From 93f47c999d4487f5d3d98a751e2afffd31f15ae9 Mon Sep 17 00:00:00 2001 From: kklmn Date: Thu, 10 Oct 2024 15:19:32 +0200 Subject: [PATCH] 1.5.1 release --- PKG-INFO | 5 +- XAFSmass/XAFSmassQt.py | 15 +- XAFSmass/__init__.py | 6 +- XAFSmass/help/_sources/index.rst.txt | 2 +- XAFSmass/help/_static/basic.css | 24 ++- XAFSmass/help/_static/classic.css | 4 +- XAFSmass/help/_static/doctools.js | 2 +- .../help/_static/documentation_options.js | 5 +- XAFSmass/help/_static/language_data.js | 4 +- XAFSmass/help/_static/pygments.css | 1 + XAFSmass/help/_static/searchtools.js | 191 +++++++++++------- XAFSmass/help/_static/sidebar.js | 2 +- XAFSmass/help/_static/sphinx_highlight.js | 16 +- XAFSmass/help/genindex.html | 27 ++- XAFSmass/help/index.html | 67 +++--- XAFSmass/help/license.html | 31 ++- XAFSmass/help/objects.inv | 2 +- XAFSmass/help/py-modindex.html | 27 ++- XAFSmass/help/search.html | 33 ++- XAFSmass/help/searchindex.js | 2 +- doc/conf.py | 4 +- doc/index.rst | 2 +- setup.py | 2 +- 23 files changed, 281 insertions(+), 193 deletions(-) diff --git a/PKG-INFO b/PKG-INFO index f1cbb83..be80147 100644 --- a/PKG-INFO +++ b/PKG-INFO @@ -1,6 +1,6 @@ Metadata-Version: 2.1 Name: XAFSmass -Version: 1.5.0 +Version: 1.5.1 Summary: A program for calculating the mass of XAFS samples. For synchrotron users. Home-page: http://xafsmass.readthedocs.io Author: Konstantin Klementiev, Roman Chernikov @@ -18,6 +18,9 @@ Classifier: Topic :: Scientific/Engineering :: Physics Classifier: Topic :: Scientific/Engineering :: Visualization Description-Content-Type: text/x-rst License-File: LICENSE.md +Requires-Dist: numpy>=1.8.0 +Requires-Dist: matplotlib>=2.0.0 +Requires-Dist: distro A program for calculating the mass of XAFS [X-ray Absorption Fine Structure] diff --git a/XAFSmass/XAFSmassQt.py b/XAFSmass/XAFSmassQt.py index e4fb55a..650cd0c 100644 --- a/XAFSmass/XAFSmassQt.py +++ b/XAFSmass/XAFSmassQt.py @@ -1,6 +1,6 @@ # -*- coding: utf-8 -*- __author__ = "Konstantin Klementiev, Roman Chernikov" -__date__ = "30 Nov 2023" +__date__ = "10 Oct 2024" import sys import os @@ -261,14 +261,12 @@ def __init__(self, parent=None): self.muTdLabel = QLabel("") self.muTdEdit = QLineEdit() - self.muTdEdit.setPlaceholderText('typ. 2.6') # font = QtGui.QFont(self.font()) # font.setPointSize(font.pointSize()+2) # fm = QtGui.QFontMetrics(font) # self.muTdEdit.setMinimumSize(fm.width("8.88"), fm.height()) self.areaLabel = QLabel("") self.areaEdit = QLineEdit() - self.areaEdit.setPlaceholderText('1.33 for \u230013mm ') # self.areaEdit.setMinimumSize(fm.width("8.88"), fm.height()) self.dmudLabel = QLabel(u"δµd = ") self.dmudEdit = QLineEdit() @@ -282,6 +280,7 @@ def __init__(self, parent=None): self.energyCB.currentIndexChanged.connect(self.energySelected) self.energy = 9029 self.energyCB.lineEdit().setText(str(self.energy)) + self.energyCB.setMaxVisibleItems(25) self.tableLabel = QLabel("f data table:") self.tableCB = QComboBox() @@ -490,22 +489,30 @@ def updateUi(self): self.areaLabel.setText(u"S (cm2) = ") self.resNuLabel.setText(u"ν (mmol) = ") self.resMassLabel.setText("m (mg) = ") + self.muTdEdit.setPlaceholderText('typ. 2.6') + self.areaEdit.setPlaceholderText('1.33 for \u230013mm ') self.resNuLabel.show() self.resNu.show() elif self.what == FOIL: self.areaLabel.setText(u"ρ (g/cm3) = ") self.resMassLabel.setText(u"d (µm) = ") + self.muTdEdit.setPlaceholderText('typ. 2.6') + self.areaEdit.setPlaceholderText('') self.resNuLabel.hide() self.resNu.hide() elif self.what == GAS: self.areaLabel.setText(u"d (cm) = ") self.resMassLabel.setText(u"p (mbar) = ") + self.muTdEdit.setPlaceholderText('(0, 1)') + self.areaEdit.setPlaceholderText('') self.resNuLabel.hide() self.resNu.hide() elif self.what == XCONTENT: self.areaLabel.setText(u"Δµd = ") self.resNuLabel.setText("Nx = ") self.resMassLabel.setText(r"wt%x = ") + self.muTdEdit.setPlaceholderText('') + self.areaEdit.setPlaceholderText('') self.resNuLabel.show() self.resNu.show() @@ -849,7 +856,7 @@ def isWin11():
  • {1[0]}
  • {1[1]} -

