Pyiron-potentialfit

Latest version: v0.3.7

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0.3.7

What's Changed

Changes
* ASSYST: Small fixes for collinear data by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/142

Dependencies
* Update pyxtal requirement from <0.7,>=0.6.0 to >=0.6.0,<1.1 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/137
* Update pyxtal in env files by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/138


**Full Changelog**: https://github.com/pyiron/pyiron_potentialfit/compare/pyiron_potentialfit-0.3.6...pyiron_potentialfit-0.3.7

0.3.6

What's Changed

This release merely fixed dependencies.

* Bump pyiron-contrib from 0.1.16 to 0.1.18 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/128
* Bump pyiron-base from 0.9.10 to 0.9.12 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/132
* Fix duplicate and inconsistant base/atomistics by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/134


**Full Changelog**: https://github.com/pyiron/pyiron_potentialfit/compare/pyiron_potentialfit-0.3.5...pyiron_potentialfit-0.3.6

0.3.5

What's Changed
* More changes wrt to magnetic ASSYST by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/129


**Full Changelog**: https://github.com/pyiron/pyiron_potentialfit/compare/pyiron_potentialfit-0.3.4...pyiron_potentialfit-0.3.5

0.3.4

What's Changed

The module spgfit has been partly moved to a new submodule `assyst`, consistent with the paper describing it. The cli tools from spgfit are still available and data generated previously should be backwards compatible.

* Start renaming spgfit to Assyst again by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/124
* Update Notebooks by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/125

Bumps
* Bump pyiron-base from 0.9.6 to 0.9.10 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/120
* Bump pyiron-atomistics from 0.6.4 to 0.6.9 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/121
* Bump snippets by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/123

**Full Changelog**: https://github.com/pyiron/pyiron_potentialfit/compare/pyiron_potentialfit-0.3.3...pyiron_potentialfit-0.3.4

0.3.3

What's Changed

Features
* Add MTP tutorial notebook by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/73
* SpgFit: Add flag to allow POSCAR export by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/82
* TrainingPlots: Add axis labels to energy_distance by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/93
* Make iterative create_structure_set clearer by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/96
* Rewrite CLI/Vasp configuration by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/98
* Write and return default mlip.ini in potential_files by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/110
* Fix some issues with potential plotting functions and add new ones by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/113
* Add simple run function and use in notebook by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/116

Fixes
* fix yaml load issues by srmnitc in https://github.com/pyiron/pyiron_potentialfit/pull/77
* SpgFit: Fix error metrics by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/81
* Decrease default no of cores in notebook by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/84
* import from snippets by Leimeroth in https://github.com/pyiron/pyiron_potentialfit/pull/90
* Fix typos by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/97
* fix get_table update bug by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/112
* Add mlip citation by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/117

Bumps
* Bump pyiron-atomistics from 0.5.2 to 0.5.4 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/75
* Bump pyiron-base from 0.8.2 to 0.8.3 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/76
* Bump pyiron-base from 0.8.3 to 0.8.4 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/78
* Bump scipy from 1.13.0 to 1.13.1 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/86
* Bump ase from 3.22.1 to 3.23.0 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/89
* Bump pyiron-atomistics from 0.5.4 to 0.6.1 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/92
* Bump pyiron-base from 0.8.4 to 0.9.1 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/91
* Bump pyiron-base from 0.9.1 to 0.9.4 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/101
* Bump pyiron-atomistics from 0.6.1 to 0.6.2 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/99
* Bump pyiron-base from 0.9.4 to 0.9.5 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/106
* Bump pyiron-atomistics from 0.6.2 to 0.6.3 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/104
* Bump pyiron-base from 0.9.5 to 0.9.6 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/109
* Bump scipy from 1.13.1 to 1.14.0 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/105
* Bump pyiron-atomistics from 0.6.3 to 0.6.4 by dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/114

New Contributors
* srmnitc made their first contribution in https://github.com/pyiron/pyiron_potentialfit/pull/77

**Full Changelog**: https://github.com/pyiron/pyiron_potentialfit/compare/pyiron_potentialfit-0.3.2...pyiron_potentialfit-0.3.3

0.3.2

What's Changed
* Add space to env files by pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/72

Currently conda forge feedstock is not building. Maybe it's this.

**Full Changelog**: https://github.com/pyiron/pyiron_potentialfit/compare/pyiron_potentialfit-0.3.1...pyiron_potentialfit-0.3.2

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