v3.0.0b0

What's Changed

Compared to v3.0.0a0, v3.0.0b0 contains all changes in v2.2.10 and v2.2.11, as well as:

Breaking changes

• breaking: remove multi-task support in tf by @iProzd in #3763
• breaking: deprecate set_prefix by @njzjz in #3753
• breaking: use all sets for training and test by @njzjz in #3862. In previous versions, only the last set is used as the test set in dp test.
• PyTorch models trained in v3.0.0a0 cannot be used in v3.0.0b0 due to several changes. As mentioned in the release note of v3.0.0a0, we didn't promise backward compatibility for v3.0.0a0.
• The DPA-2 configurations have been changed by @iProzd in #3768. The old format in v3.0.0a0 is no longer supported.

Major new features

• Latest supported features in the PyTorch and DP backend, which are consistent with the TensorFlow backend if possible:
  • Descriptor: se_e2_a, se_e2_r, se_e3, se_atten, se_atten_v2, dpa2, hybrid;
  • Fitting: energy, dipole, polar, dos, fparam/apram support
  • Model: standard, DPRc, frozen, ZBL, Spin
  • Python inference interface
  • PyTorch only: C++ inference interface for energy only
  • PyTorch only: TensorBoard
• Support using the DPA-2 model in the LAMMPS by @CaRoLZhangxy in #3657. If you install the Python interface from the source, you must set the environment variable DP_ENABLE_PYTORCH=1 to build the PyTorch customized OPs.
• New command line options dp show by @Chengqian-Zhang in #3796 and dp change-bias by @iProzd in #3933.
• New training options max_ckpt_keep by @iProzd in #3441 and change_bias_after_training by @iProzd in #3933. Several training options now take effect in the PyTorch backend, such as seed by @iProzd in #3773, disp_training and time_training by @iProzd in #3775, and profiling by @njzjz in #3897.
• Performance improvement of the PyTorch backend by @njzjz in #3422, #3424, #3425 and by @iProzd in #3826
• Support generating JSON schema for integration with VSCode by @njzjz in #3849

Minor enhancements and code refactoring are listed at v3.0.0a0...v3.0.0b0.

Contributors

• @CaRoLZhangxy: #3434, #3436, #3612, #3613, #3614, #3656, #3657, #3740, #3780, #3917, #3919
• @Chengqian-Zhang: #3615, #3796, #3828, #3840, #3912
• @Mancn-Xu: #3567
• @Yi-FanLi: #3822
• @anyangml: #3398, #3410, #3426, #3432, #3435, #3447, #3451, #3452, #3468, #3485, #3486, #3575, #3584, #3654, #3662, #3663, #3706, #3757, #3759, #3812, #3824, #3876
• @caic99: #3465
• @chazeon: #3473, #3652, #3653, #3739
• @cherryWangY: #3877
• @dependabot: #3446, #3487, #3777, #3882
• @hztttt: #3762
• @iProzd: #3301, #3409, #3411, #3441, #3442, #3445, #3456, #3480, #3569, #3571, #3573, #3607, #3616, #3619, #3696, #3698, #3712, #3717, #3718, #3725, #3746, #3748, #3758, #3763, #3768, #3773, #3774, #3775, #3781, #3782, #3785, #3803, #3813, #3814, #3815, #3826, #3837, #3841, #3842, #3843, #3873, #3906, #3914, #3916, #3925, #3926, #3927, #3933, #3944, #3945
• @nahso: #3726, #3727
• @njzjz: #3393, #3402, #3403, #3404, #3405, #3415, #3418, #3419, #3421, #3422, #3423, #3424, #3425, #3431, #3437, #3438, #3443, #3444, #3449, #3450, #3453, #3461, #3462, #3464, #3484, #3519, #3570, #3572, #3574, #3580, #3581, #3583, #3600, #3601, #3605, #3610, #3617, #3618, #3620, #3621, #3624, #3625, #3631, #3632, #3633, #3636, #3651, #3658, #3671, #3676, #3682, #3685, #3686, #3687, #3688, #3694, #3695, #3701, #3709, #3711, #3714, #3715, #3716, #3721, #3737, #3753, #3767, #3776, #3784, #3787, #3792, #3793, #3794, #3798, #3800, #3801, #3810, #3811, #3816, #3820, #3829, #3832, #3834, #3835, #3836, #3838, #3845, #3846, #3849, #3851, #3855, #3856, #3857, #3861, #3862, #3870, #3872, #3874, #3875, #3878, #3880, #3888, #3889, #3890, #3891, #3893, #3894, #3895, #3896, #3897, #3918, #3921, #3922, #3930
• @njzjz-bot: #3669
• @pre-commit-ci: #3454, #3489, #3599, #3634, #3659, #3675, #3700, #3720, #3754, #3779, #3825, #3850, #3863, #3883, #3900, #3938
• @robinzyb: #3647
• @wanghan-iapcm: #3413, #3458, #3469, #3609, #3611, #3626, #3628, #3639, #3642, #3649, #3650, #3755, #3761
• @wangzyphysics: #3597

New Contributors

• @wangzyphysics made their first contribution in #3597
• @robinzyb made their first contribution in #3647
• @Mancn-Xu made their first contribution in #3567
• @njzjz-bot made their first contribution in #3669
• @cherryWangY made their first contribution in #3877

Full Changelog: v3.0.0a0...v3.0.0b0

For discussion of v3, please go to #3401