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INSTALLING.rst

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Installation Instructions

Pycalphad is best installed by using Anaconda. Release versions of pycalphad are available on PyPI, however pycalphad depends on the externally developed Ipopt and SymEngine libraries for numerical optimization and symbolic calculations and must be installed separately in order to install pycalphad from PyPI. For this reason, it is strongly recommended to use the Anaconda Python distribution to install pycalphad, rather than using pip.

Anaconda

For all Windows, macOS and Linux platforms, it is recommended to use Anaconda to install the latest release of pycalphad. Anaconda is a scientific Python distribution by Anaconda, Inc. It provides good support for various scientific packages and otherwise challenging to install packages.

To install pycalphad from Anaconda

  1. Download and install Anaconda
  2. From the Anaconda Prompt (Windows) or a terminal emulator (macOS and Linux) run conda install -c pycalphad -c conda-forge pycalphad

Development Versions (Advanced Users)

Installing a development version of pycalphad will allow the latest changes and features in pycalphad to be used by running the bleeding edge version of the code, even if those changes have not been released in a tagged version to PyPI or Anaconda.

Running the development versions allows pycalphad to be run directly from the modifiable source code, so you can add new features and contribute them back to the project.

Installing

To install the latest development version of pycalphad, run from the Anaconda Prompt (Windows) or a terminal emulator (macOS or Linux):

  1. Install pycalphad and the conda-forge C and C++ compilers conda install -c pycalphad -c conda-forge c-compiler cxx-compiler pycalphad
  2. Remove the installed pycalphad package so the development version can be installed conda remove --force pycalphad
  3. Get the pycalphad source git clone https://github.com/pycalphad/pycalphad.git pycalphad/ (or download from https://github.com/pycalphad/pycalphad)
  4. Go to the top level directory of the package cd pycalphad
  5. Run pip install -e .

Updating

By default, the development version installed will track the latest changes in the develop branch of pycalphad, tracked on GitHub. Two steps need to be performed to update the code: modifying/updating the source code and compiling any changes in the Cython files.

To update the code in the current branch to the latest changes on GitHub, the changes are pulled from GitHub by running git pull from the Anaconda Prompt or terminal emulator.

To switch to a different branch, e.g. master (which tracks the latest released version) or another feature branch, run git checkout <branch>, where <branch> is the name of the branch to checkout, such as master (without the brackets < and >).

The Cython files can be recompiled by running python setup.py build_ext --inplace from the top level pycalphad directory which contains the setup.py file.

Troubleshooting

During installation

IpStdCInterface.h: No such file or directory

During installation via pip, the error src/cyipopt.c:239:29: fatal error: IpStdCInterface.h: No such file or directory indicates that the headers for Ipopt library cannot be found when trying to install cyipopt.

The library Ipopt is a new dependency in pycalphad 0.6 and requires installation of an external library not available on PyPI. This error message means Ipopt is either not installed or not in your PATH. Ipopt installation instructions are available at https://www.coin-or.org/Ipopt/documentation/node10.html.

To continue installation via pip:

  1. Install Ipopt
  2. Download the cyipopt package source from https://github.com/matthias-k/cyipopt
  3. Install the downloaded cyipopt package. You may need to add the directories containing Ipopt header files and libraries as IPOPT_INCLUDE_DIRS and IPOPT_LIB_DIRS in the setup.py file.

However, users (especially users on Windows) are strongly encouraged to use the Anaconda installation instructions for pycalphad instead. conda install pycalphad and conda update pycalphad will automatically install Ipopt on all platforms.

After installation

TypeError: argument is not an mpz during a calculation

This is an upstream bug in sympy, where floats are unable to be pickled. The fix has been completed, but not yet released. While the fix is not released, removing the gmpy2 package from their Python environment (e.g. conda remove --force gmpy2) will fix the error. Alternatively, setting the environment variable MPMATH_NOGMPY to a non-zero value will fix the error.