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Abinit workflows#90

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davidwaroquiers merged 60 commits intodavidwaroquiers:abinit_workflowsdavidwaroquiers/atomate2:abinit_workflowsfrom gpetretto:abinit2gpetretto/atomate2:abinit2Copy head branch name to clipboardMay 5, 2023

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Commits

Commits on Mar 21, 2023

• Adapt number of bands in preconverge step

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• Fix tests

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• Merge branch 'materialsproject:main' into Fix_preconverge

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• Fix tests

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• Merge branch 'Fix_preconverge' of github.com:JaGeo/atomate2 into Fix_preconverge

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• Change kpoint schmema

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• Tutorial

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• precommit

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• inrease density

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Commits on Mar 22, 2023

• First pass at implementing LobsterUniformMaker

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• Remove append_name

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• Fix tests

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• Fix precommit

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• Fix schema if describe is None

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• Add tests for uniform maker

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• Fix linting

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• make constant

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• Merge pull request materialsproject#277 from JaGeo/Fix_preconverge

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Commits on Mar 24, 2023

• fix lso dos of lobster being not saved in schema

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• Merge pull request materialsproject#279 from naik-aakash/fix_schema_lsodos

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Commits on Mar 26, 2023

• Update schemas.py

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Commits on Mar 27, 2023

• Bump pydantic from 1.10.6 to 1.10.7

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• Merge pull request materialsproject#284 from materialsproject/dependabot/pip/pydantic-1.10.7

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• Bump pymatgen from 2023.3.10 to 2023.3.23

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• Bump pymatgen-analysis-defects from 2023.3.3 to 2023.3.25

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• Merge pull request materialsproject#285 from materialsproject/dependabot/pip/pymatgen-analysis-defects-2023.3.25

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• Merge pull request materialsproject#281 from materialsproject/dependabot/pip/pymatgen-2023.3.23

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• Merge branch 'materialsproject:main' into fix_schema_lsodos

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Commits on Mar 28, 2023

• fix linting error and update lobsterpy version

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• Merge pull request materialsproject#286 from naik-aakash/fix_schema_lsodos

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• Bump emmet-core from 0.51.0 to 0.51.6

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• Merge pull request materialsproject#288 from materialsproject/dependabot/pip/emmet-core-0.51.6

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• fix _get_strong_bonds function

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• Merge pull request materialsproject#289 from naik-aakash/fix_get_strong_bonds_lobster_schema

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• Autoupdate pre-commit

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Commits on Mar 31, 2023

• rm hostname

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• dummy field to make existing fws not error out

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Commits on Apr 1, 2023

• Merge pull request materialsproject#292 from jmmshn/rm_host

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Commits on Apr 3, 2023

• Bump ipython from 8.11.0 to 8.12.0

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• Merge pull request materialsproject#294 from materialsproject/dependabot/pip/ipython-8.12.0

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• Bump phonopy from 2.17.2 to 2.18.0

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• Merge pull request materialsproject#295 from materialsproject/dependabot/pip/phonopy-2.18.0

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• update

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• update

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• Merge remote-tracking branch 'mp/main' into main

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• update

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• update

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• update

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• Merge branch 'main' into dev

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• update

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Commits on Apr 5, 2023

• Merge pull request materialsproject#297 from jmmshn/dev

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Commits on Apr 10, 2023

• Bump pymatgen-analysis-defects from 2023.3.25 to 2023.4.5

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• Merge pull request materialsproject#305 from materialsproject/dependabot/pip/pymatgen-analysis-defects-2023.4.5

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• Bump pytest from 7.2.2 to 7.3.0

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• Merge pull request materialsproject#307 from materialsproject/dependabot/pip/pytest-7.3.0

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Commits on Apr 17, 2023

• change logic of input set generator. update tests

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• update abipy version

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• Merge remote-tracking branch 'upstream/main' into abinit2

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• fix lint

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• more lint

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