Weekly Progress of DP-GEN 20220725

[HuangJiameng]

What's new

Update args & docs

• fix UT test_make_md #812
• removed model_devi_e_trust_lo and model_devi_e_trust_hi, which have been removed in #79 #807
• args: add shuffle_poscar to run jdata #806
• args: ensembles -> ensemble #805
• args: model_devi_v_trust_lo and model_devi_v_trust_hi are optional #804

Fix Simplify

#803 fix post_fp_vasp and make_fp_configs for simplify

Issues

#816 unreasonable disturbed structure produced by init_bulk

Bug fixed. See PR#815

#813 load_ckpt is removed, wrong spelling of Perturb is fixed

Bug fixed. See PR#817

Discussion

#811 RuntimeError: Meet errors will handle unexpected submission state.

RuntimeError: job:xxxxxxx failed 3 times

......

RuntimeError: Meet errors will handle unexpected submission state.
Debug information: remote_root==xxxxxx
Debug information: submission_hash==xxxxxx
Please check the dirs and scripts in remote_root. The job information mentioned above may help.

If a user finds an error like this, he or she is advised to check the files on the remote server. It shows that your job has failed 3 times, but has not shown the reason. For example, you can check train.log, which is generated by DeePMD-kit. It can tell you more details.
Some common reasons are as follows:

1. Two or more jobs are submitted manually or automatically at the same time, and their hash value collide. This bug will be fixed in dpdispatcher.
2. You have something wrong in your input files, which causes the process to fail.

Dependency

dpdispatcher PR#209 add retry for LSF

It is a part of the solution to dealing with unknown errors that sometimes occur caused by accidental issues.

dpdata PR#330 fix typo in #316

Fix typo in stat module to compute MAE and RMSE