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@wanghan-iapcm wanghan-iapcm released this 03 Dec 03:40
· 158 commits to master since this release
v0.11.0
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Learn about vigilant mode.

Breaking changes:

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

New features:

  • gamma line calculation for bcc and fcc systems (#801)
  • support several CALYPSO run in different pressure 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)

Enhancements:

  • refactor: delete relax_kspacing and md_kspacing in abacus init step (#848)
  • check run_tasks before submission in run_md_model_devi (#854 )
  • UT: add UT for create_disturb_abacus_dev (#852)
  • Automatically set the relative atomic mass according to "type_map" (#867 #893)
  • add tests to check machine files (#874)
  • UT: update test_disturb_abacus.py (#879)
  • add an error remind in dpgen_fp when NSW is not set to 1 (#903)
  • move some imports into runtime functions (#894)
  • support forward files for init_surf (#909)
  • fp: check failed tasks (#882)
  • remove requirements.txt (#948)
  • migrate from setup.py to pyproject.toml (#995)
  • _crd2frag: use OB native PBC implementation (#1006)
  • skip mirror gitee when organization is not deepmodeling (#1048)
  • add pass step to GitHub Actions (#1058)

Documentation, argument parsing and examples

  • args: ensembles -> ensemble (#805)
  • args: model_devi_v_trust_lo and model_devi_v_trust_hi are optional (#804)
  • 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)
  • fix readme and qm7.json (#817)
  • args: trust level for model_devi_job should be optional (#818)
  • args: model_devi_nopbc should be optional (#819)
  • args: fp_aniso_kspacing and cvasp should be optional (#820)
  • args: add entire training parameters (#829)
  • add entire arguments of gaussian style (#830)
  • fix deprecated bare pair_coeff (#831)
  • UT checks examples (#821 #870 )
  • change 'dpgen test' to 'dpgen autotest' (#875)
  • args: remove duplicated argument (#839)
  • update abacus input parameters (#836)
  • update the type of fp_aniso_kspacing as List of float (#843)
  • document: add the information of ABACUS in arginfo.fp_style_variant_type_args (#845)
  • add DP-GEN Structure.md to doc (#844)
  • doc: add FAQs (#856)
  • remove documentation for old dispatcher (#862)
  • add dargs to install_requires (#863)
  • example: add abacus examples (#853)
  • update run/dp2.x-lammps-cp2k example (#864)
  • add simplify example of MAPbI3-scan based on lebesgue (#840)
  • docs: add authors section for credits (#869)
  • docs: add init surf (#890 #904)
  • docs: ddd a Troubleshooting.md file (#888)
  • docs: user guide (#876)
  • docs: add numpydoc; set proper info (#895)
  • example_dp2.x_lmp_gaussian (#887)
  • docs: update common-errors.md (#897)
  • fix typos and optimize autotest part in README (#899)
  • add DPRc (model_devi_engine amber and fp_style amber/diff) arguments (#911)
  • update simplify doucment (#912)
  • add init-bulk in dpgen documents (#907)
  • docs: clarify the usage of skip_relax in init_surf (#929)
  • docs: optimize autotest document based on #891 (#923)
  • manage TOC of DPGEN's document (#932)
  • add publication link to docs (#939)
  • move ch4 folder to examples directory (#949)
  • fix the description of fp_task (#950)
  • loose check dpgen run jdata (#952)
  • optimize document and error report based on FAQs (#967)
  • remove personal info in dp2.x-lammps-gaussian example (#972)
  • args: add init_bulk_jdata_arginfo and init_surf_jdata_arginfo (#936)
  • strict check simplify jdata (#951)
  • fix : autotest relaxation TOC (#982)
  • merge run-process.rst to index.rst (#966)
  • docs: add links to keys (#981)
  • docs: init_surf forward_files (#1025)
  • refactor readme and remove some duplicated contents (#946)
  • add arguments for lammps revise_template (#1015)
  • docs: add information about Python requirements (#1060)

Bug fixings:

  • fix post_fp_vasp and make_fp_configs for simplify (#803 )
  • fix UT test_make_md (#812)
  • fix bug of matrix multiply in create_disturbs_abacus_dev (#815)
  • set type_map for MultiSystems in model_devi step (#825)
  • test: using assertEqual to compare two value in test_vasp.py (#828)
  • autotest: delete the redundant print in test_vasp.py (#835)
  • fix bug of no funding fp_params (#842)
  • fix a bug in run_abacus_md and delete redundant line about gamma_only. (#850)
  • fix: incorrect using of range in auto_test/lib/abacus.py (#884)
  • fix: auto_test: equi_stress should have the same unit as stress (#910)
  • fix: skip cell_type if from_poscar is True in init_bulk (#930)
  • fix: fix forward_files for merge_traj in run_md_model_devi (#947)
  • remove _link_fp_vasp_pp from make_fp_gaussian (#971)
  • fix incompatibility of autotest module with latest pymatgen>2022.7.19 (#963)
  • fix: modify the reading of parameter 'fp_dpks_descriptor' in run.py (#989)
  • CVE-2007-4559 Patch (#990)
  • fix ImportError (#1001)
  • python3.10 support: collection.Mapping -> collection.abc.Mapping (#1020)
  • check data instead of tasks (#1031)
  • assign type_map for all systems (#1033)
  • fix codecov (#1034)
  • ignore dpdata 0.2.11 (#1062)

Full Changelog: v0.10.6...v0.11.0

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