pyiron-potentialfit - pyiron_potentialfit-0.3.11

What's Changed

• Minor bug fixes in ASSYST by @pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/197
• Prototype to fix inner cut off functions in ACE by @pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/196

Full Changelog: https://github.com/pyiron/pyironpotentialfit/compare/pyironpotentialfit-0.3.10...pyiron_potentialfit-0.3.11

- Jupyter Notebook
Published by pmrv 12 months ago

pyiron-potentialfit - pyiron_potentialfit-0.3.10

What's Changed

• Remove dependency on contrib by @pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/195

Full Changelog: https://github.com/pyiron/pyironpotentialfit/compare/pyironpotentialfit-0.3.9...pyiron_potentialfit-0.3.10

- Jupyter Notebook
Published by pmrv 12 months ago

pyiron-potentialfit - pyiron_potentialfit-0.3.9

Version Bumps

• Bump pyironbase and pyironatomistics and fix resulting problems by @Leimeroth in https://github.com/pyiron/pyiron_potentialfit/pull/194

Full Changelog: https://github.com/pyiron/pyironpotentialfit/compare/pyironpotentialfit-0.3.8...pyiron_potentialfit-0.3.9

- Jupyter Notebook
Published by pmrv about 1 year ago

pyiron-potentialfit - pyiron_potentialfit-0.3.8

What's Changed

Features

• Use DistanceFilter more and allow uniform use of mindist as a dict by @pmrv in https://github.com/pyiron/pyironpotentialfit/pull/154
• Assyst stability by @pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/159
• Add support for ACE in assyst tools by @pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/160
• Added testing datasets as TrainingContainers by @HaithamGaafer in https://github.com/pyiron/pyiron_potentialfit/pull/167
• Parsing time from logfile for training/testing Loss and Ladder steps by @HaithamGaafer in https://github.com/pyiron/pyiron_potentialfit/pull/168
• Added testingdata property similar to trainingdata by @HaithamGaafer in https://github.com/pyiron/pyiron_potentialfit/pull/172
• Implement new addtesting methods for Mlip by @pmrv in https://github.com/pyiron/pyironpotentialfit/pull/179

Bug Fixes

• Fixed Parsing time bug found for testing dataset by @HaithamGaafer in https://github.com/pyiron/pyiron_potentialfit/pull/171
• Assorted bug fixes in assyst by @pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/177

Version Bumps

• Use fromdict methods in LammpsMlip by @pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/152
• Save job id of training containers in pacemaker jobs by @pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/151
• Only read training job id when present by @pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/153
• Update pyiron/actions version to 3.3.3 by @pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/178
• Bump pyiron-base from 0.9.11 to 0.10.9 by @dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/175

New Contributors

• @HaithamGaafer made their first contribution in https://github.com/pyiron/pyiron_potentialfit/pull/167

Full Changelog: https://github.com/pyiron/pyironpotentialfit/compare/pyironpotentialfit-0.3.7...pyiron_potentialfit-0.3.8

- Jupyter Notebook
Published by pmrv over 1 year ago

pyiron-potentialfit - pyiron_potentialfit-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/pyironpotentialfit/compare/pyironpotentialfit-0.3.6...pyiron_potentialfit-0.3.7

- Jupyter Notebook
Published by pmrv almost 2 years ago

pyiron-potentialfit - 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 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/pyironpotentialfit/compare/pyironpotentialfit-0.3.5...pyiron_potentialfit-0.3.6

- Jupyter Notebook
Published by pmrv almost 2 years ago

pyiron-potentialfit - pyiron_potentialfit-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/pyironpotentialfit/compare/pyironpotentialfit-0.3.4...pyiron_potentialfit-0.3.5

- Jupyter Notebook
Published by pmrv almost 2 years ago

pyiron-potentialfit - 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 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/pyironpotentialfit/compare/pyironpotentialfit-0.3.3...pyiron_potentialfit-0.3.4

- Jupyter Notebook
Published by pmrv almost 2 years ago

pyiron-potentialfit - pyiron_potentialfit-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 energydistance by @pmrv in https://github.com/pyiron/pyironpotentialfit/pull/93
• Make iterative createstructureset 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 potentialfiles by @pmrv in https://github.com/pyiron/pyironpotentialfit/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 gettable update bug by @pmrv in https://github.com/pyiron/pyironpotentialfit/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/pyironpotentialfit/compare/pyironpotentialfit-0.3.2...pyiron_potentialfit-0.3.3

- Jupyter Notebook
Published by pmrv almost 2 years ago

pyiron-potentialfit - pyiron_potentialfit-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/pyironpotentialfit/compare/pyironpotentialfit-0.3.1...pyiron_potentialfit-0.3.2

- Jupyter Notebook
Published by pmrv about 2 years ago

pyiron-potentialfit - pyiron_potentialfit-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/pyironpotentialfit/compare/pyironpotentialfit-0.2.0...pyiron_potentialfit-0.3.1

- Jupyter Notebook
Published by pmrv about 2 years ago

pyiron-potentialfit - pyiron_potentialfit-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/pyironpotentialfit/compare/pyironpotentialfit-0.2.0...pyiron_potentialfit-0.3.0

- Jupyter Notebook
Published by pmrv about 2 years ago

pyiron-potentialfit - 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 todict way of serializing by @pmrv in https://github.com/pyiron/pyironpotentialfit/pull/48
• Implement fromdict by @pmrv in https://github.com/pyiron/pyironpotentialfit/pull/49
• Bump numpy from 1.26.2 to 1.26.4 by @dependabot in https://github.com/pyiron/pyiron_potentialfit/pull/50
• use projecthdf5 in pacemaker instead of job directly by @pmrv in https://github.com/pyiron/pyironpotentialfit/pull/52
• Ensure Species entries are strings by @pmrv in https://github.com/pyiron/pyiron_potentialfit/pull/53
• Do not crash in convergencecheck if error.out missing by @pmrv in https://github.com/pyiron/pyironpotentialfit/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/pyironpotentialfit/compare/pyironpotentialfit-0.1.0...pyiron_potentialfit-0.2.0

- Jupyter Notebook
Published by pmrv about 2 years ago

pyiron-potentialfit - pyiron_potentialfit-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/pyironpotentialfit/compare/pyironpotentialfit-0.0.1...pyiron_potentialfit-0.1.0

- Jupyter Notebook
Published by pmrv over 2 years ago

pyiron-potentialfit - pyiron_potentialfit 0.0.1

Initial release

- Jupyter Notebook
Published by jan-janssen over 2 years ago