Anubhav Jain computron

## print_corrections.py
"""
This example prints out the corrections applied by a Compatibility scheme
(e.g., MaterialsProjectCompatibility) in order to improve the accuracy of reaction energies
and phase diagrams.


To run this example, you should:

* have pymatgen (www.pymatgen.org) installed
* obtain a Materials Project API key (https://www.materialsproject.org/open)

## get_dos_csv.py
from pymatgen import MPRester, Spin, Element


def print_dos_data(dos):
    print("The Fermi energy is {}".format(dos.efermi))

    cols = ["energy", "total_dos", "up_dos", "down_dos"]
    energies = dos.energies
    total_dos = dos.get_densities()  # note that you can also get smeaered densities using a different function
    up_dos = dos.get_densities(Spin.up)

## BulkModulus.ipynb

      
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                computron
                / BulkModulus.ipynb
            
            
              Created
              November 30, 2016 19:10
            
              
                Demo: Bulk modulus prediction with MatMiner
              
          
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## esdr_scopus_to_endnote.py
from scopus import ScopusAuthor, ScopusAbstract

AUTHOR_SCOPUS_ID = """
Sumanjeet Kaur, 15071548400
Sean Lubner, 55895288700
Fuduo Ma, 55390403200
Ravi Prasher, 7004221271
Peiyuan Yu, 56412335300
Vivek Subramanian, 56504639000
David Suich, 55804751900

## Matminer_bulkmodulus.ipynb

      
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                computron
                / Matminer_bulkmodulus.ipynb
            
            
              Last active
              January 21, 2018 01:32
            
              
                An introductory tutorial for matminer that involves data mining bulk modulus
              
          
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## oxidative_stability.py
from pymatgen import Composition, Element, MPRester
from pymatgen.analysis.phase_diagram import PhaseDiagram

if __name__ == "__main__":

    # stuff the user needs to set
    MAPI_KEY = None
    FORMULA = "FeP2"
    OPEN_ELEMENT = "O"

## print_structures.py
"""
This example prints out structure(s) by MP id, by formula, or by chemical system

To run this example, you should:

* have pymatgen (www.pymatgen.org) installed
* obtain a Materials Project API key (https://www.materialsproject.org/open)
* paste that API key in the MAPI_KEY variable below, e.g. MAPI_KEY = "foobar1234"

as well as:

## fireworks-vasp_demo.py
from fireworks import Firework
from fireworks.core.firework import Workflow
from fireworks_vasp.tasks import WriteVaspInputTask, VaspCustodianTask, VaspAnalyzeTask
from pymatgen.matproj.rest import MPRester

"""
This demo shows how one can use the fireworks-vasp codebase. It runs only a single VASP job.
To run multiple VASP jobs in a workflow, one needs to pass the directory information between
jobs such that input files can be copied.
"""

## co_authors.py
"""
OVERVIEW: This script will automatically export a list of all your co-authors and
their institutions to an Excel file based on information already in the Scopus database.

LIMITATIONS:
1. Only up to 150 collaborators are supported by Scopus.
2. Sometimes, you want to filter by collaborators for only the last 4 years. Unfortunately,
there is no simple way to do this.

INSTRUCTIONS:

## co_authors_v2.py
# Thanks to Shyam Dwaraknath!
# Make sure you have an API to SCOPUS set up

from pandas import DataFrame
from pybliometrics.scopus import AuthorRetrieval

author_number = 7404463800  # enter your Scopus author number here, look up on Scopus Author Search (free) https://www.scopus.com/freelookup/form/author.uri
au = AuthorRetrieval(author_number)
coauthors = DataFrame(au.get_coauthors())
	"""
	This example prints out the corrections applied by a Compatibility scheme
	(e.g., MaterialsProjectCompatibility) in order to improve the accuracy of reaction energies
	and phase diagrams.


	To run this example, you should:

	* have pymatgen (www.pymatgen.org) installed
	* obtain a Materials Project API key (https://www.materialsproject.org/open)
	from pymatgen import MPRester, Spin, Element


	def print_dos_data(dos):
	print("The Fermi energy is {}".format(dos.efermi))

	cols = ["energy", "total_dos", "up_dos", "down_dos"]
	energies = dos.energies
	total_dos = dos.get_densities() # note that you can also get smeaered densities using a different function
	up_dos = dos.get_densities(Spin.up)
	from scopus import ScopusAuthor, ScopusAbstract

	AUTHOR_SCOPUS_ID = """
	Sumanjeet Kaur, 15071548400
	Sean Lubner, 55895288700
	Fuduo Ma, 55390403200
	Ravi Prasher, 7004221271
	Peiyuan Yu, 56412335300
	Vivek Subramanian, 56504639000
	David Suich, 55804751900
	from pymatgen import Composition, Element, MPRester
	from pymatgen.analysis.phase_diagram import PhaseDiagram

	if __name__ == "__main__":

	# stuff the user needs to set
	MAPI_KEY = None
	FORMULA = "FeP2"
	OPEN_ELEMENT = "O"
	"""
	This example prints out structure(s) by MP id, by formula, or by chemical system

	To run this example, you should:

	* have pymatgen (www.pymatgen.org) installed
	* obtain a Materials Project API key (https://www.materialsproject.org/open)
	* paste that API key in the MAPI_KEY variable below, e.g. MAPI_KEY = "foobar1234"

	as well as:
	from fireworks import Firework
	from fireworks.core.firework import Workflow
	from fireworks_vasp.tasks import WriteVaspInputTask, VaspCustodianTask, VaspAnalyzeTask
	from pymatgen.matproj.rest import MPRester

	"""
	This demo shows how one can use the fireworks-vasp codebase. It runs only a single VASP job.
	To run multiple VASP jobs in a workflow, one needs to pass the directory information between
	jobs such that input files can be copied.
	"""
	"""
	OVERVIEW: This script will automatically export a list of all your co-authors and
	their institutions to an Excel file based on information already in the Scopus database.

	LIMITATIONS:
	1. Only up to 150 collaborators are supported by Scopus.
	2. Sometimes, you want to filter by collaborators for only the last 4 years. Unfortunately,
	there is no simple way to do this.

	INSTRUCTIONS:
	# Thanks to Shyam Dwaraknath!
	# Make sure you have an API to SCOPUS set up

	from pandas import DataFrame
	from pybliometrics.scopus import AuthorRetrieval

	author_number = 7404463800 # enter your Scopus author number here, look up on Scopus Author Search (free) https://www.scopus.com/freelookup/form/author.uri
	au = AuthorRetrieval(author_number)
	coauthors = DataFrame(au.get_coauthors())