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TrinitroCat merged 1 commit into from
Apr 18, 2026
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Update README.md #12

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2 changes: 2 additions & 0 deletions README.md
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Expand Up @@ -332,6 +332,8 @@ STRICT_LOAD: !!bool true # whether to strictly load model parameter
REDIRECT: !!bool true # whether output training logs to `OUTPUT_PATH` or directly print on screen.
SAVE_PREDICTIONS: !!bool true # only for predictions. Whether output predictions to a dump file.
###DATA_TYPE: !!str BS # Literal['POSCAR', 'OUTCAR', 'CIF', 'ASE_TRAJ', 'BS', 'OPT', 'MD']. BS is the build-in structures format obtained by `Structures().save(...)`
CHK_SAVE_PATH: your/model/checkpoint/file/path/to/save
CHK_SAVE_POSTFIX: your_saved_chk_file_suffix
###DATA_PATH: !!str /your/data/path # the path of data used for calculation. if training, it will be viewed as the training set.
###DATA_NAME_SELECTOR: !!str ".*$" # regular express to select data names. Only matched name will be finally load.
###FSDATA_PATH: !!str your/final/state/data/path # used for calc. requiring both initial and final states, e.g., CI-NEB
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