The elemd from comprhys

elemd's Introduction

Hi there 👋

🔭 I’m currently working on novel strategies to accellerate computational materials screening and materials discovery using machine learning

💬 Please feel free to ask me about applying Wren, Roost (See inside aviary) or any of my other work. Always on the look out for potential collaborations!

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elemd's Issues

What non-standard libraries are used in the original ElMD implementation?

Curious what is the motivation for this repo.

ModuleNotFoundError: No module named 'ot'

After following the instructions in the README:

(mat_discover_test) C:\Users\sterg\Documents\GitHub\scratch\EleMD>python
Python 3.9.7 | packaged by conda-forge | (default, Sep 
29 2021, 19:15:42) [MSC v.1916 64 bit (AMD64)] on win32Type "help", "copyright", "credits" or "license" for more information.
>>> import EleMD
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "C:\Users\sterg\Documents\GitHub\scratch\EleMD\EleMD\__init__.py", line 1, in <module>
    from EleMD.elemd import EleMD
  File "C:\Users\sterg\Documents\GitHub\scratch\EleMD\EleMD\elemd.py", line 4, in <module>
    from ot import emd2
ModuleNotFoundError: No module named 'ot'

After checking the POT website:

Note that due to a limitation of pip, cython and numpy need to be installed prior to installing POT. This can be done easily with

pip install numpy cython
You can install the toolbox through PyPI with:

pip install POT

After this, I was able to import ot.

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