Dpdata

Latest version: v0.2.20

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0.2.7

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)

0.2.6

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)

0.2.5

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)

0.2.4

Bug fixings:
- fix a typo in deepmd/hdf5 (226)
- add importlib_metadata as dependency (227)

0.2.3

Bug fixings:
- fix ImportError; add a check for it (217 219 220)
- fix loading nopbc system without box (218)

0.2.2

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)

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