Weekly Progress of DP-GEN 20221205

[HuangJiameng]

What's new

DP-GEN v0.11.0 release

Breaking change:

• bump requires-python to >=3.8 (#1014)

Highlights

• gamma line calculation for bcc and fcc systems (#801)
• support several CALYPSO runs at different pressures in one iteration (#814)
• autotest: add the interface of ABACUS in autotest (#834)
• support merge_traj for lammps (#838 #961 )
• support HDF5 files as initial data system (#973)
• simplify: support list for pick_data (#994)
• fix incompatibility of autotest module with latest pymatgen>2022.7.19 (#963)
• New document: https://docs.deepmodeling.com/projects/dpgen/en/latest/
• Check out https://github.com/deepmodeling/dpgen/releases/tag/v0.11.0 to learn more about DP-GEN v0.11.0.

Issue

• dpgen offline package install #1063
• [BUG] The calypso interface is not available for the current devel branch #1065

Discussion

• the vasp prgram spend too much time in slurm #1052
• How to choose molecule clusters when using the "dpgen run" command #1054
• WARNING : in directory nforce in OUTCAR is not equal to settings i n INCAR #1057

Dependency

dpdata

v0.2.12 release

Highlights

• migrate from setup.py to pyproject.toml (#366)
• drop Python 3.6 support (#369)
• remove duplicated rot_lower_triangular (#370)
• support max_steps for ase minimizer (#372)
• fix(abacus): do not collect the unconverged structure for AIMD (#368)
• Check out https://github.com/deepmodeling/dpdata/releases to learn more about dpdata v0.2.12.

dpdispatcher

add Optional to type hints when default is None
avoid compressing duplicated files
fix shell when filename contains special charaters
add type checker
fix bohrium remote root