Pyiron-contrib

Latest version: v0.1.18

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0.1.18

What's Changed
* Bump pyiron-atomistics from 0.6.0 to 0.6.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1078
* Bump boto3 from 1.34.117 to 1.34.122 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1079
* Add intermixer by samwaseda in https://github.com/pyiron/pyiron_contrib/pull/1101
* VaspFactory: Allow to customize potcars by pmrv in https://github.com/pyiron/pyiron_contrib/pull/1112
* Bump scikit-image from 0.22.0 to 0.24.0 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1088
* Bump pyiron-base from 0.9.0 to 0.9.10 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1109
* Bump h5io-browser from 0.0.12 to 0.0.17 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1113
* Bump pyiron-snippets from 0.1.1 to 0.1.3 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1107
* Bump pyiron-atomistics from 0.6.1 to 0.6.9 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1114
* Bump base/atomistics/pymatgen together by pmrv in https://github.com/pyiron/pyiron_contrib/pull/1119
* Bump distributed from 2024.5.2 to 2024.7.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1104
* Bump boto3 from 1.34.122 to 1.34.152 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1120
* Update lammps notebook by pmrv in https://github.com/pyiron/pyiron_contrib/pull/1121
* Bump matplotlib from 3.8.3 to 3.9.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1100
* Fix and Features for the HandyMan by pmrv in https://github.com/pyiron/pyiron_contrib/pull/1118


**Full Changelog**: https://github.com/pyiron/pyiron_contrib/compare/pyiron_contrib-0.1.17...pyiron_contrib-0.1.18

0.1.17

What's Changed

Use pyiron_snippets

* [patch] use ImportAlarm from pyiron_snippets by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/1066
* [patch] use deprecate from pyiron_snippets by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/1067
* [patch] replace logger with snippets version by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/1073

Features

* Add ElasticTensor by jan-janssen in https://github.com/pyiron/pyiron_contrib/pull/1040
* Update import paths in elastic test by pmrv in https://github.com/pyiron/pyiron_contrib/pull/1075
* Reformat HandyMan by pmrv in https://github.com/pyiron/pyiron_contrib/pull/1038

Version Bumps

* Bump base, atomistics and h5io by pmrv in https://github.com/pyiron/pyiron_contrib/pull/1025
* Bump pympipool from 0.7.13 to 0.7.17 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1010
* Bump boto3 from 1.34.69 to 1.34.79 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1027
* Bump distributed from 2024.3.1 to 2024.4.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1028
* Bump moto from 5.0.4 to 5.0.5 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1031
* Bump pyiron-atomistics from 0.5.0 to 0.5.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1032
* Bump boto3 from 1.34.79 to 1.34.93 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1046
* Bump distributed from 2024.4.1 to 2024.4.2 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1044
* Bump pyiron-atomistics from 0.5.1 to 0.5.3 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1047
* Bump moto from 5.0.5 to 5.0.6 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1048
* Bump pyiron-atomistics from 0.5.3 to 0.5.4 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1053
* Bump distributed from 2024.4.2 to 2024.5.0 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1052
* Bump boto3 from 1.34.93 to 1.34.103 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1055
* Bump moto from 5.0.6 to 5.0.7 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1057
* Bump moto from 5.0.7 to 5.0.8 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1065
* Bump distributed from 2024.5.0 to 2024.5.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1060
* Bump pyiron-base from 0.8 to 0.8.4 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1054
* Bump boto3 from 1.34.103 to 1.34.117 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1069
* Bump h5io-browser from 0.0.10 to 0.0.12 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1039
* Bump moto from 5.0.8 to 5.0.9 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1072
* Bump distributed from 2024.5.1 to 2024.5.2 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1070
* Bump ase from 3.22.1 to 3.23.0 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1071
* Update pympipool to 0.8.4 by jan-janssen in https://github.com/pyiron/pyiron_contrib/pull/1076


**Full Changelog**: https://github.com/pyiron/pyiron_contrib/compare/pyiron_contrib-0.1.16...pyiron_contrib-0.1.17

0.1.16

This released moved all machine learning potential related job classes [pyiron_potentialfit](https://github.com/pyiron/pyiron_potentialfit). Existing projects maybe converted by using the [Project maintenance](https://pyiron-base.readthedocs.io/en/latest/apidoc/pyiron_base.project.maintenance.html#pyiron_base.project.maintenance.LocalMaintenance.update_hdf_types) methods implemented in pyiron_base. Beware that this can take a significant amount of time when converting a large number of jobs. You can speed this up a lot by specifying which job type to look for when calling the maintenance functions. For example to update all `Mlip` jobs you may call

python
pr = Project(...)
pr.maintenance.local.update_hdf_types(hamilton='Mlip')


