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Python wrappers for THERMOCALC software for phase equilibrium modelling.

Project description


tawnycalc provides tools for the orchestration of thermocalc simulations from a Python environment.

This package operates as a high level wrapper to thermocalc, allowing users to configure, execute and analyse their models. Generally models will be configured in one of two ways:

  1. Utilise existing thermocalc setup scripts. In this case tawnycalc will read in the existing input files and present them as Python objects for further modification. This is useful for where you have an existing model that you would like to control from Python.

  2. Start from scratch. Here the user will generate the entire configuration required for thermocalc from within Python. This workflow consolidates your entire model configuration to the Python environment which may provide a more streamlined experience.

Once configured satisfactorily, execution is performed as follows:

  1. tawnycalc utilises the current Context configuration to generate thermocalc input files. These files are generated in either a temporary or user specified location

  2. A sub-process is spawned which executes thermocalc against the generated input files.

The results of the thermocalc execution are then parsed by tawnycalc and provided as Python objects for analysis. The user may use the results to determine the input configuration for further thermocalc executions.

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tawnycalc-0.4.1.tar.gz (1.2 MB view hashes)

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