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.pre-commit-config.yaml
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ci:
autofix_prs: true
autoupdate_commit_msg: 'Devops: Update pre-commit dependencies'
autoupdate_schedule: quarterly
skip: [mypy, generate-conda-environment, validate-conda-environment, verdi-autodocs]
repos:
- repo: https://github.com/pre-commit/pre-commit-hooks
rev: v5.0.0
hooks:
- id: check-merge-conflict
- id: check-yaml
- id: double-quote-string-fixer
- id: end-of-file-fixer
exclude: &exclude_pre_commit_hooks >
(?x)^(
tests/.*(?<!\.py)$|
docs/source/.+\.aiida/repo/.+|
CHANGELOG.md|
)$
- id: fix-encoding-pragma
args: [--remove]
- id: mixed-line-ending
args: [--fix=lf]
- id: trailing-whitespace
exclude: *exclude_pre_commit_hooks
- repo: https://github.com/python-jsonschema/check-jsonschema
rev: 0.30.0
hooks:
- id: check-github-workflows
- repo: https://github.com/ikamensh/flynt/
rev: 1.0.1
hooks:
- id: flynt
args: [--line-length=120, --fail-on-change]
- repo: https://github.com/astral-sh/ruff-pre-commit
rev: v0.8.6
hooks:
- id: ruff-format
- id: ruff
args: [--fix, --exit-non-zero-on-fix, --show-fixes]
- repo: https://github.com/macisamuele/language-formatters-pre-commit-hooks
rev: v2.14.0
hooks:
- id: pretty-format-toml
args: [--autofix]
- id: pretty-format-yaml
args: [--autofix]
exclude: >-
(?x)^(
tests/.*|
environment.yml|
)$
- repo: https://github.com/astral-sh/uv-pre-commit
rev: 0.5.22
hooks:
# Check and update the uv lockfile
- id: uv-lock
- repo: local
hooks:
- id: imports
name: imports
entry: python utils/make_all.py
language: python
types: [python]
require_serial: true
pass_filenames: false
files: src/aiida/.*py
- id: mypy
name: mypy
entry: mypy
args: [--config-file=pyproject.toml]
language: python
types: [python]
require_serial: true
pass_filenames: true
exclude: >-
(?x)^(
.github/.*|
.molecule/.*|
.docker/.*|
docs/.*|
utils/.*|
tests/.*|
src/aiida/calculations/arithmetic/add.py|
src/aiida/calculations/diff_tutorial/calculations.py|
src/aiida/calculations/templatereplacer.py|
src/aiida/calculations/transfer.py|
src/aiida/cmdline/commands/cmd_archive.py|
src/aiida/cmdline/commands/cmd_calcjob.py|
src/aiida/cmdline/commands/cmd_code.py|
src/aiida/cmdline/commands/cmd_computer.py|
src/aiida/cmdline/commands/cmd_data/cmd_list.py|
src/aiida/cmdline/commands/cmd_data/cmd_upf.py|
src/aiida/cmdline/commands/cmd_devel.py|
src/aiida/cmdline/commands/cmd_group.py|
src/aiida/cmdline/commands/cmd_node.py|
src/aiida/cmdline/commands/cmd_shell.py|
src/aiida/cmdline/commands/cmd_storage.py|
src/aiida/cmdline/params/options/commands/setup.py|
src/aiida/cmdline/params/options/interactive.py|
src/aiida/cmdline/params/options/main.py|
src/aiida/cmdline/params/options/multivalue.py|
src/aiida/cmdline/params/types/group.py|
src/aiida/cmdline/utils/ascii_vis.py|
src/aiida/cmdline/utils/common.py|
src/aiida/cmdline/utils/echo.py|
src/aiida/common/extendeddicts.py|
src/aiida/common/utils.py|
src/aiida/engine/daemon/execmanager.py|
src/aiida/engine/processes/calcjobs/manager.py|
src/aiida/engine/processes/calcjobs/monitors.py|
src/aiida/engine/processes/calcjobs/tasks.py|
src/aiida/engine/processes/control.py|
src/aiida/engine/processes/ports.py|
src/aiida/manage/configuration/__init__.py|
src/aiida/manage/configuration/config.py|
src/aiida/manage/external/rmq/launcher.py|
src/aiida/manage/tests/main.py|
src/aiida/manage/tests/pytest_fixtures.py|