What's Changed
* Remove potential fitting jobs by pmrv in https://github.com/pyiron/pyiron_contrib/pull/995
* Bump boto3 from 1.34.39 to 1.34.44 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/999
* Bump pyiron-atomistics from 0.4.15 to 0.4.17 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1005
* Bump boto3 from 1.34.44 to 1.34.49 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1006
* Bump pyiron-base from 0.7.8 to 0.7.9 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1004
* Bump matplotlib from 3.8.2 to 3.8.3 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/997
* [patch] Target a particular tag of the actions repo by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/1008
* Bump boto3 from 1.34.49 to 1.34.69 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1019
* Bump pyparsing from 3.1.1 to 3.1.2 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1014
* Bump distributed from 2024.2.0 to 2024.3.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1016
* Add the HandyMan by pmrv in https://github.com/pyiron/pyiron_contrib/pull/1002
* Bump moto from 5.0.1 to 5.0.4 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/1021


**Full Changelog**: https://github.com/pyiron/pyiron_contrib/compare/pyiron_contrib-0.1.15...pyiron_contrib-0.1.16

0.1.15

A plethora of dependency updates

What's Changed
* Bump boto3 from 1.34.11 to 1.34.34 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/980
* Bump h5io-browser from 0.0.6 to 0.0.7 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/982
* Bump pyiron-base from 0.7.2 to 0.7.3 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/986
* Bump pyiron-atomistics from 0.4.11 to 0.4.12 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/987
* Bump pympipool from 0.7.9 to 0.7.11 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/984
* Switch from mock_s3 to mock_aws by jan-janssen in https://github.com/pyiron/pyiron_contrib/pull/988
* Bump moto from 4.2.13 to 5.0.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/985
* Update pyiron_base to 0.7.4 and pyiron_atomistics to 0.4.13 by jan-janssen in https://github.com/pyiron/pyiron_contrib/pull/989
* Bump boto3 from 1.34.34 to 1.34.39 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/991
* Bump distributed from 2024.1.1 to 2024.2.0 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/992
* Bump numpy from 1.26.3 to 1.26.4 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/990
* Bump base, atomistics, and h5io_browser by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/996


