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                                            Sian Chen

[bug report] VASP2GRO.exe识别原子质量错误

tamaswells你好，最近使用VASP2GRO.exe时，识别原子质量大于100的元素时出现错误。原因如下：在OUTCAR中POMASS以%6.2f的形式写入，在原子质量大于100时会与前一元素的质量粘连，导致识别错误。示例如下： $ grep POMASS OUTCAR POMASS = 12.01 14.00 63.55195.08 在XDATCAR.top中如下： 48 N 1 MOL N 48 0.0000 14.0000 49 Cu 1 MOL Cu 49 0.0000 63.5519 50 Pt...

[BUG] not support formats otherwise POSCAR when using shuffle_poscar

### Bug summary not support formats otherwise POSCAR when using shuffle_poscar when running dpgen run, an error occured with "abacus/stru" format as sys_configs ```txt nohup: ignoring input INFO:dpgen:-------------------------iter.000000 task 03--------------------------...

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