Batch Calculator for Zeolite synthesis
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README.rst

Batch Calculator

Build Status

Documentation Status

A GUI script based on wxPython for calculating the correct amount of reactants (batch) for a particular zeolite composition given by the molar ratio of its components.

Installation

Prerequisites

If you want to export your calculations to a TeX report and be able to automatically typeset the pdf you should have a TeX distribution installed. If you don't know what TeX is TUG (TeX Users Group) is a good place to start.

Installing from source

Currently the preferred way is to install the package from source and manually setup the link and/or shortcuts if you want an launcher on you desktop.

You can either download the code from the repository and run:

[sudo] pip install batchcalc-x.x.x.tgz

or:

[sudo] easy_install batchcalc-x.x.x.tgz

or clone the repository:

git clone https://github.com/lmmentel/batchcalculator.git

pull the latest version and update:

git pull

then cd to the package directory and run:

[sudo] python setup.py install

If the installation finishes without errors you should be able to start the GUI from the command line by typing:

$ zbc

Changelog

v0.3.0 - November 2016

Features

  • New improved layout, with one output frame and buttons to control scaling
  • New option to store, extract, load and export synthesis recipes
  • First draft of the sphinx based documentation
  • Database with essential components and chemicals for zeolite synthesis already included

Fixes and improvements

  • A lot of internal improvements and fixes with considerable simplifications to the code base

v0.1.2 - October 2014

  • Corrected a bug in the TeX report when rescaling to sample size.
  • Updated the database schema for two tables to remove incompatibilities when working with sqlitebrowser.
  • Updated the chemicals table in the database to include densities, pka, smiles.
  • Added an option to change database in the window for calculating the composition from masses of reactants.
  • Corrected the labels displayed in the ListCtrls.

v0.1.1 - October 2014

  • Switched completely to ObjectListView for all the list-type display widgets, in the main window as well as in all the relevant dialogs. As a consequence all the dependencies on ListCtrl's mixins were dropped.
  • Added a function to calculate the zeolite composition (molar ratios) from the masses of the reactants.
  • Reduced the number of lists displayed in the main window, now there are two panels, input and output, and each has two lists.
  • Added binaries for Windows and Mac OSX for easier installation.
  • Small adjustments to the database.

v0.1.0 - September 2014

  • First stable release!

Documentation

The only piece of documentation beyond the code itself is a slide presentation that can be viewed here. The same slides are also included in the repository files under /doc/slides/uio.no.

Help

If you have some questions, remarks or requests email me at <lmmentel-AT-gmail-DOT-com>.

License

The MIT License (MIT)

Copyright (c) 2014 Lukasz Mentel

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.