v0.11.1
Breaking changes:
Enhancements:
- Add parameter 'srtab_file_path' so that one can use DP-ZBL potential successfully by @Chengqian-Zhang in #918
- Refactor: remove association between ABACUS/STRU and the element number in param.json by @pxlxingliang in #1076
- choose numb_steps/stop_batch automatically by @njzjz in #1086
- replace distutils.version.LooseVersion by packaging.version.Version by @njzjz in #1095
- Support forward files for simplify by @HuangJiameng in #1092
- Replace "python3" in command by sys.executable by @HuangJiameng in #1105
- add an option to merge data to one H5 file by @njzjz in #1119
- add and run pre-commit to format codes by @njzjz in #1124
- refactor(abacus): link the pp/orb files defined in STRU not jdata by @pxlxingliang in #1127
- Raise warnings if there is no system in the path listed in sys_configs by @HuangJiameng in #1130
- Updated the
revise_lmp_input_dump
function. by @panxiang126 in #1137 - add isort to sort imports by @njzjz in #1133
- always pass codecov status by @njzjz in #1157
Documentation, argument parsing and examples
- add placeholders for variants
by @njzjz in #1068 - Doc(abacus): modify the description of parameters by @pxlxingliang in #1080
- fix doc: "structures" should be a list by @HuangJiameng in #1091
- docs: add logo to docs and README by @njzjz in #1128
- docs: add links to DP-GUI
by @njzjz in #1131
Bug fixings:
- Fix: remove the reading of
ntype
when treating ABACUS related info by @pxlxingliang in #1075 - fix pass action by @njzjz in #1082
- fix compatibility with NumPy and pymatgen by @njzjz in #1085
- Fix(abacus): parse orbital information after parsing of INPUT by @pxlxingliang in #1079
- fix_bug simplify.py by @Vibsteamer in #1113
- fix_bug simplify.py by @Vibsteamer in #1114
- fix compatibility with the latest pymatgen by @njzjz in #1126
- fix restart trajectory for
merge_traj
by @wankiwi in #1111 - fix a bug in make_abacus_relax by @maki49 in #1150
- fix(abacus): do not write to deepmd raw/npy, if no abacus data in post_fp_abacus_scf() by @pxlxingliang in #1153
- bug_fix reproduce.py by @Vibsteamer in #1156
- fix numpydoc styles by @njzjz in #1134
New Contributors
Full Changelog: v0.11.0...v0.11.1