Weekly Progress of DP-GEN 20220905

[HuangJiameng]

What's new

A brand new document -- DP-GEN's document (devel) is ONLINE! Come and Check! Feedback is welcome!

Bug Fix

• Support forward files for init_surf #909
• fix: skip cell_type if from_poscar is True in init_bulk #930
• fix: check the number of collected data in post_fp_check_fail #882

New Feature

• support merge_traj for lammps #838
  Feature Request sees #584

Document

• optimize autotest document based on #891 #923
• add init-bulk in dpgen documents #907
• clarify the usage of skip_relax in init_surf #929

Issues

• Confuse with the dpgen init_surf procedure #926
• [Feature Request] model_devi trajectory data keep in a single files. #584
• The "skip_relax" may not work in the latest version of dpgen init_surf module， please check.  #928
• How can I know the exact meaning of the parameter "head_ratio" in the surf_init input file? #924
• [BUG] post_fp_check_fail does not work for dpdispatcher #737
• update DP-GEN Docs #883

Discussion

• Fail to run dpgen after installation #922
• Confuse with the dpgen init_surf procedure #927
• Failed to use remote supercomputing resources #931
  If you are familiar with supercomputing resources, PLEASE!! have a look at this problem

Dependency

DP-Dispatcher

• bug fix: add file name if mark_failure
• ssh: set timeout for the sock
• comment python 3.8 tests; add 3.10
• Support optional compress for SSHContext
• some bug fix and improvement
• fix backward files and project id
• Fix: NoneType Error on DPCloudServer
• fix finding private key bugs
• Enlarge banner timout
• add retry for totp authentication

dpdata:

• fix DataError messag
• find the line index of viral in OUTCAR