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issp-center-dev / abICS

ab-Initio Configuration Sampling tool kit (abICS)
https://www.pasums.issp.u-tokyo.ac.jp/abics/en
GNU General Public License v3.0
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perturb only unfixed components #15

Closed yomichi closed 4 years ago

yomichi commented 4 years ago

Structure.perturb is replaced with model_setup.perturb_structure, where only unfixed components will be perturbed

skasamatsu commented 4 years ago

Sorry for being late; I checked that it works at least for fixing base_structure atoms

skasamatsu commented 4 years ago

@yomichi I realized that this perturbs way too much compared to pymatgen's Structure.perturb().

yomichi commented 4 years ago

@skasamatsu Hmm, I misunderstood the implementation in pymatgen. I will fix.