Dpgen

Breaking changes:
- ABACUS versions < 2.2 are not supported anymore.

New features:
- support Calypso structure search in the exploration stage (663)
- add bcc interstitial calculation in autotest (696)
- Add ABACUS/lcao deepks interface to dpgen init and run, upgrade to support ABACUS >= 2.2. (705)

Enhancements:
- change some default parameters in lmp when doing autotest (696)
- batch replace 'except:' with 'except Exception:' (703)
- doc: dpgen run machine parameters (710)
- Delete information printed by `dpgen -h` to enable `pip install dpgen` (718)

Bug fixings:
- Update param_CH4_deepmd-kit-2.0.1.json (694)
- Fix the usage of `pair_coeff` in `auto_test` (696 698)
- Fix QE pwscf AssertionError (685)

New features:
- Added ABACUS pw interface for dpgen init_bulk (590)

Improvements:
- Add `minimize` step with `fix 1 all box/relax tri 0.0` to autotest/relax step (631)
- Update simplify.py for api > 1.0, and fix multi-suffixes bug . (670)
- Make Autotest compatible with the new version of `dpdispatcher`. (667)
- Add deepmodeling banner to doc (688)
- Set the seed of type_embedding network (689)

Bug fixings:
- Bug introduced by pr611 (626)
- Add `convert_mdata` definition to fix simplify bug. (634)
- Fix cp2k post fp numerical mismatch (644)
- pwscf gamma sampling; fix the conflict between loc_frame descriptor and automatic sel label generation (650)

New features:
- support `dp compress` (607)
- Adapt different trust level for different sys_configs (609)

Enhancement:
- Several enhancement in gromacs engine (553)
- autotest: run relaxation tasks in parallel (573)
- update abacus-scf generator (575)
- add lebesgue ch4 example (571)
- model_devi_clean_traj support int type (583)
- add a citation badge (589)
- bump dpdata version to 0.2.4 (595)
- change compress level to 6 from default 9 to accelerate compress (593)

Bug fixings:
- Update gen.py | compatibility with VASP (529)
- bug_fix | init_bulk | stages 3 | lost the last pert-dir in stages 2 (530)
- ssh: archieve files the symlink points to instead of symlink iteself (552)
- Change mv to cp when downloading softlinks. (562)
- fix the usage of `pair_coeff` (567)
- Fix examples in INCAR_md and POTCAR (570)
- fix dispatcher bugs in autotest run (568)
- autotest: fix early return and result checking (574)
- autotest: rename task directory to avoid false result in a rerun (572)
- Fix bug in make_submission of Auto-test (577)
- Add ase, custodian, GromacsWrapper in conda packages. (578)
- remove jr.json to allow rerun in autotest make (579)
- will convert local_root's './' to abspath to avoid hash conflict in new dpdispatcher (582)
- fix bug issue: 597 (598)
- init_bulk: skip relax if skip_relax is true (594)
- bug_fix | to support multi-element cases (608)
- bug_fix | typo in setting default KSPACING (611)
- model_devi | sort models in default&support user-defined order (610)

Bug fixing:
- fix typo in github actions release to conda 524

New features:
- Allow user defined forward_common_files and backward_files (482)
- Adaptive trust levels (495)
- Support relative force model deviation by normalizing the RMS force magnitude (496)

Enhancement:
- Update gromacs model devi engine 493
- add delete_apg interface in dpgen/dispatcher/ALI.py 519

Bug fixings:
- fix bug with 1-dim model_devi_activation_func (484)
- exclude no converged task for cp2k fp (486)
- rename `n_neuron` to `neuron` (492)
- delete dump.0.xyz in back_forward file 498
- cant get group_size in older ALI-Dispatcher 520

New features:
- Support gromacs in model deviation (427)
- Support DeePMD-kit v2 (420)
- Added ABACUS interface for first principle calculations (433)
- Allow assigning different activation functions to embedding and fitting nets (461)

Enhancement
- Remove the support for deepmd-kit v0.x (397 )
- Support for new dpdispatcher (449)
- Example machine file for 4 GPUs on a local machine (400 412 )
- Better error message in too many failed FP jobs (428 )
- Slurm customized flags (368 )
- ssh session is not active (382 )
- Retry slurm commands when failing (381 )
- Store sftp and reduce the frequency of opening sftp (387 )
- Taskwise restart for manual cuda device (383 )
- Add Cu's init_surf examples. (406)
- Add input files of enhanced sampling method (446)
- Update CP2K new example and slurm-lsf-mix machine (456)

Bug fixings:
- PBS error message (396 )
- Bug `inter_type` in auto_test Lammps support (423 )
- Bug in auto_test multicomponent surface systems (378 )
- Too long argument list for `tar` command (380 )
- force overwrite when using `gzip` (384 )
- MPI execute error (405 )
- Support hybrid descriptor (fix 458) (459)
- Fix parameter error for LSF GPU tasks (463)
- Fix NSW value in INCAR; fix local_root check (464)