v0.11.1

[AnguseZhang]

Breaking changes:

• breaking: remove old dispatcher by @njzjz in breaking: remove old dispatcher #1097

Enhancements:

• Add parameter 'srtab_file_path' so that one can use DP-ZBL potential successfully by @Chengqian-Zhang in Add parameter 'srtab_file_path' so that one can use DP-ZBL potential successfully #918
• Refactor: remove association between ABACUS/STRU and the element number in param.json by @pxlxingliang in Refactor: remove association between ABACUS/STRU and the element number in param.json #1076
• choose numb_steps/stop_batch automatically by @njzjz in choose numb_steps/stop_batch automatically #1086
• replace distutils.version.LooseVersion by packaging.version.Version by @njzjz in replace distutils.version.LooseVersion by packaging.version.Version #1095
• Support forward files for simplify by @HuangJiameng in Support forward files for simplify #1092
• Replace "python3" in command by sys.executable by @HuangJiameng in Replace "python3" in command by sys.executable #1105
• add an option to merge data to one H5 file by @njzjz in add an option to merge data to one H5 file #1119
• add and run pre-commit to format codes by @njzjz in add and run pre-commit to format codes #1124
• refactor(abacus): link the pp/orb files defined in STRU not jdata by @pxlxingliang in refactor(abacus): link the pp/orb files defined in STRU not jdata #1127
• Raise warnings if there is no system in the path listed in sys_configs by @HuangJiameng in Raise warnings if there is no system in the path listed in sys_configs #1130
• Updated the revise_lmp_input_dump function. by @panxiang126 in Updated the revise_lmp_input_dump function. #1137
• add isort to sort imports by @njzjz in add isort to sort imports #1133
• always pass codecov status by @njzjz in always pass codecov status #1157

Documentation, argument parsing and examples

• add placeholders for variants
  by @njzjz in add placeholders for variants  #1068
• Doc(abacus): modify the description of parameters by @pxlxingliang in Doc(abacus): modify the description of parameters #1080
• fix doc: "structures" should be a list by @HuangJiameng in fix doc: "structures" should be a list #1091
• docs: add logo to docs and README by @njzjz in docs: add logo to docs and README #1128
• docs: add links to DP-GUI
  by @njzjz in docs: add links to DP-GUI  #1131

Bug fixings:

• Fix: remove the reading of ntype when treating ABACUS related info by @pxlxingliang in Fix: remove the reading of ntype when treating ABACUS related info #1075
• fix pass action by @njzjz in fix pass action #1082
• fix compatibility with NumPy and pymatgen by @njzjz in fix compatibility with NumPy and pymatgen #1085
• Fix(abacus): parse orbital information after parsing of INPUT by @pxlxingliang in Fix(abacus): parse orbital information after parsing of INPUT #1079
• fix_bug simplify.py by @Vibsteamer in fix_bug simplify.py #1113
• fix_bug simplify.py by @Vibsteamer in fix_bug simplify.py #1114
• fix compatibility with the latest pymatgen by @njzjz in fix compatibility with the latest pymatgen #1126
• fix restart trajectory for merge_traj by @wankiwi in fix restart trajectory for merge_traj #1111
• fix a bug in make_abacus_relax by @maki49 in fix a bug in make_abacus_relax #1150
• fix(abacus): do not write to deepmd raw/npy, if no abacus data in post_fp_abacus_scf() by @pxlxingliang in fix(abacus): do not write to deepmd raw/npy, if no abacus data in post_fp_abacus_scf() #1153
• bug_fix reproduce.py by @Vibsteamer in bug_fix reproduce.py #1156
• fix numpydoc styles by @njzjz in fix numpydoc styles #1134

New Contributors

• @wankiwi made their first contribution in fix restart trajectory for merge_traj #1111

Full Changelog: v0.11.0...v0.11.1

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This discussion was created from the release v0.11.1.