1.4.4 release

kklmn · Feb 22, 2023 · 15cdb7c · 15cdb7c
1 parent 72ec1e1
commit 15cdb7c
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Showing 13 changed files with 42 additions and 35 deletions.
diff --git a/XAFSmass/XAFSmassCalc.py b/XAFSmass/XAFSmassCalc.py
@@ -8,8 +8,8 @@
 import numpy as np
 from pyparsing import (Suppress, Word, nums, Forward, Group,
                        Optional, OneOrMore, oneOf, ParseResults)
-import materials_simple as rm
-from materials_simple import read_atomic_data
+from . import materials_simple as rm
+from .materials_simple import read_atomic_data
 
 crossSection = 4.208e7  # 2*r_0*c*h*N_A [eV*cm^2/mol]
 R = 8.314510  # J/K/mol={m^3Pa/K/mol}
@@ -133,12 +133,17 @@ def _simple_line(x1, x2, y1, y2):
 
 
 def find_edge_step(E, element):
-    lenArr, dE = 0, 10
+    lenArr, dE, backStep, maxStep = 0, 10, 250, 100
+    step = 0
     while lenArr < 3:
-        mask = np.abs(E - element.E) < (250 + dE)  # eV
+        mask = np.abs(E - element.E) < backStep
         f2 = element.f2[mask]
         ef2 = element.E[mask]
+        backStep += dE  # eV
         lenArr = len(ef2)
+        step += 1
+        if step > maxStep:
+            break
     df2 = np.diff(f2)
     dSigma2 = 0
     f2jump = 0
@@ -151,8 +156,8 @@ def find_edge_step(E, element):
         ef2jump = ef2[iEdge+1]
         dSigma2 = f2jump * crossSection / ef2jump
         sigma2x = f2[iEdge+1] * crossSection / ef2jump
-    except IndexError as e:
-        print(e)
+    except IndexError:
+        # print(e)
         pass
     return dSigma2, f2jump, sigma2x
 

diff --git a/XAFSmass/XAFSmassQt.py b/XAFSmass/XAFSmassQt.py
@@ -1,6 +1,6 @@
 # -*- coding: utf-8 -*-
 __author__ = "Konstantin Klementiev, Roman Chernikov"
-__date__ = "28 Mar 2018"
+__date__ = "22 Feb 2023"
 
 import sys
 import os
@@ -11,8 +11,9 @@
 import matplotlib as mpl
 from matplotlib.figure import Figure
 from pyparsing import ParseBaseException
-import XAFSmassCalc as xc
-from __init__ import (__version__, __author__, __license__)
+sys.path.append(os.path.join('..'))  # analysis:ignore
+from XAFSmass import XAFSmassCalc as xc
+from XAFSmass.__init__ import (__version__, __author__, __license__)
 
 # ==this may help to resolve conflict betwen Qt4 and Qt5=======================
 # mpl.use("Qt4Agg")

diff --git a/XAFSmass/__init__.py b/XAFSmass/__init__.py
@@ -195,12 +195,12 @@
 
 """
 __module__ = "XAFSmass"
-__versioninfo__ = (1, 4, 3)
+__versioninfo__ = (1, 4, 4)
 __version__ = '.'.join(map(str, __versioninfo__))
 __author__ = \
     "Konstantin Klementiev (MAX IV Laboratory), " +\
     "Roman Chernikov (Canadian Light Source)"
 __email__ = \
     "[email protected], [email protected]"
-__date__ = "20 Feb 2023"
+__date__ = "22 Feb 2023"
 __license__ = "MIT license"
diff --git a/XAFSmass/help/_static/documentation_options.js b/XAFSmass/help/_static/documentation_options.js
@@ -1,6 +1,6 @@
 var DOCUMENTATION_OPTIONS = {
     URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'),
-    VERSION: '1.4.3',
+    VERSION: '1.4.4',
     LANGUAGE: 'en',
     COLLAPSE_INDEX: false,
     BUILDER: 'html',

diff --git a/XAFSmass/help/genindex.html b/XAFSmass/help/genindex.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>Index &#8212; XAFSmassQt 1.4.3 documentation</title>
+    <title>Index &#8212; XAFSmassQt 1.4.4 documentation</title>
     <link rel="stylesheet" type="text/css" href="_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="_static/classic.css" />
 
@@ -26,7 +26,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.3 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.4 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">Index</a></li> 
       </ul>
     </div>  
@@ -104,7 +104,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.3 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.4 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">Index</a></li> 
       </ul>
     </div>

diff --git a/XAFSmass/help/index.html b/XAFSmass/help/index.html
@@ -6,7 +6,7 @@
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />
 
-    <title>XAFSmass &#8212; XAFSmassQt 1.4.3 documentation</title>
+    <title>XAFSmass &#8212; XAFSmassQt 1.4.4 documentation</title>
     <link rel="stylesheet" type="text/css" href="_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="_static/classic.css" />
 
