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test: update input parameters in abacus.scf UT#335

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wanghan-iapcm merged 1 commit into
deepmodeling:develfrom
hongriTianqi:abacus_scf
Aug 3, 2022
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test: update input parameters in abacus.scf UT#335
wanghan-iapcm merged 1 commit into
deepmodeling:develfrom
hongriTianqi:abacus_scf

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@hongriTianqi

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update input parameters in abacus.scf UT

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Codecov Report

Merging #335 (5973ffb) into devel (c72b05d) will not change coverage.
The diff coverage is 100.00%.

@@           Coverage Diff           @@
##            devel     #335   +/-   ##
=======================================
  Coverage   82.15%   82.15%           
=======================================
  Files          66       66           
  Lines        5784     5784           
=======================================
  Hits         4752     4752           
  Misses       1032     1032           
Impacted Files Coverage Δ
dpdata/abacus/scf.py 91.10% <100.00%> (ø)

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Could you please explain the change of the keywords? It that due the update of abacus version? Which version are the new keywords compatible to?

@hongriTianqi

hongriTianqi commented Aug 3, 2022

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Could you please explain the change of the keywords? It that due the update of abacus version? Which version are the new keywords compatible to?

OK. Yes, this is due to the update of abacus version. The new keywords are compatible to abacus versions higher than 2.2, since there was important change of input keywords from 2.2 version of abacus. The changed keywords include:
atom_file => stru_file
niter => scf_nmax
smearing => smearing_method
sigma => smearing_sigma
force => cal_force
stress => cal_stress

@wanghan-iapcm wanghan-iapcm merged commit 94368f8 into deepmodeling:devel Aug 3, 2022
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3 participants