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zhubonan / aiida-castep

Interface with AiiDA to automate CASTEP calculations and preserve their provenance.
MIT License
7 stars 3 forks source link

Add utility tool for investigating relaxation #3

Open zhubonan opened 4 years ago

zhubonan commented 4 years ago

Should make a too for quickly investigate relaxations, concatenate the history and present a single trajectory for the entire run.