Weekly Progress of DP-GEN 20220822

[HuangJiameng]

What's new

We plan to migrate the README to DP-GEN's document soon and are checking and updating the contents of the manual. Your suggestions are welcome! At the same time, considering that many users are confused about the configuration of parameter files while using DP-GEN, some examples have also been added to example, and you can refer to them to prepare parameter files. You can refer to dpdispatcher's document for the parameters of machine.json.
Several new volunteers to help us check the documentation together this week. They are researchers from various provinces and cities.
You can follow DP-GEN's document (devel) to see our newly updated documentation. Contribution is welcome!

Issues

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

• 0.10.6 CentOS 7, ImportError: libffi.so.7 #833
  When installing dpgen-0.10.6 using release package on CentOS 7.6, you may encounter this error "ImportError: libffi.so.7: cannot open shared object file: No such file or directory". Please check /opt/dpgen-0.10.6/dpgen/lib on your server. If you have libffi.so.6 instead of libffi.so.7, using command ln -s libffi.so.6 libffi.so.7 to create a symbolic link can temporarily solve this problem.

Discussion

• DPGEN with constrained structures #877
  A discussion on how to fix atoms in exploring stage. What do you think about it? Come and chat.

• RuntimeError: find too many unsuccessfully terminated jobs. Too many FP tasks are not converged. #898
  Note that the INCAR for the FP step is prepared for self-consistent field calculation.

Dependency

dpdata

PR#346 Fixed an issue that the box of the cp2k-aimd trajectory under the NPT ensemble can not be read correctly

dpdispatcher

PR#227 ssh: replace rename with block_checkcall

Discussions#216 TypeError: 'NoneType' object is not subscriptable

When submitting a job that has been manually deleted on Lebesgue, this error would always be raised. Now it is fixed in dpdispatcher (version >= 0.4.16).