Devel update#21

Merged

iProzd merged 194 commits intoiProzd:develfrom

deepmodeling:devel

Jan 30, 2022

Commits on Dec 21, 2020

Merge pull request #311 from deepmodeling/devel
amcadmus
authored

Commits on Dec 22, 2020

bug fixing: not displacing input doc on github
Han Wang
committed
bug fixing: not displaying input doc on github
Han Wang
committed
Merge branch 'master' of github.com:amcadmus/deepmd-kit
Han Wang
committed
Merge pull request #312 from amcadmus/master
amcadmus
authored

Commits on Jan 1, 2021

Commits on Jan 12, 2021

fix bug of compulsory key `loss`
Han Wang
committed
fix bug of compulsory lable requirement
Han Wang
committed
add notice for the consistency of the tf version
Han Wang
committed
Merge pull request #327 from amcadmus/master
amcadmus
authored

Commits on Jan 26, 2021

Commits on Jan 27, 2021

fix a potential bug
denghuilu
committed

Commits on Jan 28, 2021

Merge pull request #334 from denghuilu/master
amcadmus
authored

Commits on Jan 29, 2021

fix an error in stress by ase interface
hsulab
committed

Commits on Feb 1, 2021

Merge pull request #338 from hsulab/fixAseCalculatorStress
amcadmus
authored

Commits on Feb 4, 2021

Commits on Mar 1, 2021

Commits on Mar 2, 2021

print message to std:cerr and return rather than assertion.
Han Wang
committed
set `restartinfo` to 0.
Han Wang
committed

Commits on Mar 3, 2021

Commits on Mar 8, 2021

fix bug of illegal device memory access
denghuilu
committed

Commits on Mar 11, 2021

Merge pull request #407 from denghuilu/master
amcadmus
authored

Commits on Mar 19, 2021

Commits on Mar 24, 2021

Commits on Mar 25, 2021

Commits on Mar 26, 2021

Update issue templates
tuoping
authored

Commits on Mar 28, 2021

Update issue templates
tuoping
authored

Commits on Apr 1, 2021

Commits on Apr 15, 2021

Merge pull request #24 from deepmodeling/master
denghuilu
authored

Commits on Apr 19, 2021

Do not find protobuf for python
njzjz
committed

Commits on Apr 20, 2021

Commits on Apr 24, 2021

Commits on Apr 25, 2021

Merge pull request #564 from njzjz/badges
amcadmus
authored

Commits on May 9, 2021

fix issue #598

Han Wang
authored and
njzjz
committed

Commits on May 12, 2021

Commits on May 18, 2021

append to out_file when LAMMPS restarts (#641)
njzjz
authored

Commits on May 25, 2021

Commits on May 29, 2021

Commits on Aug 8, 2021

add aliases to Arguments (#932)
njzjz
authored

Commits on Aug 9, 2021

fix a typo in #932 (#934)
njzjz
authored
rm `load_ckpt` (#936)

amcadmus
and
Han Wang
authored

Commits on Aug 26, 2021

Fix typo: CMAKE_COMPILER_IS_GNUCXX (#1038) (#1041)

njzjz
and
caic99
authored

Commits on Aug 27, 2021

merge devel into master
Han Wang
committed
change to almostEqual in UT to avoid difference at FP precision
Han Wang
committed

Commits on Aug 28, 2021

Merge pull request #1047 from amcadmus/master
amcadmus
authored

Commits on Sep 8, 2021

Commits on Sep 10, 2021

Commits on Sep 11, 2021

Commits on Sep 12, 2021

Commits on Sep 13, 2021

use https for mirror_gitee; do not run on forks (#1130)
njzjz
authored

Commits on Sep 15, 2021

move horovod installation to installation part (#1147)
njzjz
authored

Commits on Sep 17, 2021

Commits on Sep 21, 2021

Commits on Sep 24, 2021

Commits on Sep 25, 2021

Update DP+GROMACS in README.md (#1169)
Ericwang6
authored

Commits on Sep 26, 2021

Commits on Sep 28, 2021

move AutoBatchSize from dp test to DeepPot.eval (#1173)
njzjz
authored

Commits on Sep 29, 2021

Merge pull request #1177 from deepmodeling/devel
amcadmus
authored

Commits on Sep 30, 2021

bump default LAMMPS version to `stable_29Sep2021` (#1176)
njzjz
authored

Commits on Oct 4, 2021

doc for LAMMPS plugin: install library into `lib` (#1184)
njzjz
authored

Commits on Oct 8, 2021

enable RTD build for pdf and epub (#1191)
njzjz
authored

Commits on Oct 9, 2021

add `start_pref_pf` and `limit_pref_pf` to `loss` Argument (#1200)
njzjz
authored

