materialsproject/gbml

Gradient Boosting Machine-Locfit: A GBM framework using local regresssion via Locfit.

Gradient Boosting Machine-Locfit: A GBM framework using local regresssion via Locfit. For information on Locfit see: http://ect.bell-labs.com/sl/project/locfit/index.html

This package offers predictions for bulk and shear moduli given material descriptors and training data.

Citing

de Jong M, Chen W, Notestine R, Persson K, Ceder G, Jain A, Asta M, Gamst A. "A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds." Scientific Reports 6: 34256 (2016) | doi:10.1038/srep34256.

gbml's Issues

raise exception for bad material_id

Instead of returning (None, None, None).

gbml/gbml/elasticity.py

Line 279 in ed22985

return (None, None, None) # material_id not properly specified

Add `six` to install requirments

For python2 compatibility. It's included in pymatgen, but should be explicit.

take out extra mprester close

remove mprester close
https://github.com/materialsproject/gbml/blob/master/gbml/elasticity.py#L226

Does elasticity.predict_k_g actually work?

I can python setup.py install on my Mac, but when I e.g.

from gbml import elasticity
elasticity.API_KEY = "<MY MP API KEY>"
elasticity.predict_k_g('mp-2340')

I get

mp-2340
Problem opening input file: /Users/dwinston/.virtualenvs/mp/lib/python2.7/site-packages/gbml-1.0-py2.7-macosx-10.10-x86_64.egg/gbml/data/gbml-K-v1.00.data
---------------------------------------------------------------------------
SystemError                               Traceback (most recent call last)
<ipython-input-5-0bd4330d290c> in <module>()
----> 1 elasticity.predict_k_g('mp-2340')

/Users/dwinston/.virtualenvs/mp/lib/python2.7/site-packages/gbml-1.0-py2.7-macosx-10.10-x86_64.egg/gbml/elasticity.pyc in predict_k_g(material_id)
    251         return (None, None, None)  # material_id not properly specified
    252
--> 253     (material_id_list, k_list, g_list, caveats_list) = predict_k_g_list([material_id])
    254
    255     if material_id_list is None:

/Users/dwinston/.virtualenvs/mp/lib/python2.7/site-packages/gbml-1.0-py2.7-macosx-10.10-x86_64.egg/gbml/elasticity.pyc in predict_k_g_list(material_id_list)
    221         k_filename = os.path.join(os.path.dirname(__file__),DATAFILE_K)
    222         g_filename = os.path.join(os.path.dirname(__file__),DATAFILE_G)
--> 223         gbml.core.predict(k_filename, num_predictions, k_descriptors, k_predictions)
    224         gbml.core.predict(g_filename, num_predictions, g_descriptors, g_predictions)
    225

SystemError: error return without exception set

@shreddd are you able to get gbml running on your Mac, or did you install on Linux only?

Python 3 compatibility

It would be good to be able to use gbml with Python 3, since Python 2.x is being deprecated over the next year or two (new numpy releases are only supporting Py3 from 2019 for example). @rnotestine, would it be possible to add Py3 support?

It looks like Py_InitModule has been replaced, instructions for how to port the C interface to support Python 3 are here: https://docs.python.org/3/howto/cporting.html Unfortunately, my C isn't very good, or I'd do this myself.