Pyiron-potentialfit

Latest version: v0.3.7

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0.3.1

What's Changed
* Version bumps
* Spgfit: Add library/CLI to generate training data for MLIPs automatically by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/64
* Updates to Spgfit: Includes example notebook by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/70
* Atomixrex-xml-instead-of-poscar by Leimeroth in https://github.com/pyiron/pyiron_potentialfit/pull/61
* FIx PacemakerJob by jyang2009 in https://github.com/pyiron/pyiron_potentialfit/pull/69

New Contributors
* Leimeroth made their first contribution in https://github.com/pyiron/pyiron_potentialfit/pull/61
* jyang2009 made their first contribution in https://github.com/pyiron/pyiron_potentialfit/pull/69

**Full Changelog**: https://github.com/pyiron/pyiron_potentialfit/compare/pyiron_potentialfit-0.2.0...pyiron_potentialfit-0.3.1

0.3.0

What's Changed
* Bump pyiron-atomistics from 0.4.16 to 0.5.0 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/58
* Spgfit: Add library/CLI to generate training data for MLIPs automatically by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/64
* Bump pyiron-atomistics from 0.5.0 to 0.5.1 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/63
* Bump pyiron-base from 0.7.9 to 0.8.1 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/62


**Full Changelog**: https://github.com/pyiron/pyiron_potentialfit/compare/pyiron_potentialfit-0.2.0...pyiron_potentialfit-0.3.0

0.2.0

Notably this contains fixes for Mlip/LammpsMlip that previously crashed due to changes in the HDF serialization in base and atomistics.

What's Changed
* Support to_dict way of serializing by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/48
* Implement from_dict by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/49
* Bump numpy from 1.26.2 to 1.26.4 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/50
* use project_hdf5 in pacemaker instead of job directly by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/52
* Ensure Species entries are strings by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/53
* Do not crash in convergence_check if error.out missing by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/55
* Bump matplotlib from 3.8.2 to 3.8.3 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/42


**Full Changelog**: https://github.com/pyiron/pyiron_potentialfit/compare/pyiron_potentialfit-0.1.0...pyiron_potentialfit-0.2.0

0.1.0

What's Changed
* Update to latest changes on contrib and prepare for the removal of the jobs from there
* remove fitsnap; current implementation is broken and will be updated at a future date
* update dependencies

**Full Changelog**: https://github.com/pyiron/pyiron_potentialfit/compare/pyiron_potentialfit-0.0.1...pyiron_potentialfit-0.1.0

0.0.1

Initial release

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