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Merge pull request #501 from pyiron/prepare_release
Update to pyiron_base-0.5.0 and add changelog
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| # Unreleased | ||
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| # 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. | ||
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| - 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 | ||
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| # 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 | ||
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| # 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 | ||
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| # 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 | ||
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| # 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 | ||
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| 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](https://github.com/pyiron/pyiron_base/releases/tag/pyiron_base-0.4.0). | ||
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| # 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 | ||
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| # pyiron_atomistics-0.2.28 | ||
| - Fix structure check in `restart()` (#392) | ||
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| # pyiron_atomistics-0.2.27 | ||
| - Adapt to removal of load_object (#386) | ||
| - Don't conflict with HasHDF in StructureStorage (#376) | ||
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| # pyiron_atomistics-0.2.26 | ||
| - pep8 for sphinx (#373) | ||
| - Bind creator at import (#347) | ||
| - Lammps style full - fix numpy warnings (#367) | ||
| - Water interactive fix (#366) | ||
| - Update base.py (#346) | ||
| - Support full style without bonds (#365) | ||
| - Strain (#364) | ||
| - Use StructureStorage in StructureContainer (#344) | ||
| - Explicitly specify water potential (#353) | ||
| - Add automatic labeling for integration tests (#361) | ||
| - Consistent atoms order (#338) | ||
| - Add Wrapper for Atomsk Structure Creation (#260) | ||
| - replace strain by master job name (#355) | ||
| - change pointer to copy (#350) | ||
| - Fixes for pyiron table (#329) | ||
| - Don't specify force tolerance if only optimizing cell (#339) | ||
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| # pyiron_atomistics-0.2.25 | ||
| - Strain (#328) | ||
| - Properly implement `HasStructure` for `StructureContainer` (#331) | ||
| - Move StructureStorage from pyiron_contrib (#327) | ||
| - Use correct role name for sphinx (#330) | ||
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| # pyiron_atomistics-0.2.24 | ||
| Update to pyiron_base-0.3.0 | ||
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| # pyiron_atomistics-0.2.23 | ||
| - Hotfix: Handle empty indices (#284) | ||
| - Interactive units (#295) | ||
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| # pyiron_atomistics-0.2.22 | ||
| - Outcar bands (#299) | ||
| - Add error message if `Murnaghan.plot` is called on unfinished jobs (#291) | ||
| - Make Atoms() faster via caches (#224) | ||
| - Create new Atoms in `get_structure` if size changes (#241) | ||
| - add mode in `get_neighborhood` (#285) | ||
| - Equivalent points (#280) | ||
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| # pyiron_atomistics-0.2.21 | ||
| - Neighbor analysis for the entire trajectory (#251) | ||
| - Get neighbors (#239) | ||
| - Save all VCSGC parameters in generic input (#262) | ||
| - Only force skew when tensions are applied(#263) | ||
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| # pyiron_atomistics-0.2.20 | ||
| Bugfix: | ||
| - Estimate width (#272) | ||
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| # pyiron_atomistics-0.2.19 | ||
| * Extending the units class (#271) | ||
| * interactive_prepare (#235) | ||
| * Centrosymmetry (#261) | ||
| * Add HasStructure to Trajectory (#270) | ||
| * scf_residue unit corrected (#266) | ||
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| # pyiron_atomistics-0.2.18 | ||
| - Analysis of Atomic structure updated | ||
| - Update to vasp job: raise error for non-zero pressure | ||
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| # pyiron_atomistics-0.2.17 | ||
| - Enable `use_pressure = False` (#237) | ||
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| # pyiron_atomistics-0.2.16 | ||
| - Get interstitials: New feature to find interstitial sites (#219) | ||
| - Phonopy options: Expose additional argument `number_of_snapshots` (#213) | ||
| - VASP - change NSW if interactive (#220) | ||
| - Use new copy hook (#201) | ||
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| # pyiron_atomistics-0.2.15 | ||
| - Proper conversion of LAMMPS output into pyiron units on parsing | ||
| - Fix to stop convergence checks for interactive jobs! | ||
| - Support newest LAMMPS version | ||
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| # pyiron_atomistics-0.2.14 | ||
| * Add optional method to allow non-integer frames | ||
| * Bump to pyiron_base-0.2.15 to avoid breaking copy bug, see [here](https://github.com/pyiron/pyiron_atomistics/issues/223) | ||
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| # pyiron_atomistics-0.2.13 | ||
| - Steinhardt interface | ||
| - remove tree-internal periodic boundary detection | ||
| - Make ´delete_existing_job´ available to the ´AtomisticGenericJob´ class | ||
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| # pyiron_atomistics-0.2.12 | ||
| - getting structure faster | ||
| - updating atoms symbols via atoms.symbols | ||
| - Steinhardt parameter implementation | ||
| - Badr analysis |
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