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View Code? Open in Web Editor NEWJupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
License: BSD 3-Clause "New" or "Revised" License
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
License: BSD 3-Clause "New" or "Revised" License
The 2018-03-09-Reaction Diagram Construction notebook has the line
from pymacy.bim.thermo import ReactionAnalysis
in the first code cell, but I couldn't find a pymacy
package on PyPI. Could you amend the notebook with instructions on how to install that package?
Dependabot couldn't authenticate with https://pypi.python.org/simple/.
You can provide authentication details in your Dependabot dashboard by clicking into the account menu (in the top right) and selecting 'Config variables'.
Add the tutorial for using adsorption.py from the supplementary material of:
Montoya, J. H., & Persson, K. A. (2017). A high-throughput framework for determining adsorption energies on solid surfaces. Npj Computational Materials, 3(1), 14. https://doi.org/10.1038/s41524-017-0017-z
to matgenb. Will take a pedantic approach to discussing the nuances of modelling adsorption.
Using python version 3.7.1 I am trying to use the example for producing pourbaix diagrams.
The first errors I receive when importing the packages and calling "get_pourbaix_entries" are resolved upon recompiling.
ValueError: numpy.ufunc has the wrong size, try recompiling. Expected 192, got 216
I then get the following error upon recompiling the code below:
# Get all pourbaix entries corresponding to the Cu-O-H chemical system.
entries = mpr.get_pourbaix_entries(["Cu"])
ImportError: cannot import name 'LinearAssignment' from 'pymatgen.optimization.linear_assignment' (unknown location)
The 2013-01-01-Bandstructure of NiO.ipynb
is removed in 013e371 but the hyperlink is still kept in the homepage. I'm not sure if this removal is accidental or intended?
Requesting an example notebook of using the transformations framework in pymatgen to create structures with full provenance of how they were generated.
On the 2013-01-01-Bandstructure of NiO.ipynb
notebook 5) Plot Bands and DOS
section
bsdosplot = BSDOSPlotter(
bs_projection="elements",
dos_projection="elements",
vb_energy_range=22,
egrid_interval=2.5,
)
plt = bsdosplot.get_plot(bs, dos=dos) # error of 'BandStructure' object has no attribute 'branches'
Hi, I found that pymatgen has changed a lot change-log, which some modules can not be found in the lastest version. May I request developers update the notebook files for convenience?
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