Atomistics

What's Changed
* Central data classes for output by jan-janssen in https://github.com/pyiron/atomistics/pull/132
* Use Dataclass for ASE and QE by jan-janssen in https://github.com/pyiron/atomistics/pull/131
* Implement get_thermal_properties() for quasi-harmonic by jan-janssen in https://github.com/pyiron/atomistics/pull/133
* Use scipy constants rather than magic numbers by jan-janssen in https://github.com/pyiron/atomistics/pull/134
* Add LAMMPS Langevin Thermostat by jan-janssen in https://github.com/pyiron/atomistics/pull/135
* Readme: Add links to workflows by jan-janssen in https://github.com/pyiron/atomistics/pull/137
* Add thermodynamic integration by jan-janssen in https://github.com/pyiron/atomistics/pull/136
* Introduce data class for thermodynamic output by jan-janssen in https://github.com/pyiron/atomistics/pull/138
* Debye: Remove magic number by jan-janssen in https://github.com/pyiron/atomistics/pull/139
* Fix Quasi Harmonic units bug by jan-janssen in https://github.com/pyiron/atomistics/pull/141
* Refactor workflows by jan-janssen in https://github.com/pyiron/atomistics/pull/142
* Add langevin example to lammps workflow notebook by jan-janssen in https://github.com/pyiron/atomistics/pull/143
* Dataclass for Debye Model by jan-janssen in https://github.com/pyiron/atomistics/pull/140


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.15...atomistics-0.1.16

What's Changed
* Docs: Update axis of thermal expansion plot by jan-janssen in https://github.com/pyiron/atomistics/pull/120
* Quasiharmonic Approximation: Use the same size of supercell for both the energy volume curve and the phonon calculation by jan-janssen in https://github.com/pyiron/atomistics/pull/119
* Define quantities only once by jan-janssen in https://github.com/pyiron/atomistics/pull/118
* Merge main by jan-janssen in https://github.com/pyiron/atomistics/pull/122
* Bump pandas from 2.1.3 to 2.1.4 by dependabot in https://github.com/pyiron/atomistics/pull/125
* Bump spglib from 2.1.0 to 2.2.0 by dependabot in https://github.com/pyiron/atomistics/pull/126
* Refactor output classes by liamhuber in https://github.com/pyiron/atomistics/pull/127
* Run select tests on all PRs, not just those to main by liamhuber in https://github.com/pyiron/atomistics/pull/128
* Separate module for output classes by jan-janssen in https://github.com/pyiron/atomistics/pull/123
* With a dataclass by liamhuber in https://github.com/pyiron/atomistics/pull/121


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.14...atomistics-0.1.15

What's Changed
* Add documentation for workflows by jan-janssen in https://github.com/pyiron/atomistics/pull/103
* Update readme by jan-janssen in https://github.com/pyiron/atomistics/pull/113
* Add support for molecular dynamics inside LAMMPS by jan-janssen in https://github.com/pyiron/atomistics/pull/114
* Use interactive_velocities_getter() by jan-janssen in https://github.com/pyiron/atomistics/pull/115
* merge main by jan-janssen in https://github.com/pyiron/atomistics/pull/117
* Calculate phonons from MD by jan-janssen in https://github.com/pyiron/atomistics/pull/116


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.13...atomistics-0.1.14

What's Changed
* extend quantum espresso test range by jan-janssen in https://github.com/pyiron/atomistics/pull/104
* Bump phonopy from 2.20.0 to 2.21.0 by dependabot in https://github.com/pyiron/atomistics/pull/105
* Quasiharminic: Add additional parameters for get_thermal_properties() by jan-janssen in https://github.com/pyiron/atomistics/pull/109
* LAMMPS: Measure temperature during themal expansion by jan-janssen in https://github.com/pyiron/atomistics/pull/107
* Quasiharminic: Allow the users to choose the fitting method by jan-janssen in https://github.com/pyiron/atomistics/pull/108
* Merge main by jan-janssen in https://github.com/pyiron/atomistics/pull/110
* Add option to calculate stress by jan-janssen in https://github.com/pyiron/atomistics/pull/102
* Add classical harmonic oscillator to quasi-harmonic approximation by jan-janssen in https://github.com/pyiron/atomistics/pull/111


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.12...atomistics-0.1.13

What's Changed
* Test thermal expansion by jan-janssen in https://github.com/pyiron/atomistics/pull/94
* Add test for abstract workflow class by jan-janssen in https://github.com/pyiron/atomistics/pull/95
* Ase volume optimisation by jan-janssen in https://github.com/pyiron/atomistics/pull/96
* Refactor ASE tests by jan-janssen in https://github.com/pyiron/atomistics/pull/98
* Fix circular import by jan-janssen in https://github.com/pyiron/atomistics/pull/99
* Add quantumespresso interface based on pwtools by jan-janssen in https://github.com/pyiron/atomistics/pull/97


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.11...atomistics-0.1.12

What's Changed
* Implement thermal expansion for quasi-harmonic and energy-volume curve by jan-janssen in https://github.com/pyiron/atomistics/pull/93


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.10...atomistics-0.1.11