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Preprocessing notebook #51

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sakim8048 wants to merge 2 commits into master from preprocessing

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sakim8048 commented Oct 25, 2024 •

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Preprocessing notebook and preprocessing.py created:

This will do

lattice parameter optimization and analysis
energy cutoff convergence test based on the optimized lattice parameters
k-point convergence test with optimized cutoff energy parameter
Convergence test results will be analyzed and plotted to visualize the convergence

Further work needed:

Wiring fireworks
Test with different softwares
Generate unique site list

Detailed descriptions will be updated.

sakim8048 added 2 commits

October 25, 2024 09:53


          create preprocessing class

e11eee4


          Create Preprocessing notebook

60ef60a

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