    Open source, {2}. Available at PyPI and GitHub

    +

    Open source, {2}. Available on PyPI and GitHub

    Your system:

    @@ -81,7 +80,7 @@

    X

    - + @@ -104,13 +103,13 @@

    Navigation

  • modules |
    • -
  • XAFSmassQt 1.5.0 documentation »
    • +
  • XAFSmassQt 1.5.1 documentation »
  • Index
    • \ No newline at end of file diff --git a/XAFSmass/help/index.html b/XAFSmass/help/index.html index a79300c..36e5f5a 100644 --- a/XAFSmass/help/index.html +++ b/XAFSmass/help/index.html @@ -1,18 +1,17 @@ - - + - + - XAFSmass — XAFSmassQt 1.5.0 documentation - - + XAFSmass — XAFSmassQt 1.5.1 documentation + + - - - + + + @@ -28,7 +27,7 @@

    Navigation

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  • XAFSmass
    • @@ -39,22 +38,22 @@

    Navigation

    -

    XAFSmass

    +

    XAFSmass

    Release:
    -

    1.5.0 DOI

    +

    1.5.1 DOI

    Date:
    -

    Nov 30, 2023

    +

    Oct 10, 2024

    Authors:
    -

    Konstantin Klementiev (MAX IV Laboratory), Roman Chernikov (Canadian Light Source)

    +

    Konstantin Klementiev (MAX IV Laboratory), Roman Chernikov (NSLS-II)

    License:

    Open Source, MIT License

    -

    +

    @@ -68,19 +67,19 @@

    XAFSmass -

    Dependencies

    +

    Dependencies

    numpy, pyparsing and matplotlib are required. Qt must be provided by either PyQt4, PyQt5 or PySide.

    -

    Get XAFSmass

    +

    Get XAFSmass

    XAFSmass is available as source distribution from PyPI or Github. The distribution archive also includes documentation.

    -

    Installation

    +

    Installation

    Unzip the .zip file into a suitable directory and run python XAFSmassQt.py. On Windows, run pythonw XAFSmassQt.py or give it a .pyw extension to suppress the console window.

    @@ -88,14 +87,14 @@

    Installation -

    Citing XAFSmass

    +

    Citing XAFSmass

    Please cite XAFSmass as: K. Klementiev and R. Chernikov, “XAFSmass: a program for calculating the optimal mass of XAFS samples”, J. Phys.: Conf. Ser. 712 (2016) 012008, doi:10.1088/1742-6596/712/1/012008.

    -

    Theoretical references used

    +

    Theoretical references used

    The tabulated scattering factors are taken from Henke et al. (10 eV < E < 30 keV) [Henke], Brennan & Cowan (30 eV < E < 509 keV) [BrCo] and Chantler (11 eV < E < 405 keV) [Chantler].

    @@ -137,9 +136,9 @@

    Theoretical references used -

    Usage

    +

    Usage

    -

    Chemical formula parser

    +

    Chemical formula parser

    The parser understands chemical elements, optionally followed by atomic quantities or weight percentages. A group of atoms can be enclosed in parentheses and assigned a common quantity or wt%. Some examples are given @@ -150,7 +149,7 @@

    Chemical formula parser

    -

    Calculation of mass and absorption step for powder samples

    +

    Calculation of mass and absorption step for powder samples

    Note

    You typically do not need the calculated values at exactly the edge @@ -175,13 +174,13 @@

    Calculation of mass and absorption step for powder samples_images/SNtransm100.png

    -

    Calculation of thickness and absorption step for samples with known density

    +

    Calculation of thickness and absorption step for samples with known density

    Here you can calculate the thickness of the sample with known density (usually, a foil). Commercial foils are highly homogeneous in thickness, so that you may ignore large step jumps and pay attention to the total μd only.