src/aiida/orm/comments.py|
src/aiida/orm/computers.py|
src/aiida/orm/implementation/storage_backend.py|
src/aiida/orm/nodes/comments.py|
src/aiida/orm/nodes/data/array/bands.py|
src/aiida/orm/nodes/data/array/trajectory.py|
src/aiida/orm/nodes/data/cif.py|
src/aiida/orm/nodes/data/remote/base.py|
src/aiida/orm/nodes/data/structure.py|
src/aiida/orm/nodes/data/upf.py|
src/aiida/orm/nodes/process/calculation/calcjob.py|
src/aiida/orm/nodes/process/process.py|
src/aiida/orm/utils/builders/code.py|
src/aiida/orm/utils/builders/computer.py|
src/aiida/orm/utils/calcjob.py|
src/aiida/orm/utils/node.py|
src/aiida/repository/backend/disk_object_store.py|
src/aiida/repository/backend/sandbox.py|
src/aiida/restapi/common/utils.py|
src/aiida/restapi/resources.py|
src/aiida/restapi/run_api.py|
src/aiida/restapi/translator/base.py|
src/aiida/restapi/translator/computer.py|
src/aiida/restapi/translator/group.py|
src/aiida/restapi/translator/nodes/.*|
src/aiida/restapi/translator/user.py|
src/aiida/schedulers/plugins/direct.py|
src/aiida/schedulers/plugins/lsf.py|
src/aiida/schedulers/plugins/pbsbaseclasses.py|
src/aiida/schedulers/plugins/sge.py|
src/aiida/schedulers/plugins/slurm.py|
src/aiida/storage/psql_dos/migrations/utils/integrity.py|
src/aiida/storage/psql_dos/migrations/utils/legacy_workflows.py|
src/aiida/storage/psql_dos/migrations/utils/migrate_repository.py|
src/aiida/storage/psql_dos/migrations/utils/parity.py|
src/aiida/storage/psql_dos/migrations/utils/reflect.py|
src/aiida/storage/psql_dos/migrations/utils/utils.py|
src/aiida/storage/psql_dos/migrations/versions/1de112340b16_django_parity_1.py|
src/aiida/storage/psql_dos/migrator.py|
src/aiida/storage/psql_dos/models/.*|
src/aiida/storage/psql_dos/orm/.*|
src/aiida/storage/sqlite_temp/backend.py|
src/aiida/storage/sqlite_zip/backend.py|
src/aiida/storage/sqlite_zip/migrations/legacy_to_main.py|
src/aiida/storage/sqlite_zip/migrator.py|
src/aiida/storage/sqlite_zip/models.py|
src/aiida/storage/sqlite_zip/orm.py|
src/aiida/tools/data/array/kpoints/legacy.py|
src/aiida/tools/data/array/kpoints/seekpath.py|
src/aiida/tools/data/orbital/orbital.py|
src/aiida/tools/data/orbital/realhydrogen.py|
src/aiida/tools/dbimporters/plugins/.*|
src/aiida/tools/graph/age_entities.py|
src/aiida/tools/graph/age_rules.py|
src/aiida/tools/graph/deletions.py|
src/aiida/tools/graph/graph_traversers.py|
src/aiida/tools/groups/paths.py|
src/aiida/tools/query/calculation.py|
src/aiida/tools/query/mapping.py|
src/aiida/transports/cli.py|
src/aiida/transports/plugins/local.py|
src/aiida/transports/plugins/ssh.py|
src/aiida/workflows/arithmetic/multiply_add.py|
)$
- id: generate-conda-environment
name: Update conda environment file
entry: python ./utils/dependency_management.py generate-environment-yml
language: system
pass_filenames: false
files: >-
(?x)^(
pyproject.toml|
utils/dependency_management.py
)$
- id: validate-conda-environment
name: Validate environment.yml
entry: python ./utils/dependency_management.py validate-environment-yml
language: system
pass_filenames: false
files: >-
(?x)^(
pyproject.toml|
utils/dependency_management.py|
environment.yml|
)$
- id: verdi-autodocs
name: Automatically generating verdi docs
entry: python ./utils/validate_consistency.py verdi-autodocs
language: system
pass_filenames: false
files: >-
(?x)^(
src/aiida/cmdline/commands/.*|
src/aiida/cmdline/params/.*|
src/aiida/cmdline/params/types/.*|
utils/validate_consistency.py|
)$