Installation

The TEMUL Toolkit can be installed easily with PIP (those using Windows may need to download VS C++ Build Tools, see below).

$ pip install temul-toolkit

Then, it can be imported with the name “temul”. For example, to import most of the temul functionality use:

import temul.api as tml

Installation Problems & Notes

  • If installing on Windows, you will need Visual Studio C++ Build Tools. Download it here. After downloading, choose the “C++ Build Tools” Workload and click install.

  • If you want to use the temul.io.write_cif_from_dataframe() function, you will need to install pyCifRW version 4.3. This requires Visual Studio.

  • If you wish to use the temul.simulations or temul.model_refiner modules, you will need to install PyPrismatic. This requires Visual Studio and other dependencies. It is unfortunately not guaranteed to work. If you want to help develop the temul.model_refiner.Model_Refiner, please create an issue and/or a pull request on the TEMUL github.

  • If you’re using any of the functions or classes that require element quantification:

    • navigate to the “temul/external” directory, copy the “atomap_devel_012” folder and paste that in your “site-packages” directory.
    • Then, when using atomap to create sublattices and quantify elements call atomap like this: import atomap_devel_012.api as am.
    • This development version is slowly being folded into the master branch here: https://gitlab.com/atomap/atomap/-/issues/93 and any help or tips on implementation are welcome!