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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" |
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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 |
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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) |
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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. | |
""" |
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""" | |
This example prints out VASP inputs for an MP structure. | |
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: |
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