Merge devel into master #523
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update devel with master
* make doc directory for toy models; deploy doc in a branch gh-doc * add contribution guide to doc; add conf.py in doc * move doc dependence from requirements to doc/requirements * deploy on readthedocs instead of github * add mirror_gitee.yml in workflow * test action at push * test action at push * test action at push * test action at push * test action mirror * test action mirror * typo * use https in mirror workflow * use https in mirror workflow * use https in mirror workflow * mirror to gitee * mirror to gitee * Update .github/workflows/mirror_gitee.yml Co-authored-by: Jinzhe Zeng <[email protected]> Co-authored-by: tuoping <[email protected]> Co-authored-by: Jinzhe Zeng <[email protected]>
…an and bug fix in training_resue_stop_batch keyword
* Add Cu's init_surf examples. * Delete personal information * Update examples/init/cu.surf.hcp.111.json Co-authored-by: Jinzhe Zeng <[email protected]> * Add fp.log in backward_files * Add original methane INCAR * Refactor decide_machine; Allow user_defined input and output; * Debug user_defined_forward_common_files * Fix bug in user_forward_common_files * Allow define input and output files * Fix bugs * Fix bugs * Fix bug * Fix bug * Fix bug * Add documentation * Fix bug * Add file for unittest * Fix backward_files and examples. * Fix user_forward_files * Change comments; add support for init; fix cvasp problems * Fix bugs in cvasp of init_bulk * Fix bug in user_forward_files in init_bulk * Fix bug in init's user_forward_files * Fix cvasp bugs in init_bulk * Fix bugs in cvasp of init_bulk * Fix bug in INCAR_md, fixed unit test * Update context.py * Update context.py * Update test_convert_mdata.py * Update context.py * Update test_convert_mdata.py Co-authored-by: Han Wang <[email protected]> Co-authored-by: Jinzhe Zeng <[email protected]>
* Update CP2K new example and slurm-lsf-mix machine * exclude the unconverge fp task in data set * modify the way to count failed fp * Update run.py * Update run.py
* update conda release CI * fix publish conda workflow * add conda publish github action; it will release dpgen to conda deepmodeling channel when a new tag is added automatically * update conda build actions * upload conda .sh installer to github when new tag is add * update conda build CICD * use local source code in conda build CICD Co-authored-by: Jinzhe Zeng <[email protected]> Co-authored-by: felix5572 <[email protected]> Co-authored-by: Jinzhe Zeng <[email protected]>
* support adaptive trust level * update README * fix bugs in readme * adaptive lower trust level support percentage of total number of frames Co-authored-by: Han Wang <[email protected]>
…agnitude (#496) * support relative force model deviation normalized by avg f of MD trajectories * update readme Co-authored-by: Han Wang <[email protected]>
delete dump.0.xyz in back_forward file
Update gromacs model devi engine
modify decide_machine for older ALI-Dispatcher
Codecov Report
@@ Coverage Diff @@
## master #523 +/- ##
==========================================
+ Coverage 32.40% 33.04% +0.63%
==========================================
Files 85 86 +1
Lines 14355 14730 +375
==========================================
+ Hits 4652 4867 +215
- Misses 9703 9863 +160
Continue to review full report at Codecov.
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