Increase CI sensitivity by testing both lowest-direct and highest dependency resolution strategy

.github/workflows/testing.yml

@@ -35,14 +35,20 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: ['3.9', '3.10', '3.11']
+        version:
+          - { python: "3.9", resolution: highest, extras: "tests,strict" }
+          - { python: "3.10", resolution: lowest-direct, extras: "tests" }
+          - { python: "3.11", resolution: highest, extras: tests }
+          # python 3.12 CI failing due to maggma incompatible, see
+          # https://github.com/materialsproject/jobflow/pull/640#issuecomment-2209055692
+          # - { python: "3.12", resolution: lowest-direct, extras: tests }
 
     steps:
       - uses: actions/checkout@v4
 
       - uses: actions/setup-python@v5
         with:
-          python-version: ${{ matrix.python-version }}
+          python-version: ${{ matrix.version.python }}
           cache: pip
           cache-dependency-path: pyproject.toml
 
@@ -52,13 +58,13 @@ jobs:
       - name: Install dependencies
         run: |
           pip install uv
-          uv pip install .[strict,tests] --system
+          uv pip install '.[${{ matrix.version.extras }}]' --system --resolution=${{ matrix.version.resolution }}
 
       - name: Test
         run: pytest --cov=jobflow --cov-report=xml
 
       - uses: codecov/codecov-action@v1
-        if: matrix.python-version == '3.11' && github.repository == 'materialsproject/jobflow'
+        if: matrix.version.python == '3.11' && github.repository == 'materialsproject/jobflow'
         with:
           token: ${{ secrets.CODECOV_TOKEN }}
           file: ./coverage.xml

.pre-commit-config.yaml

@@ -3,7 +3,7 @@ default_language_version:
 exclude: "^src/atomate2/vasp/schemas/calc_types/"
 repos:
   - repo: https://github.com/charliermarsh/ruff-pre-commit
-    rev: v0.4.2
+    rev: v0.6.8
     hooks:
       - id: ruff
         args: [--fix]
@@ -17,7 +17,7 @@ repos:
       - id: end-of-file-fixer
       - id: trailing-whitespace
   - repo: https://github.com/asottile/blacken-docs
-    rev: 1.16.0
+    rev: 1.18.0
     hooks:
       - id: blacken-docs
         additional_dependencies: [black]
@@ -43,7 +43,7 @@ repos:
       - id: rst-directive-colons
       - id: rst-inline-touching-normal
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v1.10.0
+    rev: v1.11.2
     hooks:
       - id: mypy
         files: ^src/
@@ -52,7 +52,7 @@ repos:
           - types-pkg_resources==0.1.2
           - types-paramiko
   - repo: https://github.com/codespell-project/codespell
-    rev: v2.2.6
+    rev: v2.3.0
     hooks:
       - id: codespell
         stages: [commit, commit-msg]

docs/tutorials/4-creating-flows.ipynb

@@ -51,10 +51,12 @@
    "source": [
     "from jobflow import job\n",
     "\n",
+    "\n",
     "@job\n",
     "def add(a, b, c=2):\n",
     "    return a + b + c\n",
     "\n",
+    "\n",
     "@job\n",
     "def mult(a, b):\n",
     "    return a * b"

