v0.12.0

Breaking Changes

• drop Python 3.8 support by @njzjz in #1264
• breaking: remove default values for training reuse arguments by @njzjz in #1330

New features

• add dp_train_skip_neighbor_stat argument by @njzjz in #1179
• support mixed:N batch size by @njzjz in #1183
• support one_h5 for simplify model_devi step by @njzjz in #1185
• simplify: allow initial models trained by initial data by @njzjz in #1201
• support automatic training_reuse_old_ratio by @njzjz in #1209
• split make_fp and share make_fp_calculation between run and simplify by @njzjz in #1235
• add fp_style custom by @njzjz in #1244
• simplify: support model deviation of energy per atom by @njzjz in #1312
• simplify: support using true error as error indicator by @njzjz in #1321
• dprc: add restart_from_iter option by @njzjz in #1322
• support electronic tempeture data used in simplify; refactor post_fp_vasp by @njzjz in #1329
• support training with -f or -t argument by @njzjz in #1340
• Add dpgui entry point and dpgen gui CLI by @njzjz in #1349
• model_devi: add support for pimd by @Yi-FanLi in #1366

Enhancement

• refactor(abacus): modify poscar2stru in auto_test.lib.abacus by @pxlxingliang in #1193
• simplify: improve performance of selecting frames by @njzjz in #1202
• Use get_global_number_of_atoms() instead by @njzjz in #1256
• load files according to filename suffix by @njzjz in #1255
• check arguments with 2D lists by @njzjz in #1258
• throw RuntimeError if no system is found by expand_sys_str by @njzjz in #1292
• rm old files when performing dp model-devi by @njzjz in #1332
• argcheck: restrict the type of elements in a list by @njzjz in #1364
• Update {Elastic,run,surf,Vasp,vasp}.py: To be compatible with Pymatgen by @ZhouXY-PKU in #1302

Bugfixes

• fix(abacus): fix deepks bug in autotest by @pxlxingliang in #1163
• fix(abacus): get ION step by searching "ION=" in relax job by @pxlxingliang in #1169
• fix a bug in convert_training_data_to_hdf5 by @njzjz in #1167
• fix batch size for simplify by @njzjz in #1184
• fix(abacus): Compatibility with kspacing set to 3 values by @pxlxingliang in #1197
• simplify: do not symlink if the file does not exist by @njzjz in #1191
• Fix the numerical mismatch for 02.fp/task/cp2k_output after update dpdata by @robinzyb in #1219
• fix(abacus): put pp/orb/dpks files to folder pporb in 02fp. by @pxlxingliang in #1214
• fix bug in make_supercell_abacus by @Liu-RX in #1212 and #1229
• len(all_sys) should > 0 for post_fp_cp2k by @robinzyb in #1245
• fix a typo in new_to_old_ratio message by @njzjz in #1270
• fix a bug in the number of frames for auto ratio by @njzjz in #1276
• Using dict.get methods to get machine.local_root by @dingzhaohan in #1287
• fix KeyError in init_reaction by @njzjz in #1352
• fix Python 3.12 compatibility by @njzjz in #1367
• abacus: fix bug of finding the final relax STRU by @pxlxingliang in #1344

Documentation

• fix the links of DP-GUI by @njzjz in #1187
• change size and apply dark mode for the logo by @njzjz in #1190
• extend the doc of cp2k external_input_path in detail by @robinzyb in #1225
• fix: description in README.md by @cherushui in #1241
• docs: move ratio_failed out of fp variant by @njzjz in #1243
• docs: fix docs for fp_task_min by @njzjz in #1257
• update deepmd input to v2; format JSON files by @njzjz in #1315
• update issue templates by @njzjz in #1368
• docs: update installation documentation by @njzjz in #1372

CI/CD

• bump pymatgen to a stable version by @njzjz in #1186
• bypass the upstream pymatgen error for CI by @njzjz in #1233
• bump pymatgen to 2023.5.31 by @njzjz in #1250
• use OIDC to publish packages by @njzjz in #1298
• test: pin pymatgen-analysis-defects to <2023.08.22 by @njzjz in #1313
• skip Sphinx 7.2.5 by @njzjz in #1324

Lint

• apply ruff rules and fix lots of bugs by @njzjz in #1240
• move to ruff formatter by @njzjz in #1375

New Contributors

• @pre-commit-ci made their first contribution in #1171
• @ZhouXY-PKU made their first contribution in #1302
• @Yi-FanLi made their first contribution in #1366

Full Changelog: v0.11.1...v0.12.0