diff --git a/.github/workflows/cd.yml b/.github/workflows/cd.yml index 5784f9f..a0d525d 100644 --- a/.github/workflows/cd.yml +++ b/.github/workflows/cd.yml @@ -32,15 +32,18 @@ jobs: steps: - name: Checkout source - uses: actions/checkout@v2 + uses: actions/checkout@v3 - name: Set up Python 3.11 - uses: actions/setup-python@v2 + uses: actions/setup-python@v4 with: python-version: '3.11' - name: Install flit - run: pip install flit~=3.8 + run: pip install --upgrade flit - name: Build and publish run: flit publish + env: + FLIT_USERNAME: __token__ + FLIT_PASSWORD: ${{ secrets.PYPI_TOKEN }} diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 0000000..2635e51 --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,45 @@ +## v0.2.0 + +### ‼️ Breaking changes + +* ‼️ Prioritize the `order_by` approach to sorting submissions [[201cdac](https://github.com/aiidateam/aiida-submission-controller/commit/201cdac39d32c8a9a70845c929ba6e82664471f5)] +* ‼️ Redesign controllers as `pydantic` `BaseModel`s [[a3b1d33](https://github.com/aiidateam/aiida-submission-controller/commit/a3b1d33f3304940e23ff0eef394e6d5d1c433882)] + +### ✨ New features + +* Add optional delay between submissions [[ffafbf5](https://github.com/aiidateam/aiida-submission-controller/commit/ffafbf5bef6524ad427a2bb023dbc43119963c37)] +* ✨ Add the `order_by` field to the `FromGroupSubmissionController` [[ab943f6](https://github.com/aiidateam/aiida-submission-controller/commit/ab943f670b90f1937e5df34d976aecba8f238842)] +* ✨ Print a table with the status when submitting [[a53f0c5](https://github.com/aiidateam/aiida-submission-controller/commit/a53f0c5364a40e38a02f5bfc0079bcc5b499dbe5)] +* ✨ `FromGroupSubmissionController`: Add `filters` [[76eb0b0](https://github.com/aiidateam/aiida-submission-controller/commit/76eb0b006d00ac9a262467dce7016095593bfe03)] + +### 👌 Improvements + +* 👌 Catch all `Exception`s during submission loop [[8dcea88](https://github.com/aiidateam/aiida-submission-controller/commit/8dcea88e11f76c62ddd315c58f499ea0a0e61051)] +* 👌 Always submit number of requested processes [[b910171](https://github.com/aiidateam/aiida-submission-controller/commit/b910171c70be9c7368f452658621f07f66e2cfad)] +* 👌 Update `.gitignore` [[1ee409a](https://github.com/aiidateam/aiida-submission-controller/commit/1ee409a2ab05a17213c7ddf4e8ea28af6126343b)] +* 👌 Make `unique_extra_keys` a `pydantic` field [[6662ac8](https://github.com/aiidateam/aiida-submission-controller/commit/6662ac86be8a99051f864ecf930d79ce88f879f5)] +* 👌 IMPROVE: Catch and log submissions [[6b915bd](https://github.com/aiidateam/aiida-submission-controller/commit/6b915bdc3452cc8ebb36974b883e7891d94d3541)] + +### 🐛 Bug fixes + +* Fix number of submitted `WorkChain`s [[ce9b6f6](https://github.com/aiidateam/aiida-submission-controller/commit/ce9b6f6917b66d31b0593e287758996ef896342f)] +* Fix `submit_new_batch` when `verbose = True` [[d944b42](https://github.com/aiidateam/aiida-submission-controller/commit/d944b42695288dfa7e86d2830c725a54a3383b52)] +* 🐛 Make `unique_extra_keys` field properly optional [[d811858](https://github.com/aiidateam/aiida-submission-controller/commit/d811858a1417a00f0bac45a35061d672722983db)] +* 🐛 Fix `dry_run` in `BaseSubmissionController` [[f83a7f9](https://github.com/aiidateam/aiida-submission-controller/commit/f83a7f9eebd48ec513af7ba8b4c19ad15d9e4894)] +* 🐛 Allow specifying nested extras [[fcfd545](https://github.com/aiidateam/aiida-submission-controller/commit/fcfd545c56ba4fea6d2607ff6b3e053180934017)] + +### 📚 Documentation + +* 📚 Update `add_in_batches` example [[f3f6dac](https://github.com/aiidateam/aiida-submission-controller/commit/f3f6dac9803561ff3509561fc980d1b79d0f4e09)] +* 📚 Update `PwBaseWorkChain` example [[da769d0](https://github.com/aiidateam/aiida-submission-controller/commit/da769d047bcd64aeb447e30fd5c410848f9fbc68)] + +### 🔧 Maintenance + +* Remove language version for black pre-commit hook [[f80d29b](https://github.com/aiidateam/aiida-submission-controller/commit/f80d29bbe058683dc784fd56918fa5f64c665b3d)] +* 🔧 Devops: Add `update_changelog.py` script [[cf9d6f0](https://github.com/aiidateam/aiida-submission-controller/commit/cf9d6f0eb02091081758db215c5282c22445edc9)] +* 🔧 Devops: Add CD GitHub Action [[7696919](https://github.com/aiidateam/aiida-submission-controller/commit/76969192f9fd6a392901d638e6436f825865c9bc)] +* 🔧 Switch from `pylint` to `ruff` [[98771d9](https://github.com/aiidateam/aiida-submission-controller/commit/98771d95c67bf4e39d3627ddc8053647add6fd3a)] +* 🔧 Switch to using `black` [[7d31f2e](https://github.com/aiidateam/aiida-submission-controller/commit/7d31f2ead9b7bf57e9f93dd981d2fd9ef99d9b88)] +* 🔧 Add `isort` to `pre-commit` hooks [[b35338b](https://github.com/aiidateam/aiida-submission-controller/commit/b35338b42d5174f358980c6fb72dbea2e53d03d4)] +* 🔧 MAINTAIN: Remove `.pylintrc` and fix linting [[8eef381](https://github.com/aiidateam/aiida-submission-controller/commit/8eef38136f068a0b385d5e162b85333876a425ed)] +* 🔧 MAINTAIN: Switch to `pyproject.toml` [[fad21ad](https://github.com/aiidateam/aiida-submission-controller/commit/fad21ad05440966f5b770bf51b3cf8c441870187)] diff --git a/aiida_submission_controller/__init__.py b/aiida_submission_controller/__init__.py index f14627b..2aed061 100644 --- a/aiida_submission_controller/__init__.py +++ b/aiida_submission_controller/__init__.py @@ -1,6 +1,6 @@ # -*- coding: utf-8 -*- """A prototype package with tools to submit processes in batches, avoiding to submit too many.""" -__version__ = "0.1.2" +__version__ = "0.2.0" __author__ = "Giovanni Pizzi, Austin Zadoks" diff --git a/pyproject.toml b/pyproject.toml index 0b85b55..9cc4d99 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,10 +1,10 @@ [build-system] -requires = ["flit_core>=3.4,<4"] +requires = ["flit_core>=3.8,<4"] build-backend = "flit_core.buildapi" [project] name = "aiida-submission-controller" -version = "0.1.2" +dynamic = ["version"] authors = [ {name = "Giovanni Pizzi"}, {name = "Austin Zadoks"},