v0.10.3

New features:

• support dp compress (#607)
• Adapt different trust level for different sys_configs (#609)

Enhancement:

• Several enhancement in gromacs engine (#553)
• autotest: run relaxation tasks in parallel (#573)
• update abacus-scf generator (#575)
• add lebesgue ch4 example (#571)
• model_devi_clean_traj support int type (#583)
• add a citation badge (#589)
• bump dpdata version to 0.2.4 (#595)
• change compress level to 6 from default 9 to accelerate compress (#593)

Bug fixings:

• Update gen.py | compatibility with VASP (#529)
• bug_fix | init_bulk | stages 3 | lost the last pert-dir in stages 2 (#530)
• ssh: archieve files the symlink points to instead of symlink iteself (#552)
• Change mv to cp when downloading softlinks. (#562)
• fix the usage of pair_coeff (#567)
• Fix examples in INCAR_md and POTCAR (#570)
• fix dispatcher bugs in autotest run (#568)
• autotest: fix early return and result checking (#574)
• autotest: rename task directory to avoid false result in a rerun (#572)
• Fix bug in make_submission of Auto-test (#577)
• Add ase, custodian, GromacsWrapper in conda packages. (#578)
• remove jr.json to allow rerun in autotest make (#579)
• will convert local_root's './' to abspath to avoid hash conflict in new dpdispatcher (#582)
• fix bug issue: #597 (#598)
• init_bulk: skip relax if skip_relax is true (#594)
• bug_fix | to support multi-element cases (#608)
• bug_fix | typo in setting default KSPACING (#611)
• model_devi | sort models in default&support user-defined order (#610)

v0.10.2

Bug fixing:

• fix typo in github actions release to conda #524

v0.10.1

New features:

• Allow user defined forward_common_files and backward_files (#482)
• Adaptive trust levels (#495)
• Support relative force model deviation by normalizing the RMS force magnitude (#496)

Enhancement:

• Update gromacs model devi engine #493
• add delete_apg interface in dpgen/dispatcher/ALI.py #519

Bug fixings:

• fix bug with 1-dim model_devi_activation_func (#484)
• exclude no converged task for cp2k fp (#486)
• rename n_neuron to neuron (#492)
• delete dump.0.xyz in back_forward file #498
• cant get group_size in older ALI-Dispatcher #520

v0.10.0

New features:

• Support gromacs in model deviation (#427)
• Support DeePMD-kit v2 (#420)
• Added ABACUS interface for first principle calculations (#433)
• Allow assigning different activation functions to embedding and fitting nets (#461)

Enhancement

• Remove the support for deepmd-kit v0.x (#397 )
• Support for new dpdispatcher (#449)
• Example machine file for 4 GPUs on a local machine (#400 #412 )
• Better error message in too many failed FP jobs (#428 )
• Slurm customized flags (#368 )
• ssh session is not active (#382 )
• Retry slurm commands when failing (#381 )
• Store sftp and reduce the frequency of opening sftp (#387 )
• Taskwise restart for manual cuda device (#383 )
• Add Cu's init_surf examples. (#406)
• Add input files of enhanced sampling method (#446)
• Update CP2K new example and slurm-lsf-mix machine (#456)

Bug fixings:

• PBS error message (#396 )
• Bug inter_type in auto_test Lammps support (#423 )
• Bug in auto_test multicomponent surface systems (#378 )
• Too long argument list for tar command (#380 )
• force overwrite when using gzip (#384 )
• MPI execute error (#405 )
• Support hybrid descriptor (fix #458) (#459)
• Fix parameter error for LSF GPU tasks (#463)
• Fix NSW value in INCAR; fix local_root check (#464)

v0.9.2

Bug fixing:

• stop printing pytmatgen.__version__ that is not supported by version 2022

v0.9.1

Bug fixing:

• Solve the comparability issue of the pymatgen v2022.0.* #358

v0.9.0

New feature:

• New autotest

Improvement:

• Improve support for batch systems #303 #313 #337 #341 #352
• Support different template settings for different systems #328 #346
• Support cp2k template #348
• Support restarting in lammps #335 #336

Bug fixings

• #332 #334 #340 #342 #343 #344 #345

v0.8.1

New feature:

• support stress in cp2k

Bug fixings:
several know issues

v0.8.0

New features:

• support pwmat
• support nopbc
• support init model parameter from old models
• support aniso kspacing for vasp
• support plm_path that defines CV in a separate file
• support checking bad fp confs
• support collect data
• support initializing from an existing model
• support simplify for LabeledSystem and System
• with accurate thresthold, decay number of fp tasks to 0 if it is already accurate enough
• support different activation func for different models

Updates:

• set default multiplicity to auto; add parameter fragment_guesses
• better suppport on deepmd-kit >= v1.1
• tag failures on allow_failure
• better cvasp support
• better ali support
• restart shell by uuid
• restart training if interrupted
• retry slurm commands when failing

Bug fixings:

• error in checking slurm status
• error in ensuring alive
• shell submit script should exit with code 1
• transfer type_map.raw. enforce the the same type_map in the training input.json
• bad surf configurations
• check if the length of batch size list is enough
• auto test user provided INCAR
• getting nframes in make_train
• fix issue #247 add = to flags starting with --
• nve doesn't set the initial temperature

0.7.0

New features

• Workflow for simplifying a dataset
• Init reaction
• More flexible cp2k input
• Support Ali clould machines
• Support non-periodic systems

Bug fixings

• Full record of job information.