Commits on Oct 13, 2021

Fix the bug when type_map has only one element (#1196)
marian-code
authored

Commits on Oct 14, 2021

Commits on Oct 15, 2021

fix single precision error (#1212)
denghuilu
authored

Commits on Oct 19, 2021

Model compression for se-t descriptor (#1225)

wanghan-iapcm
and
denghuilu
authored

Commits on Oct 21, 2021

enable model compression for dipole and polar type fitting net (#1228)
denghuilu
authored

Commits on Oct 25, 2021

Commits on Oct 26, 2021

Fix compress training bug within the dp train --init-frz-model interface (#1233)
denghuilu
authored

Commits on Oct 27, 2021

skip musllinux build
njzjz
committed

Commits on Oct 30, 2021

fix Python bugs of loc_frame descriptor (#1253)
njzjz
authored

Commits on Nov 2, 2021

fix bug of loc_frame descriptor when using lammps (#1255)

amcadmus
and
Han Wang
authored

Commits on Nov 4, 2021

Update transfer.py (#1246)
ZhengdQin
authored

Commits on Nov 10, 2021

Commits on Nov 11, 2021

Commits on Nov 15, 2021

Added all activation functions for model compression. (#1283)
liangadam
authored

Commits on Nov 19, 2021

change googletest from master to main (#1292)
njzjz
authored

Commits on Nov 21, 2021

updata_deepmd_input when compress (#1297)
njzjz
authored

Commits on Nov 22, 2021

update guidelines for the number of threads (#1291)
njzjz
authored
fix typo updata->update (#1301)

wanghan-iapcm
and
Han Wang
authored

Commits on Nov 27, 2021

Commits on Nov 29, 2021

Commits on Nov 30, 2021

add an error message to compress/freeze (#1319)
njzjz
authored

Commits on Dec 1, 2021

redirect `print_summary` to LAMMPS log (#1324)
njzjz
authored

Commits on Dec 2, 2021

Commits on Dec 3, 2021

fix a typo in install_lammps.md (#1328)
njzjz
authored

Commits on Dec 14, 2021

prevents rcut_smth larger than rcut (#1354)
njzjz
authored

Commits on Dec 15, 2021

Fix cell and virial transpose bug in dp_ipi (#1353)
njzjz
authored

Commits on Dec 19, 2021

enable OpenMP for `prod_force` and `prod_virial` (#1360)
njzjz
authored

Commits on Dec 21, 2021

Commits on Dec 23, 2021

Commits on Dec 24, 2021

explicitly set neighbor request to full in compute deeptensor/atom to fix bug #1381 (#1382)
Yi-FanLi
authored

Commits on Dec 28, 2021

fix NameError (#1385)
njzjz
authored

Commits on Dec 31, 2021

fix network precision under specific situation (#1391)
njzjz
authored

Commits on Jan 2, 2022

Commits on Jan 7, 2022

fix nvcc warning when using cuda-11.x toolkit (#1401)
denghuilu
authored

Commits on Jan 10, 2022

bump LAMMPS version to `stable_29Sep2021_update2` (#1279)
njzjz
authored

Commits on Jan 11, 2022

Commits on Jan 13, 2022

Commits on Jan 14, 2022

only test/eval fitting properties (#1416)
njzjz
authored

Commits on Jan 15, 2022

Commits on Jan 17, 2022

Commits on Jan 21, 2022

Commits on Jan 22, 2022

Commits on Jan 24, 2022

fix a typo in document (#1445)
njzjz
authored

Commits on Jan 27, 2022

Dplr doc and examples (#1458)

amcadmus
and
Han Wang
authored

Commits on Jan 29, 2022

skip `data_stat` in `init_from_model` and `restart` mode (#1463)
njzjz
authored