**Full Changelog**: https://github.com/pyiron/pyiron_contrib/compare/pyiron_contrib-0.1.14...pyiron_contrib-0.1.15

0.1.14

What's Changed
* unify to max iter by Leimeroth in https://github.com/pyiron/pyiron_contrib/pull/857
* Tinybase: Rework storage interface by pmrv in https://github.com/pyiron/pyiron_contrib/pull/738
* Bump scipy from 1.11.1 to 1.11.2 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/825
* versioneer update to 0.29 by jan-janssen in https://github.com/pyiron/pyiron_contrib/pull/880
* merge main by jan-janssen in https://github.com/pyiron/pyiron_contrib/pull/882
* Bump pyparsing from 3.0.9 to 3.1.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/810
* Remove nofiles classes by jan-janssen in https://github.com/pyiron/pyiron_contrib/pull/873
* Bump boto3 from 1.28.60 to 1.28.62 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/881
* Remove code now living in pyiron_worklfow by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/883
* Bump pyiron-base from 0.6.7 to 0.6.8 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/893
* Bump moto from 4.2.5 to 4.2.6 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/891
* Bump distributed from 2023.9.3 to 2023.10.0 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/892
* Bump scikit-image from 0.21.0 to 0.22.0 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/884
* Bump boto3 from 1.28.62 to 1.28.69 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/895
* Bump moto from 4.2.6 to 4.2.7 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/900
* Bump distributed from 2023.10.0 to 2023.10.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/899
* Bump boto3 from 1.28.69 to 1.28.73 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/898
* add randomization of parameters by Leimeroth in https://github.com/pyiron/pyiron_contrib/pull/901
* Bump boto3 from 1.28.73 to 1.28.78 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/904
* Bump pympipool from 0.7.1 to 0.7.2 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/903
* Bump matplotlib from 3.8.0 to 3.8.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/902
* add tight layout by Leimeroth in https://github.com/pyiron/pyiron_contrib/pull/905
* correct direction and pass dx by samwaseda in https://github.com/pyiron/pyiron_contrib/pull/897
* Fix to_TrainingStorage function of Atomicrex interface by Leimeroth in https://github.com/pyiron/pyiron_contrib/pull/919
* Update mean-field model by raynol-dsouza in https://github.com/pyiron/pyiron_contrib/pull/911
* Combine conda updates by jan-janssen in https://github.com/pyiron/pyiron_contrib/pull/922
* Bump boto3 from 1.28.78 to 1.29.6 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/921
* Bump numpy from 1.26.0 to 1.26.2 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/906
* Bump scipy from 1.11.3 to 1.11.4 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/917
* Bump pympipool from 0.7.5 to 0.7.6 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/923
* Bump moto from 4.2.9 to 4.2.10 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/924
* Bump boto3 from 1.29.6 to 1.29.7 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/925
* Add generic job factories by pmrv in https://github.com/pyiron/pyiron_contrib/pull/896
* Bump pyiron-base from 0.6.9 to 0.6.11 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/929
* Bump pyiron-atomistics from 0.3.7 to 0.3.10 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/932
* Bump moto from 4.2.10 to 4.2.11 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/927
* Bump pympipool from 0.7.6 to 0.7.9 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/931
* Bump boto3 from 1.29.7 to 1.33.6 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/930
* Bump distributed from 2023.11.0 to 2023.12.0 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/928
* Bump pyiron_base to 0.6.12 by pmrv in https://github.com/pyiron/pyiron_contrib/pull/934
* Bump boto3 from 1.33.6 to 1.33.11 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/935
* replace linear regression by ridge regression by samwaseda in https://github.com/pyiron/pyiron_contrib/pull/933
* Bump pyiron-base from 0.6.12 to 0.6.13 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/937
* Bump moto from 4.2.11 to 4.2.12 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/939
* Bump distributed from 2023.12.0 to 2023.12.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/940
* Bump boto3 from 1.33.11 to 1.34.3 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/941
* Bump boto3 from 1.34.3 to 1.34.7 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/942
* Bump pyiron-atomistics from 0.3.12 to 0.4.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/944
* Bump boto3 from 1.34.7 to 1.34.11 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/945
* Bump seaborn from 0.13.0 to 0.13.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/947
* Remove TrainingContainer.to_dict(), because GenericJob now defines th… by pmrv in https://github.com/pyiron/pyiron_contrib/pull/951
* Bump base and atomistics together by pmrv in https://github.com/pyiron/pyiron_contrib/pull/950
* Bump moto from 4.2.12 to 4.2.13 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/953
* Lpatch tinydata by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/962
* Generalize nbands hack by pmrv in https://github.com/pyiron/pyiron_contrib/pull/967
* call super init by Leimeroth in https://github.com/pyiron/pyiron_contrib/pull/971
* [minor] add longer explanation to not selected potential by samwaseda in https://github.com/pyiron/pyiron_contrib/pull/977
* Update shell notebook by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/978
* Tinybase: New Input/Output, Renamed Executors, Storage/Directory brokering by Project by pmrv in https://github.com/pyiron/pyiron_contrib/pull/949
* Lighten the import of pyiron_contrib by niklassiemer in https://github.com/pyiron/pyiron_contrib/pull/968
* Bump distributed from 2023.12.1 to 2024.1.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/974
* Bump seaborn from 0.13.1 to 0.13.2 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/975
* Bump pyiron-base from 0.6.20 to 0.6.22 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/961
* Delete .github/delete-merged-branch-config.yml by jan-janssen in https://github.com/pyiron/pyiron_contrib/pull/957
* Bump pyiron-atomistics from 0.4.6 to 0.4.10 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/981


**Full Changelog**: https://github.com/pyiron/pyiron_contrib/compare/pyiron_contrib-0.1.13...pyiron_contrib-0.1.14

0.1.12

What's Changed
* Make LAMMPS potential algebraic by samwaseda in https://github.com/pyiron/pyiron_contrib/pull/698
* Return output when calling `run` by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/778
* Clean executor fails by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/777
* Node input as args by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/769
* Run the workhorse CI on _all_ pulls by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/782
* Drop python <3.9 from setup.py by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/802
* Parse output labels automatically by liamhuber in https://github.com/pyiron/pyiron_contrib/pull/770
* Downgrade pyparsing by srmnitc in https://github.com/pyiron/pyiron_contrib/pull/800
* Bump distributed from 2023.5.0 to 2023.7.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/801
* Bump matplotlib from 3.7.1 to 3.7.2 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/762
* Bump scipy from 1.10.1 to 1.11.1 by dependabot in https://github.com/pyiron/pyiron_contrib/pull/780


**Full Changelog**: https://github.com/pyiron/pyiron_contrib/compare/pyiron_contrib-0.1.11...pyiron_contrib-0.1.12

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