Installation on bare Python

[Fernando Inaoka Okigami]

Hi all!

I'm starting to play in this field and would like to do a pycalphad installation on a bare Python instead of using Anaconda. The reason for that is portability and interconnection with existing code.

Can someone please let me know the steps? The pure pip install does not work at all.

Thanks in advance!

[brandon...@gmail.com]

Hi Fernando,

In order for pycalphad to be installed with pip, you would need 

1. A working C/C++ compiler to compile the native code extensions that pycalphad uses for performance

2. A compiled and working symengine to link against when compiling pycalphad (wheels are available, so this should not be much trouble)

3. A compiled and working ipopt/cyipopt to link against (see https://pypi.org/project/ipopt/). This will be difficult, since you need to bring your own working ipopt binary (see from the COIN-OR project here http://www.coin-or.org/download/binary/Ipopt/). There are no wheels available and this is the tricky step in getting everything working. In fact, the ipopt page in pypi.org strongly recommends using Anaconda as well, for this reason. 

In summary, installing everything via pip/PyPI is possible, but difficult and not recommended. It is also much more difficult for us to help support you and debug issues you may have, since we as developers also use the Anaconda-provided packages. 

That being said, it should be possible to install pycalphad via Anaconda and then install any packages you trying to integrate pycalphad into, even if they are not available via Anaconda and you need to install them from PyPI using pip or install them from a package on your local machine. 

Please feel free to follow up here or on Gitter (https://gitter.im/pycalphad/pycalphad) if you have any further questions!

Thank you,

Brandon Bocklund

On Oct 15, 2020, at 4:25 PM, Fernando Inaoka Okigami <fern...@okigami.com> wrote:



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[Fernando Inaoka Okigami]

Hi Brandon, 

Thank you for the detailed explanation. 

To give you a better reason why I need to do that is because I'm making a connection between welding simulation and pycalphad. 

We want to be able to predict phases, calculate correct diffusion and estimate thermomechanical properties of the materials being joined. 

The software itself for the welding simulation (Simufact) has already a python interpreter and does not allow for calling external libraries. So I need to install pycalphad on it directly. 

I'll follow your recommendations below and see how far I can get. 

Thanks again, 

- Fernando Okigami