pyiron_potentialfit-0.3.8

What's Changed

Features

• Use DistanceFilter more and allow uniform use of min_dist as a dict by @pmrv in #154
• Assyst stability by @pmrv in #159
• Add support for ACE in assyst tools by @pmrv in #160
• Added testing datasets as TrainingContainers by @HaithamGaafer in #167
• Parsing time from logfile for training/testing Loss and Ladder steps by @HaithamGaafer in #168
• Added testing_data property similar to training_data by @HaithamGaafer in #172
• Implement new add_testing methods for Mlip by @pmrv in #179

Bug Fixes

• Fixed Parsing time bug found for testing dataset by @HaithamGaafer in #171
• Assorted bug fixes in assyst by @pmrv in #177

Version Bumps

• Use _from_dict methods in LammpsMlip by @pmrv in #152
• Save job id of training containers in pacemaker jobs by @pmrv in #151
• Only read training job id when present by @pmrv in #153
• Update pyiron/actions version to 3.3.3 by @pmrv in #178
• Bump pyiron-base from 0.9.11 to 0.10.9 by @dependabot in #175

New Contributors

• @HaithamGaafer made their first contribution in #167

Full Changelog: pyiron_potentialfit-0.3.7...pyiron_potentialfit-0.3.8

pyiron_potentialfit-0.3.7

What's Changed

Changes

• ASSYST: Small fixes for collinear data by @pmrv in #142

Dependencies

• Update pyxtal requirement from <0.7,>=0.6.0 to >=0.6.0,<1.1 by @dependabot in #137
• Update pyxtal in env files by @pmrv in #138

Full Changelog: pyiron_potentialfit-0.3.6...pyiron_potentialfit-0.3.7

pyiron_potentialfit-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 #128
• Bump pyiron-base from 0.9.10 to 0.9.12 by @dependabot in #132
• Fix duplicate and inconsistant base/atomistics by @pmrv in #134

Full Changelog: pyiron_potentialfit-0.3.5...pyiron_potentialfit-0.3.6

pyiron_potentialfit-0.3.5

What's Changed

• More changes wrt to magnetic ASSYST by @pmrv in #129

Full Changelog: pyiron_potentialfit-0.3.4...pyiron_potentialfit-0.3.5

pyiron_potentialfit-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 #124
• Update Notebooks by @pmrv in #125

Bumps

• Bump pyiron-base from 0.9.6 to 0.9.10 by @dependabot in #120
• Bump pyiron-atomistics from 0.6.4 to 0.6.9 by @dependabot in #121
• Bump snippets by @pmrv in #123

Full Changelog: pyiron_potentialfit-0.3.3...pyiron_potentialfit-0.3.4

pyiron_potentialfit-0.3.3

What's Changed

Features

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

Fixes

• fix yaml load issues by @srmnitc in #77
• SpgFit: Fix error metrics by @pmrv in #81
• Decrease default no of cores in notebook by @pmrv in #84
• import from snippets by @Leimeroth in #90
• Fix typos by @pmrv in #97
• fix get_table update bug by @pmrv in #112
• Add mlip citation by @pmrv in #117

Bumps

• Bump pyiron-atomistics from 0.5.2 to 0.5.4 by @dependabot in #75
• Bump pyiron-base from 0.8.2 to 0.8.3 by @dependabot in #76
• Bump pyiron-base from 0.8.3 to 0.8.4 by @dependabot in #78
• Bump scipy from 1.13.0 to 1.13.1 by @dependabot in #86
• Bump ase from 3.22.1 to 3.23.0 by @dependabot in #89
• Bump pyiron-atomistics from 0.5.4 to 0.6.1 by @dependabot in #92
• Bump pyiron-base from 0.8.4 to 0.9.1 by @dependabot in #91
• Bump pyiron-base from 0.9.1 to 0.9.4 by @dependabot in #101
• Bump pyiron-atomistics from 0.6.1 to 0.6.2 by @dependabot in #99
• Bump pyiron-base from 0.9.4 to 0.9.5 by @dependabot in #106
• Bump pyiron-atomistics from 0.6.2 to 0.6.3 by @dependabot in #104
• Bump pyiron-base from 0.9.5 to 0.9.6 by @dependabot in #109
• Bump scipy from 1.13.1 to 1.14.0 by @dependabot in #105
• Bump pyiron-atomistics from 0.6.3 to 0.6.4 by @dependabot in #114

New Contributors

• @srmnitc made their first contribution in #77

Full Changelog: pyiron_potentialfit-0.3.2...pyiron_potentialfit-0.3.3

pyiron_potentialfit-0.3.2

What's Changed

• Add space to env files by @pmrv in #72

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

Full Changelog: pyiron_potentialfit-0.3.1...pyiron_potentialfit-0.3.2

pyiron_potentialfit-0.3.1

What's Changed

• Version bumps
• Spgfit: Add library/CLI to generate training data for MLIPs automatically by @pmrv in #64
• Updates to Spgfit: Includes example notebook by @pmrv in #70
• Atomixrex-xml-instead-of-poscar by @Leimeroth in #61
• FIx PacemakerJob by @jyang2009 in #69

New Contributors

• @Leimeroth made their first contribution in #61
• @jyang2009 made their first contribution in #69

Full Changelog: pyiron_potentialfit-0.2.0...pyiron_potentialfit-0.3.1

pyiron_potentialfit-0.3.0

What's Changed

• Bump pyiron-atomistics from 0.4.16 to 0.5.0 by @dependabot in #58
• Spgfit: Add library/CLI to generate training data for MLIPs automatically by @pmrv in #64
• Bump pyiron-atomistics from 0.5.0 to 0.5.1 by @dependabot in #63
• Bump pyiron-base from 0.7.9 to 0.8.1 by @dependabot in #62

Full Changelog: pyiron_potentialfit-0.2.0...pyiron_potentialfit-0.3.0

pyiron_potentialfit-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 #48
• Implement from_dict by @pmrv in #49
• Bump numpy from 1.26.2 to 1.26.4 by @dependabot in #50
• use project_hdf5 in pacemaker instead of job directly by @pmrv in #52
• Ensure Species entries are strings by @pmrv in #53
• Do not crash in convergence_check if error.out missing by @pmrv in #55
• Bump matplotlib from 3.8.2 to 3.8.3 by @dependabot in #42

Full Changelog: pyiron_potentialfit-0.1.0...pyiron_potentialfit-0.2.0