Dpgen

Latest version: v0.13.1

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0.10.6

New features:
* add DPRc implementation by njzjz in https://github.com/deepmodeling/dpgen/pull/729

Enhancements:
* add link to DP-GUI by njzjz in https://github.com/deepmodeling/dpgen/pull/724
* add many docs and examples by njzjz in https://github.com/deepmodeling/dpgen/pull/736 , https://github.com/deepmodeling/dpgen/pull/758 , https://github.com/deepmodeling/dpgen/pull/751 , https://github.com/deepmodeling/dpgen/pull/759 , https://github.com/deepmodeling/dpgen/pull/762 , https://github.com/deepmodeling/dpgen/pull/747 , https://github.com/deepmodeling/dpgen/pull/788 , https://github.com/deepmodeling/dpgen/pull/787
* refactor simplify by njzjz in https://github.com/deepmodeling/dpgen/pull/730
* supports non-list mdata by njzjz in https://github.com/deepmodeling/dpgen/pull/748
* Create Performing the Run process.md by LiangWenshuo1118 in https://github.com/deepmodeling/dpgen/pull/714
* upgrade all tasks to dpdispatcher by njzjz in https://github.com/deepmodeling/dpgen/pull/749 , https://github.com/deepmodeling/dpgen/pull/755
* update: add a new option of absolute volume in /dpgen/dpgen/auto_test/EOS.py by HuangJiameng in https://github.com/deepmodeling/dpgen/pull/741
* remove `train_param` from examples, which was deprecated in 68 by njzjz in https://github.com/deepmodeling/dpgen/pull/789
* Add netcdf4 dependency to conda recipe by AnguseZhang in https://github.com/deepmodeling/dpgen/pull/792


Bug fixings:
* fix a bug in make_abacus_scf_input by Liu-RX in https://github.com/deepmodeling/dpgen/pull/754
* correct the wrong spelling of 'failure' by HuangJiameng in https://github.com/deepmodeling/dpgen/pull/764
* fix ‘post_fp_cp2k’, add param rfailed by HuangJiameng in https://github.com/deepmodeling/dpgen/pull/765
* Fix simplify by HuangJiameng in https://github.com/deepmodeling/dpgen/pull/767 , https://github.com/deepmodeling/dpgen/pull/768
* fix ZeroDivisionError raised by run.py by HuangJiameng in https://github.com/deepmodeling/dpgen/pull/769
* fix bug for sys_idx dependent trust level and add option for model_devi_job by Cloudac7 in https://github.com/deepmodeling/dpgen/pull/786

New Contributors
* HuangJiameng made their first contribution in https://github.com/deepmodeling/dpgen/pull/741

**Full Changelog**: https://github.com/deepmodeling/dpgen/compare/v0.10.5...v0.10.6

0.10.5

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)

0.10.4

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)

0.10.3

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)

0.10.2

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

0.10.1

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

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