Support Ewald #137

Merged

amcadmus merged 44 commits intodeepmodeling:develfrom

Dec 20, 2019

Commits on Aug 28, 2019

add ewald, passed ener and force test
Han Wang
committed

Commits on Oct 16, 2019

Merge branch 'devel' into ewald
Han Wang
committed
add descrption for the printed data
Han Wang
committed

Commits on Oct 17, 2019

implement op ewald_recp, tested force
Han Wang
committed

Commits on Oct 18, 2019

fix bug in ewald, tested virial
Han Wang
committed
Merge branch 'devel' into ewald
Han Wang
committed

Commits on Oct 22, 2019

Merge branch 'devel' into ewald
Han Wang
committed

Commits on Oct 23, 2019

add test for ewald_recp python interface. add test for data type sel
Han Wang
committed

Commits on Oct 27, 2019

fix bug of wrong index in prod virial. more strict virial test
Han Wang
committed

Commits on Oct 28, 2019

implement data modifier, substract long-range interaction from data
Han Wang
committed

Commits on Nov 5, 2019

batch evaluate ewald and correction
Han Wang
committed

Commits on Nov 6, 2019

Merge branch 'devel' into ewald
Han Wang
committed
result of data statisitic (davg, dstd) are private members of descriptor classes
Han Wang
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rename dstat to input_stat. Refactorize the stat data generation
Han Wang
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mv energy shift computation to output data stat of fitting classes
Han Wang
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Commits on Nov 7, 2019

modify data only when the data is asked. save computational cost
Han Wang
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modify batch data on load
Han Wang
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Commits on Nov 8, 2019

infer global polar
Han Wang
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use average eig value as bias of polar fitting
Han Wang
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fix bug. return to old convention of pass merged data to input stat, pass unmerged data to output stat
Han Wang
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add missing test file
Han Wang
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add missing test data
Han Wang
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multi-threading for ewald
Han Wang
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Commits on Nov 9, 2019

Merge branch 'devel' into ewald
Han Wang
committed

Commits on Nov 10, 2019

do not apply polar fitting bias, which does not have effect
Han Wang
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provide stop learning rate and set the decay rate automatically
Han Wang
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Commits on Nov 11, 2019

ewald reciprocal: build computational graph on initialization
Han Wang
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revise test_ewald according to new interface
Han Wang
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expance three fold loop to enable better multi-thread parallelization
Han Wang
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Commits on Nov 16, 2019

add c++ interface for DeepTensor, not tested
Han Wang
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Commits on Nov 20, 2019

fix bugs in DeepTensor. mv common methods of DeepPot and DeepTensor inference to common.h/.cc. fix bugs in DataModifier, EwaldRecp, DeepPot and DeepEval.
Han Wang
committed

Commits on Nov 21, 2019

fix bug in data modifier: order of fcorr should be mapped back
Han Wang
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Commits on Nov 22, 2019

first working version of force modification
Han Wang
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fix bug of over-boundary back map
Han Wang
committed

Commits on Nov 25, 2019

handel the case of nloc_real == 0
Han Wang
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fix bug of excluding empty from nlist
Han Wang
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Commits on Nov 26, 2019

pass name_scope at the interface of DeepTensor and DataModifier
Han Wang
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Commits on Dec 2, 2019

fix bug of make_default_mesh
Han Wang
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simplify atype for eval_modify. sort in eval_modify
Han Wang
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Commits on Dec 3, 2019

fix bug of DataModifier: increase start index of descriptor slicing. add unit test for shuffled data modifier
Han Wang
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Commits on Dec 6, 2019

fix bug of binary search. add source files pppm_dplr, fix_dplr
Han Wang
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remove tmp files after test
Han Wang
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Commits on Dec 8, 2019

change the DataModification: freeze dipole part with name dipole_charge. make the freeze and test work
Han Wang
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Commits on Dec 11, 2019

merge with ewald
Han Wang
committed