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.

v0.6.0

New features:

• support aws
• support electron temperature, as frame or atom parameter
• data or iteration statatistics by run/report
• build init surface via ase

Bug fixings:

• job_id log in pmap does not work in lazy-local model
• init_bulk cannot use batch system other than slurm