpIYH67RxbolB5CGLnRI,7789
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- diffpy.structure-3.2.2rc0.dist-info/WHEEL,sha256=GV9aMThwP_4oNCtvEC2ec3qUYutgWeAzklro_0m4WJQ,91
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- diffpy.structure-3.2.2rc0.dist-info/top_level.txt,sha256=34qLZyi9mxikpHepVDTMHrrNbe8VoOuz3ShYeiWA7KA,7
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- diffpy.structure-3.2.2rc0.dist-info/RECORD,,
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+ diffpy.structure-3.2.3.dist-info/AUTHORS.rst,sha256=PH7xKOE6eZ60_LSn4IugF1w-9O2TWHJBBBC6WuiBXIg,255
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+ diffpy.structure-3.2.3.dist-info/LICENSE.rst,sha256=cewTuMX5-lzPdcCj6s5_YeJvPbc3ZyUHZJg5FB7nlIs,6006
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+ diffpy.structure-3.2.3.dist-info/LICENSE_DANSE.rst,sha256=O0_g4iEt4vJzr3XfLnqISKgR6bBXXE1EWDGXZUMkgGM,2277
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+ diffpy.structure-3.2.3.dist-info/LICENSE_pymmlib.rst,sha256=9RJGn2ZWB4NaWRh8AE8nefdlKDEENs0EBFBk3D2YAas,9591
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+ diffpy.structure-3.2.3.dist-info/METADATA,sha256=bTe0Sa9lr71O-_3oLhqdf1WhT3bPIjhbG5IJDutNdrs,7951
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+ diffpy.structure-3.2.3.dist-info/WHEEL,sha256=OVMc5UfuAQiSplgO0_WdW7vXVGAt9Hdd6qtN4HotdyA,91
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+ diffpy.structure-3.2.3.dist-info/entry_points.txt,sha256=nZfNAHRiWWZojxJz1NSIxiKERWBL437Xscb-WLL6JkM,65
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+ diffpy.structure-3.2.3.dist-info/top_level.txt,sha256=34qLZyi9mxikpHepVDTMHrrNbe8VoOuz3ShYeiWA7KA,7
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+ diffpy.structure-3.2.3.dist-info/RECORD,,
{diffpy.structure-3.2.2rc0.dist-info → diffpy.structure-3.2.3.dist-info}/WHEEL RENAMED
@@ -1,5 +1,5 @@
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  Wheel-Version: 1.0
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- Generator: setuptools (75.1.0)
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+ Generator: setuptools (75.2.0)
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  Root-Is-Purelib: true
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  Tag: py3-none-any
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diffpy.structure-3.2.3.dist-info/entry_points.txt ADDED
@@ -0,0 +1,2 @@
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+ [console_scripts]
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+ transtru = diffpy.structure.apps.transtru:main
diffpy/Structure.py DELETED
@@ -1,35 +0,0 @@
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- #!/usr/bin/env python
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- ##############################################################################
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- #
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- # diffpy.structure Complex Modeling Initiative
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- # (c) 2017 Brookhaven Science Associates,
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- # Brookhaven National Laboratory.
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- # All rights reserved.
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- #
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- # File coded by: Pavol Juhas
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- #
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- # See AUTHORS.txt for a list of people who contributed.
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- # See LICENSE.txt for license information.
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- #
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- ##############################################################################
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-
16
- """Support import of old camel-case module names with `DeprecationWarning`.
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-
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- The imported camel-case modules are aliases for the current module
19
- instances. Their `__name__` attributes are thus all in lower-case.
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-
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- Warning
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- -------
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- This module is deprecated and will be removed in the future.
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- """
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-
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-
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- import sys
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-
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- # install legacy import hooks
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- import diffpy.structure._legacy_importer
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-
32
- # replace this module with the new one
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- sys.modules["diffpy.Structure"] = diffpy.structure
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-
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- # End of file