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

v0.2.0

New features:

• Replace atoms with certain name by atoms with another type. #120
• Parse virial of cp2k #113
• Export energy, forces and virials to ASE atoms #121
• Running coordination number #122

Improvements:

• Switch to github action for unittest. Do not support py3.5 anymore.

Bug fixings

• cp2k coordinate unit conversion #127
• cp2k double cell bug and no virial information case #118
• fix bug in reading forces from OUTCAR #132

0.1.19

Fix bug of append systems with different formula

0.1.18

New feature:

• Method MultiSystem.from_dir support type_map && sorted glob.glob
• Convert LabeledSystem to pymatgen's ComputedStructureEntry
• MultiSystems for deepmd/raw and deepmd/npy
• Predict MultiSystems
• Sort atoms according to the type_map of user input instead of alphabetic order

Bug fixings:

• fix bug in lammps/dump: fractional coord should not shift origin
• fix bug #74
• fix bug of to_ase_structure in #98
• fix fhi-amis multi-elements bug
• fix double count bug in cp2k

0.1.17

Bug fixing:

• gromacs module installation

0.1.16

New features:

• support amber MD trajectory
• support FHI-AIMS MD and SCF outputs
• support gromacs .gro configuration
• support slice in MultiSystem
• predict energy, force and virial from a deep potential model
• support RDF calculation

0.1.15

New features:

• support pwmat

0.1.14

New features:

• Shuffle system
• Remove the pbc of the system

Bug fixings:

• Some bugs in qe/cp/traj

Code:

• Function register for a more flexible fmt support

0.1.13

New features:

• Replicate and disturb simulation cell
• Support cp2k/aimd_output
• Support nopbc
• Support interfaces to ase and pymatgen structures