docs/tutorials/5-dynamic-flows.ipynb

@@ -42,12 +42,12 @@
    "execution_count": 1,
    "id": "78348798",
    "metadata": {
-    "nbsphinx": "hidden",
-    "tags": [],
     "ExecuteTime": {
      "end_time": "2023-11-23T22:55:01.113171569Z",
      "start_time": "2023-11-23T22:55:01.112486877Z"
-    }
+    },
+    "nbsphinx": "hidden",
+    "tags": []
    },
    "outputs": [],
    "source": [
@@ -98,26 +98,28 @@
    ],
    "source": [
     "from random import randint\n",
-    "from jobflow import job, Flow, Response\n",
+    "\n",
+    "from jobflow import Flow, Response, job\n",
     "from jobflow.managers.local import run_locally\n",
     "\n",
+    "\n",
     "@job\n",
     "def make_list(a):\n",
     "    return [a] * randint(2, 5)\n",
     "\n",
+    "\n",
     "@job\n",
     "def add(a, b):\n",
     "    return a + b\n",
     "\n",
+    "\n",
     "@job\n",
     "def add_distributed(list_a):\n",
-    "    jobs = []\n",
-    "    for val in list_a:\n",
-    "        jobs.append(add(val, 1))\n",
-    "    \n",
+    "    jobs = [add(val, 1) for val in list_a]\n",
     "    flow = Flow(jobs)\n",
     "    return Response(replace=flow)\n",
     "\n",
+    "\n",
     "job1 = make_list(2)\n",
     "job2 = add_distributed(job1.output)\n",
     "flow = Flow([job1, job2])\n",
@@ -215,14 +217,17 @@
    ],
    "source": [
     "@job\n",
-    "def add(a, b):\n",
+    "def add(a, b):  # noqa: F811\n",
     "    return a + b\n",
     "\n",
+    "\n",
     "@job\n",
     "def add_with_logic(a, b):\n",
     "    if a < 10:\n",
     "        return Response(addition=add(a, b))\n",
-    "    \n",
+    "    return None\n",
+    "\n",
+    "\n",
     "job1 = add(1, 2)\n",
     "job2 = add_with_logic(job1.output, 2)\n",
     "flow = Flow([job1, job2])\n",
@@ -294,11 +299,14 @@
     "def add(a, b):\n",
     "    return a + b\n",
     "\n",
+    "\n",
     "@job\n",
     "def add_with_logic(a, b):\n",
     "    if a < 10:\n",
     "        return Response(addition=add(a, b))\n",
-    "    \n",
+    "    return None\n",
+    "\n",
+    "\n",
     "job1 = add(1, 20)\n",
     "job2 = add_with_logic(job1.output, 20)\n",
     "flow = Flow([job1, job2])\n",
@@ -341,16 +349,25 @@
   },
   {
    "cell_type": "markdown",
-   "source": [
-    "In this way, one can also compute the Fibonacci numbers:"
-   ],
+   "id": "7fb27b941602401d91542211134fc71a",
    "metadata": {
     "collapsed": false
-   }
+   },
+   "source": [
+    "In this way, one can also compute the Fibonacci numbers:"
+   ]
   },
   {
    "cell_type": "code",
    "execution_count": 8,
+   "id": "acae54e37e7d407bbb7b55eff062a284",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2023-11-23T22:55:13.426518952Z",
+     "start_time": "2023-11-23T22:55:13.322421257Z"
+    },
+    "collapsed": false
+   },
    "outputs": [
     {
      "name": "stdout",
@@ -392,13 +409,12 @@
     }
    ],
    "source": [
-    "\"\"\"A dynamic workflow that calculates the Fibonacci sequence.\"\"\"\n",
-    "from jobflow import Response, job, run_locally\n",
+    "from jobflow import job, run_locally\n",
     "\n",
     "\n",
     "@job\n",
     "def fibonacci(smaller, larger, stop_point=1000):\n",
-    "    \"\"\"Calculate the next number in the Fibonacci sequence.\n",
+    "    \"\"\"A dynamic workflow that calculates the Fibonacci sequence.\n",
     "\n",
     "    If the number is larger than stop_point, the job will stop the workflow\n",
     "    execution, otherwise, a new job will be submitted to calculate the next number.\n",
@@ -415,15 +431,8 @@
     "fibonacci_job = fibonacci(1, 1)\n",
     "\n",
     "# run the job; responses will contain the output from all jobs\n",
-    "responses = run_locally(fibonacci_job)\n"
-   ],
-   "metadata": {
-    "collapsed": false,
-    "ExecuteTime": {
-     "end_time": "2023-11-23T22:55:13.426518952Z",
-     "start_time": "2023-11-23T22:55:13.322421257Z"
-    }
-   }
+    "responses = run_locally(fibonacci_job)"
+   ]
   },
   {
    "cell_type": "markdown",
@@ -472,11 +481,14 @@
     "def add(a, b):\n",
     "    return a + b\n",
     "\n",
+    "\n",
     "@job\n",
     "def add_with_logic(a, b):\n",
     "    if a < 10:\n",
     "        return Response(detour=add(a, b))\n",
-    "    \n",
+    "    return None\n",
+    "\n",
+    "\n",
     "job1 = add(1, 2)\n",
     "job2 = add_with_logic(job1.output, 2)\n",
     "flow = Flow([job1, job2])\n",
@@ -497,7 +509,12 @@
    "outputs": [
     {
      "data": {
-      "text/plain": "{'301d75f0-7042-494a-9f24-cab0428c2fd1': {1: Response(output=3, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False)},\n '97be61a8-eec4-4e64-bf53-ba37621575e7': {1: Response(output=None, detour=Flow(name='Flow', uuid='0de995a5-1110-4200-b010-276cb2017474')\n  1. Job(name='add', uuid='d4c31f68-09ad-418a-ac52-89b303fc2a00'), addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False)},\n 'd4c31f68-09ad-418a-ac52-89b303fc2a00': {1: Response(output=5, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False)}}"
+      "text/plain": [
+       "{'301d75f0-7042-494a-9f24-cab0428c2fd1': {1: Response(output=3, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False)},\n",
+       " '97be61a8-eec4-4e64-bf53-ba37621575e7': {1: Response(output=None, detour=Flow(name='Flow', uuid='0de995a5-1110-4200-b010-276cb2017474')\n",
+       "  1. Job(name='add', uuid='d4c31f68-09ad-418a-ac52-89b303fc2a00'), addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False)},\n",
+       " 'd4c31f68-09ad-418a-ac52-89b303fc2a00': {1: Response(output=5, detour=None, addition=None, replace=None, stored_data=None, stop_children=False, stop_jobflow=False)}}"
+      ]
      },
      "execution_count": 10,
      "metadata": {},
@@ -519,9 +536,9 @@
  ],
  "metadata": {
   "kernelspec": {
-   "name": "python3",
+   "display_name": "Python 3 (ipykernel)",
    "language": "python",
-   "display_name": "Python 3 (ipykernel)"
+   "name": "python3"
   },
   "language_info": {
    "codemirror_mode": {

