Atomistics

Latest version: v0.1.32

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0.1.14

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

0.1.13

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

0.1.12

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

0.1.11

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

0.1.10

What's Changed
* LAMMPS: Move commands to separate file by jan-janssen in https://github.com/pyiron/atomistics/pull/90
* Refactor the calculators to be more functional by jan-janssen in https://github.com/pyiron/atomistics/pull/91
* Add thermal expansion example for LAMMPS by jan-janssen in https://github.com/pyiron/atomistics/pull/89


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.9...atomistics-0.1.10

0.1.9

What's Changed
* Update readthedocs environment by jan-janssen in https://github.com/pyiron/atomistics/pull/85
* Bump structuretoolkit from 0.0.12 to 0.0.15 by dependabot in https://github.com/pyiron/atomistics/pull/87
* Bump pylammpsmpi from 0.2.6 to 0.2.8 by dependabot in https://github.com/pyiron/atomistics/pull/86
* Update pylammpsmpi 0.2.9 by jan-janssen in https://github.com/pyiron/atomistics/pull/88


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.8...atomistics-0.1.9

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