Atomistics

Latest version: v0.2.4

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0.1.3

What's Changed
* Merge LAMMPS classes in one module by jan-janssen in https://github.com/pyiron/atomistics/pull/64
* Fix when phonopy is not installed by jan-janssen in https://github.com/pyiron/atomistics/pull/66
* energy volume curve - use axes = ("x", "y", "z") rather than axes = ["x", "y", "z"] by jan-janssen in https://github.com/pyiron/atomistics/pull/63
* Use LAMMPS potentials provided by iprpy-data conda package by jan-janssen in https://github.com/pyiron/atomistics/pull/68
* Refactor evcurve workflow by jan-janssen in https://github.com/pyiron/atomistics/pull/70
* Implement get_potential_by_name() for quick lookup of LAMMPS potentials by jan-janssen in https://github.com/pyiron/atomistics/pull/69


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.2...atomistics-0.1.3

0.1.2

What's Changed
* Use trusted publisher functionality from pypi by jan-janssen in https://github.com/pyiron/atomistics/pull/61


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.1...atomistics-0.1.2

0.1.1

What's Changed
* Update setup for publishing README on pypi by jan-janssen in https://github.com/pyiron/atomistics/pull/60


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.0...atomistics-0.1.1

0.1.0

What's Changed
* Simplify import by jan-janssen in https://github.com/pyiron/atomistics/pull/56
* First version of the documentation by jan-janssen in https://github.com/pyiron/atomistics/pull/57
* Rename calculators to workflows by jan-janssen in https://github.com/pyiron/atomistics/pull/58
* Update Documentation by jan-janssen in https://github.com/pyiron/atomistics/pull/59


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.0.7...atomistics-0.1.0

0.0.7

What's Changed
* Update pylammpsmpi to 0.2.3 by jan-janssen in https://github.com/pyiron/atomistics/pull/44
* Use Coveralls Github action by jan-janssen in https://github.com/pyiron/atomistics/pull/46
* Add calculator for siesta by jan-janssen in https://github.com/pyiron/atomistics/pull/24
* Call LAMMPS with explicit arguments to clarify the task conversion by jan-janssen in https://github.com/pyiron/atomistics/pull/49
* Tests: Rename `structure_dict` to `task_dict` by jan-janssen in https://github.com/pyiron/atomistics/pull/51
* Add minimal test environment by jan-janssen in https://github.com/pyiron/atomistics/pull/53
* Fix LAMMPS unit tests by jan-janssen in https://github.com/pyiron/atomistics/pull/52
* Add langevin by jan-janssen in https://github.com/pyiron/atomistics/pull/54
* Implement structure optimization protocol by jan-janssen in https://github.com/pyiron/atomistics/pull/50


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.0.6...atomistics-0.0.7

0.0.6

What's Changed
* Implement new ASE based interface by jan-janssen in https://github.com/pyiron/atomistics/pull/26
* Combine LAMMPS test and EMT test by jan-janssen in https://github.com/pyiron/atomistics/pull/30
* Add the centralized pr-labeled workflow for running black formatting by liamhuber in https://github.com/pyiron/atomistics/pull/34
* Abstract calculator by liamhuber in https://github.com/pyiron/atomistics/pull/33
* Bump gpaw from 23.6.1 to 23.9.1 by dependabot in https://github.com/pyiron/atomistics/pull/39
* Bump scipy from 1.11.2 to 1.11.3 by dependabot in https://github.com/pyiron/atomistics/pull/40
* Bump spglib from 2.0.2 to 2.1.0 by dependabot in https://github.com/pyiron/atomistics/pull/32
* Bump numpy from 1.23.5 to 1.26.0 by dependabot in https://github.com/pyiron/atomistics/pull/38
* Merge main by jan-janssen in https://github.com/pyiron/atomistics/pull/43
* Update versioneer to 0.29 by jan-janssen in https://github.com/pyiron/atomistics/pull/41

New Contributors
* liamhuber made their first contribution in https://github.com/pyiron/atomistics/pull/34
* dependabot made their first contribution in https://github.com/pyiron/atomistics/pull/39

**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.0.5...atomistics-0.0.6

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