v0.2.11

Enhancements:

• migrate from setup.py to pyproject.toml (#366)
• drop Python 3.6 support (#369)
• remove duplicated rot_lower_triangular (#370)
• support max_steps for ase minimizer (#372)
• add Optional to type hints when default is None (#382)
• add pass step to GitHub Actions (#384)

Bug fixings:

• fix(abacus): do not collect the unconverged structure for AIMD (#368)
• fix codecov (#373)
• fix bug in reading lammps trajs with random tid (#377)
• fix issue #381. Raise runtime error when perturbing labeled system (#383)

v0.2.10

New features:

• 3dmol format for visualization in jupyter (#357)
• add Minimizer plugin and System.minimize method (#304)

Enhancements:

• replace deprecated np.int by int (#340)
• docs: add authors section for credits (#345)
• add unwrap support for lammps dump (#339)
• cp2k: Update output.py (#346)
• add option to ignore convergence check for vasp/contcar (#355)

Bug fixings:

• fix abacus: transfer coords[-1] to numpy type in relax.py:get_coords_from_log() (#343)
• fix DataError message (#351)
• vasp: find the line index of viral in OUTCAR (#352)
• bugfix: add pbc information from ase atoms (#358)
• abacus: fix the judgement of convergence in abacus/scf (#360)
• fix compatible with importlib_metadata 5.0.0 and Python 3.12 (#362)

v0.2.8

New features:

• add gaussian input format and driver (#314)
• add correction method to MultiSystems (#315)
• add stat module to compute MAE and RMSE (#316 #330 )
• add the support for abacus/relax (#332)

Enhancements:

• drop conda in the test workflow (#313)
• add dpdata cli docs (#317)
• improve accuracy of sqm input coordinates (#325)
• ouput position difference if cp.pos is inconsistent with cp.cel (#327)
• add UT for to_system for abacus interface (#334)

Bug fixings:

• Fix virial of cp2k (#324)
• update input parameters in abacus.scf UT to be compatible with abacus >= 2.2 (#335)

v0.2.7

New features:

• add driver plugin system framework; migrate DP predict to DPDriver (#277)
• add ML labeling option for vasp ml-aimd OUTCAR (#282)
• add sqm driver (#286)
• support converting ase.Atoms to System and LabeledSystem (#290)
• add HybridDriver (#292)
• add unlabeled abacus STRU read/dump interface (#303)
• support reading xyz files (#306)

Enhancements:

• fix reading SQM minimization output (#288)
• refactor and optimize deepmd/hdf5 MultiSystems (#291)
• add data type; refactor methods (#299)
• adapt abacus/md interface to MD output without stress calculation. (#301)
• dpdata driver <--> ase calculator (#302)

Bug fixings:

• Fix DeprecationWarning in cp2k output parser (#280)
• fix EnergyConversion example (#284)
• fix sqm energy (#283)
• fix DP driver energy shape (#289)
• add empty init.py file to subpackages (#295)
• fix docs in #286 (#308)

v0.2.6

Breaking changes:

• change default precision to float64
• ABACUS versions before 2.2 are not supported anymore.

New features:

• cli (#265)

Enhancement:

• skip UTs when we do not have parmed, ase, pymatgen (#249)
• breaking: adjust the default precision to float64 (#261)
• add the deepmodeling banner to doc (#254)
• add default cells when loading hdf5 data (#262)
• support list for System indexing (#264)
• add docstring to from/to method (#266)
• adapt dpdata interface to ABACUS 2.2.0 (#270)
• generate formats table in doc (#269)
• batch replace 'except:' with 'except Exception:' (#271)

Bug fixings:

• fix bug of duplicated atom names in vasp output (#250)
• fix the vasp 6.3 outcar with ML forces (#251)
• fix sqm/out forces (#267)
• fixed issue #268 about qe/pw/scf (#270)

v0.2.5

New feature:

• add to method for xyz format (#240)

Bug fixings and improvements:

• Fix issues in the UTs and workflow (#229)
• Improve CP2K (#233 #234 #235 )
• add sanitize_guanidine_Catom, in the rdkit sanitizer (#231)
• Improve support for ASE's io library (#238)
• bug_fix | read "nelm" | compatible with vasp6 format change (#239)

v0.2.4

Bug fixings:

• fix a typo in deepmd/hdf5 (#226)
• add importlib_metadata as dependency (#227)

v0.2.3

Bug fixings:

• fix ImportError; add a check for it (#217 #219 #220)
• fix loading nopbc system without box (#218)

v0.2.2

New features:

• format plugin #168 #172
• support deepmd-kit 2.x #169 #207
• add MultiSystem for ASE traj (or any other format can be read by ASE) (#190)
• add deepmd/hdf5 format (#203)
• Implement Support for pymatgen.core.Molecule (#200)
• Added ABACUS MD interface (#208 #214 )

Improvements:

• automatically generate API docs (#189)
• Amber/sqm and Gromacs/gro Enhancement (#198)
• use np.testing.assert_almost_equal to compare numpy arrays (#201)
• Add unit.py to manage unit conversions (#202)

Bug fixings:

• catch rdkit ModuleNotFoundError (#176)
• Support of all lammps dump coordinate style (#179)
• if cp2k output is not converged, return the sys len = 0 (#184)
• fix a bug in AmberMDFormat (#186)
• Bug fix of bond_order_system dump to sdf file (#188)

v0.2.1

New features:

• Support abacus #154
• Support cp2k/restart_aimd_ouput #140
• Support AmberTools sqm/out and BondOrderSystem #157
• Support DP 2.x inference #162

Enhancement

• Support vasp6 OUTCAR #151
• Support parse large forces in Gaussian #155
• Add support for reading and dumping multi-frames for gro file #145
• Add dump system to gaussian input file #145
• Unites for qe/pw/scf's crystal unit atomic positions read in #154