.. _development:

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`findTDE` Development (To-Do)
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`findTDE` WIP
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* add ability to perform single displacement simulation
* add in VASP ML utility
* change how lammps ff is copied -> don't copy just put in inp or specify path elsewhere
* add variable energy change between runs
* add verbose/debug option
* edit convergence such that kinetic energy is never negative

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vasp_vel_write.py
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* change name to just vel_write?

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multi_tde.py
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* problem appears in LAMMPS execution now on Roar Collab
* move examples to an example doc

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tde_analysis.py
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* remove built in requirement for ga 34/etc., require input for specific things
* 1 atom displacement at a time
* examples with lines for GaN displacements to copy-paste for auto analysis

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defect_analysis.py
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* remove built in dphi dtheta for averaging TDEs
* double check defect type checking
* rework defect location analysis

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cli.py
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* build out functionalities for single, multiple TDE determinations