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Merge recent development on devel to master #311

Merged
merged 78 commits into from
Dec 21, 2020
Merged

Merge recent development on devel to master #311

merged 78 commits into from
Dec 21, 2020

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amcadmus
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denghuilu and others added 30 commits September 7, 2020 18:35
@denghuilu
Merge pull request #22 from deepmodeling/devel
8625e85 
devel update
device independence for deepmd-kit
d8b3921 
1. device independence for deepmd-kit
2. fix some potential bugs with cuda code
3. replace concat with gemm to calculate the descriptor after the embedding net
use standard operator style
b55309f
use standard styles for custome operators
4dd842c
@amcadmus
Merge pull request #254 from denghuilu/devel
df6126b 
device independence for deepmd-kit
global_polar: print loss not normalized by sqrt(natoms). add dp test …
a3f467e 
…for global_polar
correct way of getting site package path
c9fd68d
@njzjz
set RPATH to $ORIGIN
173afe5
@amcadmus
Merge pull request #263 from njzjz/install_path
edbe49c 
set RPATH to $ORIGIN
@marian-code
enable setting test size individually for each system
2039b43
@marian-code
add ability to parse yaml config files
45849aa
@marian-code
added script to convert json to yaml
faae175
@marian-code
fix failing test_get_test
af3867a
@marian-code
some small alterations to better preserve the original logic of the code
265c559
@marian-code
added test for json yaml equality
9806168
@marian-code
minor bugfix
865a1f4
@marian-code
trigger new travis build
373b0ae
@amcadmus
Merge branch 'master' into yaml_support
a461221
@amcadmus
Merge pull request #271 from marian-code/yaml_support
0e956cb 
Yaml configuration file support
@marian-code
add info about yaml to docs and parser
ad3cb19
@marian-code
Merge branch 'yaml_support' of github.com:marian-code/deepmd-kit into…
ddeae14 
… yaml_support
@marian-code
added script to convert json to yaml
3553e26
@marian-code
added test for json yaml equality
2f6e77c
@marian-code
minor bugfix
2c5bd32
@amcadmus
Merge pull request #275 from marian-code/yaml_support
b38b829 
Yaml support bugfix
change default rcut_smth
4df0eae
change energy loss type from std to ener
db25786
add type_one_side to se_r
ffc8cbd
@marian-code
resolve requested changes
44b889c 
clear the confusion caused by adding python style comments to json file
fix the bug when getting an NoneType value
b576caa
Han Wang and others added 28 commits October 19, 2020 23:48
doc generated by updated dargs
cacf428
better way of checking and normalizing data
17f0479
@amcadmus
Merge pull request #242 from njzjz/tf2.3
b5c307b 
bump tensorflow version to 2.3
fix bug in polar doc
e764da1
@njzjz
bump docker version in README
f0fe085
@amcadmus
Merge pull request #285 from deepmodeling/docker
dfe3cbf 
bump docker version in README
merge with upstream/devel
c7f58f6
update doc
2ef41c3
add hyperlinks
55baecf
revise the source for hyperlink
1e483c9
@amcadmus
Merge pull request #289 from amcadmus/devel
a84db43 
Improved documentation.
@njzjz
allow ntypes_model > ntypes_data (fix #261)
b0b62b0 
Usually, the type number of the model should be equal to that of the data
However, nt_model > nt_data should be allowed, since users may only want to
train using a dataset that only have some of elements
@njzjz
use sphinx to build docs
35b6eae
@njzjz
update docs
106ab31
@njzjz
add requirements for docs
0f6bc0f
@njzjz
requirements.txt resolves relative path to cwd...
f450c46
@njzjz
install tf; move docs require to setup.py
9268223
@njzjz
overrides Read the Doc's default conf
6c68f8e 
https://stackoverflow.com/questions/56336234/build-fail-sphinx-error-contents-rst-not-found
@njzjz
add overflow for pre
d537243
@amcadmus
Merge pull request #295 from njzjz/master
dc8469c 
merge master to devel
@amcadmus
Merge pull request #296 from njzjz/ntypes
5d5b1ff 
allow ntypes_model > ntypes_data (fix #261)
@amcadmus
Merge pull request #297 from njzjz/docs
bf1f001 
use sphinx to build documents
@marian-code
fix error in definition of numb_test possible type
e90d33d 
numb_test can be input as str, int, or list not only list
@amcadmus
Merge pull request #299 from marian-code/patch-1
b96112e 
fix error in definition of numb_test possible type
compatible to lammps stable_29Oct2020
0b4101f
@amcadmus
Merge pull request #302 from amcadmus/devel
a741845 
compatible to lammps stable_29Oct2020
@njzjz
add documentation link to readme
5165c2a
@amcadmus
Merge pull request #303 from njzjz/njzjz-patch-3
698cf3a 
add documentation link to readme
@amcadmus amcadmus merged commit a2cb6c6 into master Dec 21, 2020
gzq942560379 pushed a commit to HPC-AI-Team/deepmd-kit that referenced this pull request Sep 2, 2021
@amcadmus
Merge pull request deepmodeling#311 from deepmodeling/devel
4f29cf6 
Merge recent development on devel to master
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4 participants
@amcadmus @denghuilu @njzjz @marian-code