    -

    Calculation of gas pressure for ionization chambers

    +

    Calculation of gas pressure for ionization chambers

    Caution

    For nitrogen, do not forget the 2: N2, not just N!

    @@ -198,9 +197,9 @@

    Calculation of gas pressure for ionization chambers

    -

    Calculation of an unknown elemental concentration

    +

    Calculation of an unknown elemental concentration

    -

    Case 1: You know the composition of the matrix

    +

    Case 1: You know the composition of the matrix

    You need an absorption spectrum taken without the sample (empty spectrum) but with the same state of the ionization chambers. You then subtract it from the spectrum of the sample, e.g. in VIPER, and get a real (i.e. not vertically @@ -209,7 +208,7 @@

    Case 1: You know the composition of the matrix

    -

    Case 2: You know the sample mass and area

    +

    Case 2: You know the sample mass and area

    Determine the edge jump (Δμd). For the pure element find such a value for μTd that the absorption step in the pull-down list be equal to your experimental Δμd. This will give you the mass of the element of interest. Just divide it by @@ -217,7 +216,7 @@

    Case 2: You know the sample mass and area

    -

    Finding the scattering factors f’’

    +

    Finding the scattering factors f’’

    If you need to know the scattering factor f’’ at different energies and/or its jump at an edge (Δf’’), XAFSmass provides a graphical tool for this.

    For example, you may need these values to determine the composition of a binary @@ -277,7 +276,7 @@

    This Page

    rel="nofollow">Show Source - + @@ -300,13 +299,13 @@

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    • \ No newline at end of file diff --git a/XAFSmass/help/license.html b/XAFSmass/help/license.html index d509bba..7dedd61 100644 --- a/XAFSmass/help/license.html +++ b/XAFSmass/help/license.html @@ -1,18 +1,17 @@ - - + - + - The MIT License — XAFSmassQt 1.5.0 documentation - - + The MIT License — XAFSmassQt 1.5.1 documentation + + - - - + + + @@ -27,7 +26,7 @@

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    • @@ -38,7 +37,7 @@

    Navigation

    -

    The MIT License

    +

    The MIT License

    Copyright (c) 2015 Konstantin Klementiev, Roman Chernikov

    Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal @@ -74,7 +73,7 @@

    This Page

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    • \ No newline at end of file diff --git a/XAFSmass/help/objects.inv b/XAFSmass/help/objects.inv index fd2dca7..28d356e 100644 --- a/XAFSmass/help/objects.inv +++ b/XAFSmass/help/objects.inv @@ -1,5 +1,5 @@ # Sphinx inventory version 2 # Project: XAFSmassQt -# Version: 1.5.0 +# Version: 1.5.1 # The remainder of this file is compressed using zlib. xڅ1 0wA*֥ Ttp#꿯zښRv;k2chTc!lu'hT@VH{e5[(?o )+߅jTB:sM'PqwgQC4dQbD`&(>M3~5TLzO,Md=n4ʤ'F \ No newline at end of file diff --git a/XAFSmass/help/py-modindex.html b/XAFSmass/help/py-modindex.html index baf649b..d50b063 100644 --- a/XAFSmass/help/py-modindex.html +++ b/XAFSmass/help/py-modindex.html @@ -1,17 +1,16 @@ - - + - Python Module Index — XAFSmassQt 1.5.0 documentation - - + Python Module Index — XAFSmassQt 1.5.1 documentation + + - - - + + + @@ -29,7 +28,7 @@

    Navigation

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    • @@ -73,7 +72,7 @@

    Python Module Index

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Refer to documentation # for a list of supported languages. diff --git a/doc/index.rst b/doc/index.rst index 0341061..29faad4 100644 --- a/doc/index.rst +++ b/doc/index.rst @@ -8,7 +8,7 @@ XAFSmass :Release: |version| |DOI| :Date: |today| -:Authors: Konstantin Klementiev (MAX IV Laboratory), Roman Chernikov (Canadian Light Source) +:Authors: Konstantin Klementiev (MAX IV Laboratory), Roman Chernikov (NSLS-II) :License: Open Source, :ref:`MIT License ` .. |DOI| image:: https://zenodo.org/badge/54989911.svg diff --git a/setup.py b/setup.py index 577d8f4..38d0c3c 100644 --- a/setup.py +++ b/setup.py @@ -13,7 +13,7 @@ setup( name='XAFSmass', - version='1.5.0', + version='1.5.1', description='A program for calculating the mass of XAFS samples. ' 'For synchrotron users.', long_description=long_description,

    Screenshot1