Merge devel into master#1047

Merged

amcadmus merged 735 commits intodeepmodeling:masterfrom

amcadmus:master

Aug 28, 2021

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Commits on Apr 17, 2021

Commits on Apr 19, 2021

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Commits on Apr 21, 2021

fix bug of using old name se_a, changed to se_e2_a
Han Wang
committed
fix bugs in UT
Han Wang
committed
Merge pull request #547 from amcadmus/devel
amcadmus
authored

Commits on Apr 25, 2021

Commits on Apr 27, 2021

Commits on Apr 28, 2021

refact fit/ener.py, add UT for atom_ener, fix zero divider bug in se_a
Han Wang
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add support for type embedding in fitting. fix bugs in fit/ener.py
Han Wang
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extend the input dim of embedding net
Han Wang
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Commits on Apr 29, 2021

Merge remote-tracking branch 'upstream/devel' into devel
Han Wang
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add support for type embedding
Han Wang
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update doc for input parameters
Han Wang
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add doc for type_embed, fix bug
Han Wang
committed

Commits on Apr 30, 2021

add UT for type_one_side
Han Wang
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Commits on May 1, 2021

Merge pull request #581 from amcadmus/devel
amcadmus
authored

Commits on May 4, 2021

Commits on May 6, 2021

UT for std calculations
Han Wang
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Commits on May 7, 2021

refact the impl. of std and relative std
Han Wang
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impl model deviation of virial
Han Wang
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support relative model deviation for virial
Han Wang
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fix bug: declaration of all_virial should be available to all precisions
Han Wang
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Commits on May 8, 2021

Commits on May 9, 2021

Commits on May 10, 2021

Merge Tensor Loss Training and Polar Normalization (#593)
YWolfeee
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Commits on May 11, 2021

Commits on May 14, 2021

Commits on May 15, 2021

fix spell mistake (#638)
njzjz
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Commits on May 18, 2021

Commits on May 24, 2021

add an example of C++ inference to doc (#652)
njzjz
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Commits on May 26, 2021

Add instructions for i-PI (#660)

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Commits on May 29, 2021

Added doc for netsize setting, num_nodes specification, and sel setting in doc/troubleshooting/ (#657)
tuoping
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Commits on May 31, 2021

fix issue 668 (#680)
denghuilu
authored

Commits on Jun 1, 2021

fix bug in op definition prod_virial_grad_multi_device.cc. (#685)

amcadmus
and
Han Wang
authored
Add ROCM support for DEEPMD (#656)

galeselee
and
amcadmus
authored

Commits on Jun 2, 2021

Fix uniform random seed (#691)

amcadmus
and
Han Wang
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Commits on Jun 3, 2021

Doc api cc (#663)

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Commits on Jun 4, 2021

add op unittests for prod_force, prod_virial, prod_force_grad and prod_virial_grad (#703)
iProzd
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Commits on Jun 5, 2021

fix bug of adding int to a None random seed (#705)

amcadmus
and
Han Wang
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update the doc for training input (#706)

amcadmus
and
Han Wang
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Commits on Jun 9, 2021

fix bug: reuse the zero layer rather than building a new one (#714)

amcadmus
and
Han Wang
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Sync gitee (#707)
tuoping
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Commits on Jun 14, 2021

Commits on Jun 15, 2021

Commits on Jun 17, 2021

remove `-std=c++17` for cuda<=10 (#759)
njzjz
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Commits on Jun 18, 2021

only add inputs_zero node if atom_ener exists (#766)
njzjz
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Commits on Jun 19, 2021

Commits on Jun 20, 2021

Add a more detailed introduction for model compression (#772)
denghuilu
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Commits on Jun 22, 2021

Commits on Jun 26, 2021

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Commits on Jul 1, 2021

Commits on Jul 4, 2021

`NOT_LOADABLE` should be `tuple` (#825)
njzjz
authored

Commits on Jul 6, 2021

fix bug 824 and Synchronize updates to CUDA cod (#828)
galeselee
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Commits on Jul 7, 2021

speedup tabulate cuda kernel by reducing shm using (#830)
darelbeida
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Commits on Jul 8, 2021

Commits on Jul 9, 2021

automatically determine the `sel` from the training data. (#831)

amcadmus
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Han Wang
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Commits on Jul 11, 2021

Commits on Jul 13, 2021

also convert input v1 to v2 for dp compress (#844)
njzjz
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Commits on Jul 15, 2021

Commits on Jul 19, 2021

remove cub include for CUDA>=11 (#866)
njzjz
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Commits on Jul 22, 2021

Add Errcheck after every kernel function runs And merge redundant code (#855)
galeselee
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Commits on Jul 26, 2021

Fix the empty neighbor distance array in neighbor_stat.py (#882)
nicklin96
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Commits on Jul 28, 2021

adapt changes to auditwheel directory in manylinux (#889)
njzjz
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Commits on Jul 29, 2021

Update getting-started.md (#898)
Ye Ding
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Commits on Jul 30, 2021

Commits on Jul 31, 2021

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Commits on Aug 6, 2021

Commits on Aug 8, 2021

add lammps compute style for atomic deep tensor (#927)

amcadmus
and
Han Wang
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Commits on Aug 9, 2021

Commits on Aug 10, 2021

Commits on Aug 11, 2021

add model compression support for models without training script (#948)
denghuilu
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Commits on Aug 12, 2021

Commits on Aug 13, 2021

update type embedding doc (#967)
yhliu918
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Commits on Aug 14, 2021

add code comment for InputNlist struct (#968)
denghuilu
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Commits on Aug 15, 2021

[ImgBot] Optimize images (#970)

njzjz
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ImgBotApp
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Commits on Aug 16, 2021

update contributors (#975)

amcadmus
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Han Wang
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refactor docs (#952)

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remove bare `except` and limit the `try` clause (#977)
njzjz
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Commits on Aug 17, 2021

fix python cmake error (#976)
denghuilu
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Commits on Aug 18, 2021

add an example of `nopbc` and related docs (#994)
njzjz
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Commits on Aug 19, 2021

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Commits on Aug 27, 2021