Release v2.2.2 · deepmodeling/deepmd-kit

Caution

Known critical issues in this version

See #2866 for more information.

Support different learning rate settings for each fitting net in multi-task mode by @HuangJiameng in #2348
support the DOS (electronic density of states) fitting by @mingzhong15 in #2449
add sub fields of hybrid descriptor by @njzjz in #2484
Deep spin new by @hztttt in #2304
add Node.js interface by @njzjz in #2524
prefetch data during training by @njzjz in #2534
make Fittings pluginable by @njzjz in #2541

bump to TF 2.12 by @njzjz in #2422
support xla for CUDA pip packages by @njzjz in #2427
disable Findtensorflow caches for skbuild by @njzjz in #2464
using trusted publishing in upload_pypi by @njzjz in #2496
remove _GLIBCXX_USE_CXX11_ABI macro for libraries linking against the C library by @njzjz in #2527
use pypi lammps to test lammps plugin by @njzjz in #2548
test lmp for linux wheel by @njzjz in #2550
update package classifiers by @njzjz in #2558
bump lammps to stable_23Jun2022_update4 by @njzjz in #2495
Bump docker/login-action from 1.10.0 to 2.1.0 by @dependabot in #2411
Bump pypa/cibuildwheel from 2.12.1 to 2.12.3 by @dependabot in #2478
Bump docker/metadata-action from 4.3.0 to 4.4.0 by @dependabot in #2477

Docs: Fix typo in parallel-training.md by @caic99 in #2438
docs: add links to documentation in LAMMPS input by @njzjz in #2453
Create DeePMD-kit_Quick_Start_Tutorial_EN.ipynb by @Q-Query in #2459
use error->one for get_file_content
by @njzjz in #2473
improve citation information by @njzjz in #2474
lmp: extract deepmd version information to a seperated file by @njzjz in #2480
docs: fix the link to the bib file by @njzjz in #2485
add tests for dos training example by @mingzhong15 in #2488
lmp: remove codes to calculate energy deviation by @njzjz in #2492
Add training_data key in zinc_se_a_mask.json by @dingye18 in #2489
clean unused methods in C++ API by @njzjz in #2498
print model deviation of total energy per atom in dp model_devi by @njzjz in #2501
raise a clear message when no set is found in a system by @njzjz in #2503
catch tf.errors.CancelledError for OOM by @njzjz in #2504
lmp: add tests for compute deeptensor/atom by @njzjz in #2507
improve messages for model compatability
by @njzjz in #2518
lmp/ipi: remove float precision by @njzjz in #2519
remove warnings of batch size for mixed systems training by @njzjz in #2470
remove unmaintained dp config by @njzjz in #2540
docs: add train-energy-spin and train-fitting-dos to toctree by @njzjz in #2546
Dplr unittest by @Yi-FanLi in #2545

fix typo by @kmu in #2404
fix lmp_version.sh by @njzjz in #2417
source a relative path by @njzjz in #2420
set mixed_type to True for mixed systems by @njzjz in #2428
keep the file permission when make lammps by @njzjz in #2414
nvnmd: fix some warnings about matmul_flt_nvnmd by @LiuGroupHNU in #2430
fix: avoid using namespace std; in header files by @e-kwsm in #2437
fix C API documentation by @njzjz in #2424
fix: descriptor function doc by @AnuragKr in #2440
Fix dplr error by @Yi-FanLi in #2436
fix the header of "lr" by @njzjz in #2462
fix nopbc in finetune, DeepTensor test, and DipoleChargeModifier by @njzjz in #2461
fix build_type_exclude_mask when nloc != nall by @njzjz in #2505
fix dtype in PairTabOp by @njzjz in #2500
lmp: forward errors to error->one instead of error->all by @njzjz in #2539
fix se_e3 tabulate op by @njzjz in #2552
Fix model-devi with mixed_type format by @iProzd in #2433

Full Changelog: v2.2.1...v2.2.2