docs/tutorials/6-makers.ipynb

@@ -61,9 +61,11 @@
    ],
    "source": [
     "from dataclasses import dataclass\n",
-    "from jobflow import job, Flow, Maker\n",
+    "\n",
+    "from jobflow import Flow, Maker, job\n",
     "from jobflow.managers.local import run_locally\n",
     "\n",
+    "\n",
     "@dataclass\n",
     "class AddMaker(Maker):\n",
     "    name: str = \"Add Maker\"\n",
@@ -73,10 +75,9 @@
     "    def make(self, a, b):\n",
     "        if self.operation == \"add\":\n",
     "            return a + b\n",
-    "        elif self.operation == \"mult\":\n",
+    "        if self.operation == \"mult\":\n",
     "            return a * b\n",
-    "        else:\n",
-    "            raise ValueError(f\"Unknown operation: {self.operation}\")\n",
+    "        raise ValueError(f\"Unknown operation: {self.operation}\")\n",
     "\n",
     "\n",
     "job1 = AddMaker().make(a=2, b=3)\n",
@@ -122,9 +123,11 @@
    "outputs": [],
    "source": [
     "from dataclasses import dataclass\n",
-    "from jobflow import job, Flow, Maker\n",
+    "\n",
+    "from jobflow import Flow, Maker, job\n",
     "from jobflow.managers.local import run_locally\n",
     "\n",
+    "\n",
     "@dataclass\n",
     "class AddMaker(Maker):\n",
     "    name: str = \"Add Maker\"\n",
@@ -134,10 +137,10 @@
     "    def make(self, a, b):\n",
     "        if self.operation == \"add\":\n",
     "            return a + b\n",
-    "        elif self.operation == \"mult\":\n",
+    "        if self.operation == \"mult\":\n",
     "            return a * b\n",
-    "        else:\n",
-    "            raise ValueError(f\"Unknown operation: {self.operation}\")\n",
+    "        raise ValueError(f\"Unknown operation: {self.operation}\")\n",
+    "\n",
     "\n",
     "@dataclass\n",
     "class SubtractMaker(Maker):\n",
@@ -147,6 +150,7 @@
     "    def make(self, a, b):\n",
     "        return b - a\n",
     "\n",
+    "\n",
     "job1 = AddMaker().make(a=2, b=3)\n",
     "job2 = SubtractMaker().make(a=job1.output, b=4)\n",
     "flow = Flow([job1, job2])"

docs/tutorials/7-generalized-makers.ipynb

@@ -46,7 +46,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from jobflow import Maker, job, Flow\n",
+    "from jobflow import Flow, Maker, job\n",
     "from jobflow.managers.local import run_locally"
    ]
   },
@@ -59,7 +59,7 @@
    "source": [
     "class BaseMaker(Maker):\n",
     "    def code_specific_func(self, arg1):\n",
-    "        raise NotImplementedError()\n",
+    "        raise NotImplementedError\n",
     "\n",
     "    def make(self):\n",
     "        return Flow([job1(self.code_specific_func, \"ARG1\")])\n",