pyiron_atomistics-0.2.38

• Store VASP volumes as numpy arrays (#546)
• Adjust n_print to be at most max_iter in calc_minimize (#541)
• Check SPHInX output class format_black integration (#534)
• Improve Murngahan (#531)
• Revert "include DataConatiner check" (#533)
• include DataConatiner check (#514)
• Dependency updates: #538, #537, #536, #543, #548

pyiron_atomistics-0.2.37

• Remove _QhullUser import (#527)
• Add pint as dependency (#529)
• Some docstrings for phono (#447)
• Dependency updates: #522, #523, #524

pyiron_atomistics-0.2.36

Update Readthedocs (#519)
Selected animation (#513)
Spx refactor (#505)
Make codebase black (#507 and #517)
Dependency updates: #494, #515, #516, #510, #503, #509, #520

pyiron_atomistics-0.2.35

• High index surfaces (#400)
• Consistent indices for StructureStorage.get_structures (#482)
• Dependency updates: #504

pyiron_atomistics-0.2.34

Since pyiron_atomistics-0.2.29 stresses are by default calculated and stored for VASP calculations. However, the stored values were stored in an undocumented order and had the wrong sign. #497 provides a fix by storing the stress as an unambiguous matrix.

• Update to pyiron_base-0.5.0 and add changelog (#501)
• Save VASP stresses as matrix (#497)
• Drop python3.7 support (#500)
• Add cell_only to Vasp.calc_minimize (#498)
• Use current structure instead of output to update previous structure (#483)
• give possibility of setting log_file in LAMMPS (#488)
• Replace Random Atomistics by Lennard Jones in testing (#478)
• Dependency updates: #485, #496, #493, #489

pyiron_atomistics-0.2.33

• Some test modernization (#425)
• Decrease convergence goal (#479)
• revert error (#474)
• Write POSCAR in direct coordinate when selective dynamics is on (#448)
• Strain (#465)
• Tessellation neighbors (#413)
• add error message in qha (#466)
• add assertion test to symmetry permutation (#463)
• Refactor symmetrize_vectors (#462)
• Add callback function for LAMMPS (#458)
• Use numpy.all in NeighborsTrajectory (#461)
• dependency updates: #472, #471, #469, #470, #480

pyiron_atomistics-0.2.32

• More structures (#259)
• Add proper smearing for VASP (#454)
• Try Python 3.10 (#450)
• Remove unused properties in NeighborsTrajectory (#457)
• Do not polute resource_path (#453)
• dependencies: #459

pyiron_atomistics-0.2.31

• Make NeighborTrajectory simpler (#445)
• Use state instead of Settings (#424)
• use unwrapped_positions in displacements (#451)
• Store shells in Neighbors Trajectory (#444)
• replace full output info in str by chemical formula (#439)
• Fix Lammps h5md parser (#446)
• Use FlattenedStorage in NeighborsTrajectory (#387)
• Clear up TypeError in StructureContainer.append (#441)
• Add clear error when calling animate_structure on empty job (#442)
• add get_primitive_cell from spglib (#433)
• dependencies: #449, #432, #437, #430, #456
• GitHub infrastructure: #438

pyiron_atomistics-0.2.30

• Parse irreductible kpoints properly (#423)
• Cluster (atom) positions (#419)
• Make Methfessel Paxton default in SPHInX (#416)
• Pyscal solid liquid (#414)
• dependency updates: #410, #411, #431
• Infrastructure: #429

The update to the new pyiron_base version > 0.4 (#431) fixes some bugs in the writing of numerical data to our storage backend (hdf), see pyiron_base release notes.

pyiron_atomistics-0.2.29

• VASP doesn't save stresses to HDF when run on ISIF=2 (default) (#354)
• Allow hcp 4-axes indices as well (#390)
• [minor] clean up find_mic (#403)
• Fix scaled test (#389)
• dependency updates: #398, #406, #404, #408