bug fix #650
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bug fix #650
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added 2 commits
February 23, 2022 03:30
…nd automatic sel label generation
wanghan-iapcm
approved these changes
Feb 23, 2022
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Two fixes
(1) run.py automatically add 'seed' label to descriptor section of the training input. This conflicts with the 'loc_frame' descriptor in DP2.
(2) The input generator of PWSCF should convert "K_POINTS { automatic } \n 1 1 1 0 0 0" to "K_POINTS gamma". The latter switches on the gamma-only algorithm that is two times faster.