@@ -28,7 +28,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="#">XAFSmassQt 1.4.3 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="#">XAFSmassQt 1.4.4 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">XAFSmass</a></li> 
       </ul>
     </div>  
@@ -42,10 +42,10 @@ <h3>Navigation</h3>
 <h1>XAFSmass<a class="headerlink" href="#xafsmass" title="Permalink to this heading">¶</a></h1>
 <dl class="field-list simple">
 <dt class="field-odd">Release<span class="colon">:</span></dt>
-<dd class="field-odd"><p>1.4.3 <a class="reference external" href="https://zenodo.org/badge/latestdoi/54989911"><img alt="DOI" src="https://zenodo.org/badge/54989911.svg" /></a></p>
+<dd class="field-odd"><p>1.4.4 <a class="reference external" href="https://zenodo.org/badge/latestdoi/54989911"><img alt="DOI" src="https://zenodo.org/badge/54989911.svg" /></a></p>
 </dd>
 <dt class="field-even">Date<span class="colon">:</span></dt>
-<dd class="field-even"><p>Feb 20, 2023</p>
+<dd class="field-even"><p>Feb 22, 2023</p>
 </dd>
 <dt class="field-odd">Authors<span class="colon">:</span></dt>
 <dd class="field-odd"><p>Konstantin Klementiev (MAX IV Laboratory), Roman Chernikov (Canadian Light Source)</p>
@@ -300,7 +300,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="#">XAFSmassQt 1.4.3 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="#">XAFSmassQt 1.4.4 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">XAFSmass</a></li> 
       </ul>
     </div>

diff --git a/XAFSmass/help/license.html b/XAFSmass/help/license.html
@@ -6,7 +6,7 @@
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />
 
-    <title>The MIT License &#8212; XAFSmassQt 1.4.3 documentation</title>
+    <title>The MIT License &#8212; XAFSmassQt 1.4.4 documentation</title>
     <link rel="stylesheet" type="text/css" href="_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="_static/classic.css" />
 
@@ -27,7 +27,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.3 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.4 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">The MIT License</a></li> 
       </ul>
     </div>  
@@ -97,7 +97,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.3 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.4 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">The MIT License</a></li> 
       </ul>
     </div>

diff --git a/XAFSmass/help/objects.inv b/XAFSmass/help/objects.inv
@@ -1,5 +1,5 @@
 # Sphinx inventory version 2
 # Project: XAFSmassQt
-# Version: 1.4.3
+# Version: 1.4.4
 # The remainder of this file is compressed using zlib.
 xڅ�1�0�w�A�*��֥ Ttp�#���꿯zښR�v���;��k�2c��hTc��!lu��'hT��@�VH��{e�5[���(�?o�	��)+�߅jT��B�:sM�'P�qw�gQ���C�4�d�Q�b�D`&�(���>�M���3�~��5�TL�z�O,���Md=n�4ʤ�'�F����
diff --git a/XAFSmass/help/py-modindex.html b/XAFSmass/help/py-modindex.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>Python Module Index &#8212; XAFSmassQt 1.4.3 documentation</title>
+    <title>Python Module Index &#8212; XAFSmassQt 1.4.4 documentation</title>
     <link rel="stylesheet" type="text/css" href="_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="_static/classic.css" />
 
@@ -29,7 +29,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="#" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.3 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.4 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">Python Module Index</a></li> 
       </ul>
     </div>  
@@ -96,7 +96,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="#" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.3 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.4 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">Python Module Index</a></li> 
       </ul>
     </div>

diff --git a/XAFSmass/help/search.html b/XAFSmass/help/search.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>Search &#8212; XAFSmassQt 1.4.3 documentation</title>
+    <title>Search &#8212; XAFSmassQt 1.4.4 documentation</title>
     <link rel="stylesheet" type="text/css" href="_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="_static/classic.css" />
 
@@ -32,7 +32,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.3 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.4 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">Search</a></li> 
       </ul>
     </div>  
@@ -95,7 +95,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.3 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">XAFSmassQt 1.4.4 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">Search</a></li> 
       </ul>
     </div>

diff --git a/XAFSmass/help/searchindex.js b/XAFSmass/help/searchindex.js
diff --git a/doc/conf.py b/doc/conf.py
@@ -52,9 +52,9 @@
 # built documents.
 #
 # The short X.Y version.
-version = '1.4.3'
+version = '1.4.4'
 # The full version, including alpha/beta/rc tags.
-release = '1.4.3'
+release = '1.4.4'
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

diff --git a/setup.py b/setup.py
@@ -13,17 +13,18 @@
 
 setup(
     name='XAFSmass',
-    version='1.4.2',
+    version='1.4.4',
     description='A program for calculating the mass of XAFS samples. '
                 'For synchrotron users.',
     long_description=long_description,
+    long_description_content_type='text/x-rst',
     author='Konstantin Klementiev, Roman Chernikov',
     author_email='[email protected], [email protected]',
     url='http://xafsmass.readthedocs.io',
     platforms='OS Independent',
     license='MIT License',
     keywords='',
-    zip_safe=True,
+    zip_safe=False,
     packages=['XAFSmass'],
     package_data={'XAFSmass': ['data/*.*', 'help/*.*', 'help/_images/*.*',
                                'help/_images/math/*.*', 'help/_sources/*.*',