refactor the code #40

Merged

amcadmus merged 34 commits intodeepmodeling:develfrom

amcadmus:master

Jul 12, 2019

Commits on Jun 17, 2019

New features: interpolation with tabulated potential, frame parameter, python interface, unit tests. merge with the private repo.
Han Wang
committed

Commits on Jun 18, 2019

grad in one shared lib
Han Wang
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human readable input/output shape
Han Wang
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infer nframes, simpified models. only compatible to higher versions of tf
Han Wang
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git ignore output files in lmp and train examples
Han Wang
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Commits on Jun 20, 2019

implement radial only smooth descriptor
Han Wang
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Commits on Jun 21, 2019

new variable name convention
Han Wang
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implement models in seperate classes, add tests for them
Han Wang
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split model and trainer
Han Wang
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Commits on Jun 23, 2019

implement model se_r and se_ar
Han Wang
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remove outdated assertion
Linfeng Zhang
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virtual env should not use system packages
Han Wang
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Commits on Jun 27, 2019

seperate DescrptSeA from ModelSeA
Han Wang
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seperate descrptors and energy fitting from model
Han Wang
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update tests, add json for se_r
Han Wang
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new parameter convention
Han Wang
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Commits on Jun 28, 2019

rearrange examples
Han Wang
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make short-range table work
Han Wang
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bug fixing: fparam does not work with multiple atom types
Han Wang
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bug fixing: srtab testing conficting namescope
Han Wang
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add unittest for fparam test
Han Wang
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ignore build dirs
Han Wang
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Commits on Jul 3, 2019

merge cherry-pick rm train/Test.py
Han Wang
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Commits on Jul 11, 2019

fix bug in setup
Han Wang
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rename norot -> se_a
Han Wang
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change name norot -> se_a
Han Wang
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Commits on Jul 12, 2019

build_interaction -> build
Han Wang
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seperate loss and learning rate from trainer
Han Wang
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change version format
Han Wang
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rm outdated test
Han Wang
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add example for short-range tab
Han Wang
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add example for fparam
Han Wang
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Merge branch 'rename'
Han Wang
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mv data/water to data/
Han Wang
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