1.0.1

This release fixes an issue that prevented topas_tools from being installed from pypi.

1.0.0

This version of topas_tools works with Python 3.9 and higher.

You can now download and install topas_tools from pypi directly into your conda environment:

conda create -n topas_tools -c conda-forge cctbx-base
conda activate topas_tools
pip install topas_tools

Topas tools

These are set of small scripts and tools that were developed to help with structure refinement (of zeolites in particular) using the program TOPAS.

This version updates the documentation and makes the installation compatible with 2021 using conda.

Topas tools

Installation on Windows

Dependencies:
python 2.7.11 (x64)
numpy 1.10.0b1 (attached)
scipy 0.16.0 (attached)
CCTBX

1. Install Python
   Run python-2.7.11.amd64.msi
   Make sure to click "Add python.exe to Path", and to restart/relog so that changes take effect.
2. Install scipy & numpy
   pip install .\scipy-0.16.0-cp27-none-win_amd64.whl
pip install .\numpy-1.10.0b1-cp27-none-win_amd64.whl
3. Install matplotlib & pandas
   pip install matplotlib
pip install pandas
4. Install CCTBX:
   Unzip cctbx_mini-0.1.0-x64.zip
   Run setup_win.bat or run python setup.py install
5. Install topas_tools:
   Unzip topas_tools-0.1.2.zip
   Run setup_win.bat or run python setup.py install
   You can use ./bin/topasdiff.bat as a shortcut for the topasdiff gui

The alternative is to get the .whl files from here:
http://www.lfd.uci.edu/~gohlke/pythonlibs/#numpy
http://www.lfd.uci.edu/~gohlke/pythonlibs/#scipy
http://www.lfd.uci.edu/~gohlke/pythonlibs/#matplotlib
http://www.lfd.uci.edu/~gohlke/pythonlibs/#pandas