Weekly Progress of DP-GEN 20220815

[HuangJiameng]

What's new

• args & docs
  doc: add FAQs #856
  Please check FAQs once you encounter trouble! Recently we have collected some common errors with their solutions. Any contribution to the document is welcomed!
  autotest: add the interface of ABACUS in autotest #834
  If you want to check the code of DP-GEN to find out the cause of your problem or modify the code for specific usage, this guide can lead your way.
  remove documentation for old dispatcher #862
  docs: add authors section for credits #869
• Example
  example: add abacus examples #853
  update run/dp2.x-lammps-cp2k example #864
  add simplify example of MAPbI3-scan based on lebesgue #840
• Test:
  UT: add UT for create_disturb_abacus_dev #852
• Autotest
  autotest: add the interface of ABACUS in autotest #834
• Others
  Check run_tasks before submission in run_md_model_devi #854
• First-time contributor!
  @panxiang126 is developing a new feature to automatically set the relative atomic mass according to "type_map".
• Active Contributor!
  @Zhang-pchao and @SwiftChen97 made pull request to dpdispatcher.

Issues

Some old issues are checked and closed this week. Unresolved issues will be dealt with, and more will be reviewed.

Discussion

#855
It seems like an interesting idea to use release-please action in DP-GEN. However, with various development and releasing branches, release-please action may be not suitable for DP-GEN.
What is release-please action?
See https://github.com/deepmodeling/dflow/actions/workflows/release-please.yml

Dependency

Requirments

#863

dpdata

Doc

• add authors section for credits
  docs: add authors section for credits dpdata#345

Fix

• transfer coords[-1] to numpy type in relax.py:get_coords_from_log()
  fix: transfer coords[-1] to numpy type in relax.py:get_coords_from_log() dpdata#343
• replace deprecated np.int by int
  replace deprecated np.int by int dpdata#340

dpdispatcher

New Feature

• PR#215 Support if pbs scripts add ngpus info
  Support if pbs scripts add ngpus info dpdispatcher#215
• add retry decorator
  add retry decorator dpdispatcher#218
  refactor the rest codes for retry decorator dpdispatcher#222

SSH

• PR#226 ssh: create a temporary file when writing a file
  ssh: create a temporary file when writing a file dpdispatcher#226
• PR#225 catch socker.timeout for ssh exec_command
  catch socker.timeout for ssh exec_command dpdispatcher#225
• PR#224 test ssh with mock ssh server
  test ssh with mock ssh server dpdispatcher#224
• PR#223 refactor retry ssh exec_command with new decorator
  refactor retry ssh exec_command with new decorator dpdispatcher#223

Fix

• PR#219 Change "resource" to "resources" in distributed_shell.py

Docs

• if_cuda_multi_devices and ratio_unfinished add docs for if_cuda_multi_devices and ratio_unfinished dpdispatcher#214
• add authors section
  docs: add authors section dpdispatcher#217