implement descriptor plugin; pass params to Descriptor#1118
implement descriptor plugin; pass params to Descriptor#1118amcadmus merged 6 commits intodeepmodeling:develfrom
Descriptor#1118Conversation
deepmd/descriptor/se_ar.py
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| @Descriptor.register("se_ar") | ||
| class DescrptSeAR (Descriptor): | ||
| def __init__ (self, jdata): | ||
| def __init__ (self, **jdata): |
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This change actually introduces a bug, DescrptSeAR because takes dict as input.
DescrptSeAR is replace by DescrptHybrid.
Now deepmd-kit does not accept the descriptor type "se_ar", so we can safely remove it
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Ok, I've reverted changes to DescrptSeAR.
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Can we directly remove this file?
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Yes we can. Remember also remove it UT.
Codecov Report
@@ Coverage Diff @@
## devel #1118 +/- ##
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+ Coverage 75.46% 75.66% +0.19%
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Files 88 88
Lines 7036 7034 -2
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+ Hits 5310 5322 +12
+ Misses 1726 1712 -14
Continue to review full report at Codecov.
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This fixes a typo in deepmodeling#1118.
4 participants
This PR adds plugin systems to descriptors. It's aimed to make deepmd-kit become a framework with any new or old descriptors.
This PR also adds support to pass parameters to
Descriptorclass, i.e.descript = Descriptor(type="se_e2_a", rcut=6., rcut_smth=0.5, sel=[50]), which is aimed to make it possible to build models with Python instead of command lines.The next goal is to do the same thing to fittings, models, et al.
Also, I am going to write an example and maybe implement BPNN or other third-party descriptors.