The heahydrideml from mwitman1

heahydrideml's Introduction

Starting point is the cleaned ML-ready HydPARK database: HYDPARK_ML_ready.csv (from https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.9b02971) Pre-extracted MP data is in ElementalH_Ef_MP.csv (to reproduce you will need your own API key) Main jupyter notebook is metal_hydride_ML_v2.ipynb which contains:

Models to reproduce the previous paper (note models need to be retrained from scratch due to file size limitations on free github)
Models trained with augmented data (some new HEA data) and new features extracted from MP
All subsequent analysis and plotting functions to reproduce HEA hydride paper (xxxxx)

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heahydrideml's Issues

cannot install magpie

having difficulty installing magpie
any advice ?

MetalHydrideML$ pip install magpie
Collecting magpie
  Using cached magpie-0.1.0.tar.gz (56 kB)
Collecting argparse==1.2.1
  Using cached argparse-1.2.1.tar.gz (69 kB)
Collecting backports.ssl-match-hostname==3.4.0.2
  Using cached backports.ssl_match_hostname-3.4.0.2.tar.gz (5.2 kB)
Collecting filemagic==1.6
  Using cached filemagic-1.6.tar.gz (16 kB)
Collecting markdown2==2.2.1
  Using cached markdown2-2.2.1.zip (138 kB)
Collecting py-bcrypt==0.4
  Using cached py-bcrypt-0.4.tar.gz (27 kB)
Collecting pyPdf==1.13
  Using cached pyPdf-1.13.tar.gz (35 kB)
Collecting sh==1.09
  Using cached sh-1.09.tar.gz (26 kB)
Collecting tornado==3.2
  Using cached tornado-3.2.tar.gz (400 kB)
Collecting wsgiref==0.1.2
  Using cached wsgiref-0.1.2.zip (37 kB)
    ERROR: Command errored out with exit status 1:
     command: /home/parrot/Documents/MetalHydrideML/venv/bin/python3 -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'/tmp/pip-install-12gf003i/wsgiref_ee8256f61fcf4704ab174bca584d25c1/setup.py'"'"'; __file__='"'"'/tmp/pip-install-12gf003i/wsgiref_ee8256f61fcf4704ab174bca584d25c1/setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' egg_info --egg-base /tmp/pip-pip-egg-info-75sd6kvj
         cwd: /tmp/pip-install-12gf003i/wsgiref_ee8256f61fcf4704ab174bca584d25c1/
    Complete output (8 lines):
    Traceback (most recent call last):
      File "<string>", line 1, in <module>
      File "/tmp/pip-install-12gf003i/wsgiref_ee8256f61fcf4704ab174bca584d25c1/setup.py", line 5, in <module>
        import ez_setup
      File "/tmp/pip-install-12gf003i/wsgiref_ee8256f61fcf4704ab174bca584d25c1/ez_setup/__init__.py", line 170
        print "Setuptools version",version,"or greater has been installed."
              ^
    SyntaxError: Missing parentheses in call to 'print'. Did you mean print("Setuptools version",version,"or greater has been installed.")?
    ----------------------------------------
WARNING: Discarding https://files.pythonhosted.org/packages/41/9e/309259ce8dff8c596e8c26df86dbc4e848b9249fd36797fd60be456f03fc/wsgiref-0.1.2.zip#sha256=c7e610c800957046c04c8014aab8cce8f0b9f0495c8cd349e57c1f7cabf40e79 (from https://pypi.org/simple/wsgiref/). Command errored out with exit status 1: python setup.py egg_info Check the logs for full command output.
Collecting magpie
  Using cached magpie-0.0.7.tar.gz (55 kB)
Collecting Jinja2==2.7.2
  Using cached Jinja2-2.7.2.tar.gz (378 kB)
Collecting MarkupSafe==0.21
  Using cached MarkupSafe-0.21.tar.gz (13 kB)
Collecting Pygments==1.6
  Using cached Pygments-1.6.tar.gz (1.4 MB)
Collecting Sphinx==1.2.2
  Using cached Sphinx-1.2.2-py33-none-any.whl (1.1 MB)
Collecting docutils==0.11
  Using cached docutils-0.11.tar.gz (1.6 MB)
Collecting magpie
  Using cached magpie-0.0.6.tar.gz (54 kB)
  Using cached magpie-0.0.5.tar.gz (57 kB)
  Using cached magpie-0.0.4.tar.gz (57 kB)
  Using cached magpie-0.0.3.tar.gz (56 kB)
  Using cached magpie-0.0.2.tar.gz (55 kB)
  Using cached magpie-0.0.1.tar.gz (55 kB)
ERROR: Cannot install magpie==0.0.1, magpie==0.0.2, magpie==0.0.3, magpie==0.0.4, magpie==0.0.5, magpie==0.0.6, magpie==0.0.7 and magpie==0.1.0 because these package versions have conflicting dependencies.

The conflict is caused by:
    magpie 0.1.0 depends on wsgiref==0.1.2
    magpie 0.0.7 depends on wsgiref==0.1.2
    magpie 0.0.6 depends on wsgiref==0.1.2
    magpie 0.0.5 depends on wsgiref==0.1.2
    magpie 0.0.4 depends on wsgiref==0.1.2
    magpie 0.0.3 depends on wsgiref==0.1.2
    magpie 0.0.2 depends on wsgiref==0.1.2
    magpie 0.0.1 depends on wsgiref==0.1.2

To fix this you could try to:
1. loosen the range of package versions you've specified
2. remove package versions to allow pip attempt to solve the dependency conflict

ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/user_guide/#fixing-conflicting-dependencies

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