add release workflow

.github/workflows/release.yaml

@@ -0,0 +1,58 @@
+name: Publish Release
+
+on:
+  push:
+    branches:
+      - main  # Trigger on push to main branch
+
+jobs:
+  release:
+    name: Create GitHub Release
+    runs-on: ubuntu-latest
+
+    steps:
+    # Step 1: Checkout the code
+    - name: Checkout code
+      uses: actions/checkout@v3
+
+    # Step 2: Set up Python
+    - name: Set up Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: '3.x'
+
+    # Step 3: Install dependencies
+    - name: Install dependencies
+      run: pip install toml
+
+    # Step 4: Extract version from pyproject.toml
+    - name: Extract version
+      id: get_version
+      run: |
+        VERSION=$(python -c "import toml; print(toml.load('pyproject.toml')['project']['version'])")
+        echo "VERSION=$VERSION" >> $GITHUB_ENV
+
+    # Step 5: Check if tag already exists
+    - name: Check if tag exists
+      id: check_tag
+      run: |
+        if git rev-parse "v${{ env.VERSION }}" >/dev/null 2>&1; then
+          echo "Tag v${{ env.VERSION }} already exists."
+          exit 0
+        fi
+
+    # Step 6: Create and push a new tag (if it doesn't exist)
+    - name: Create Git tag
+      run: |
+        git config --global user.name "github-actions[bot]"
+        git config --global user.email "github-actions[bot]@users.noreply.github.com"
+        git tag -a "v${{ env.VERSION }}" -m "Release v${{ env.VERSION }}"
+        git push origin "v${{ env.VERSION }}"
+
+    # Step 7: Create GitHub release (if tag didn't exist)
+    - name: Create GitHub Release
+      uses: softprops/action-gh-release@v1
+      with:
+        tag_name: "v${{ env.VERSION }}"
+      env:
+        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

mlip_arena/tasks/combustion/water.ipynb

@@ -130,7 +130,7 @@
       "\n",
       "#SBATCH -A matgen\n",
       "#SBATCH --mem=0\n",
-      "#SBATCH -t 01:50:00\n",
+      "#SBATCH -t 02:00:00\n",
       "#SBATCH -J combustion-water\n",
       "#SBATCH -q regular\n",
       "#SBATCH -N 1\n",
@@ -139,21 +139,9 @@
       "source ~/.bashrc\n",
       "module load python\n",
       "source activate /pscratch/sd/c/cyrusyc/.conda/mlip-arena\n",
-      "/pscratch/sd/c/cyrusyc/.conda/mlip-arena/bin/python -m distributed.cli.dask_worker tcp://128.55.64.49:34761 --name dummy-name --nthreads 1 --memory-limit 59.60GiB --nanny --death-timeout 86400\n",
+      "/pscratch/sd/c/cyrusyc/.conda/mlip-arena/bin/python -m distributed.cli.dask_worker tcp://128.55.64.32:35601 --name dummy-name --nthreads 1 --memory-limit 59.60GiB --nanny --death-timeout 86400\n",
       "\n"
      ]
-    },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/node.py:182: UserWarning: Port 8787 is already in use.\n",
-      "Perhaps you already have a cluster running?\n",
-      "Hosting the HTTP server on port 33279 instead\n",
-      "  warnings.warn(\n",
-      "2024-08-29 07:01:08,914 - distributed.scheduler - ERROR - Task md-7-bdc25b05525842028653d9bf609a5611-1 marked as failed because 4 workers died while trying to run it\n",
-      "2024-08-29 07:01:09,223 - distributed.scheduler - ERROR - Task md-1-0dcbdd94b5ca46f7bdd90131bae6f396-1 marked as failed because 4 workers died while trying to run it\n"
-     ]
     }
    ],
    "source": [
@@ -166,7 +154,7 @@
     "    memory=\"64 GB\",\n",
     "    shebang=\"#!/bin/bash\",\n",
     "    account=\"matgen\",\n",
-    "    walltime=\"01:50:00\",\n",
+    "    walltime=\"02:00:00\",\n",
     "    job_mem=\"0\",\n",
     "    job_script_prologue=[\n",
     "        \"source ~/.bashrc\",\n",
@@ -233,7 +221,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "metadata": {
     "tags": []
    },
@@ -241,37 +229,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:55.749 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | prefect.engine - Created flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> for flow<span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\"> 'combustion'</span>\n",
-       "</pre>\n"
-      ],
-      "text/plain": [
-       "00:42:55.749 | \u001b[36mINFO\u001b[0m    | prefect.engine - Created flow run\u001b[35m 'sly-yak'\u001b[0m for flow\u001b[1;35m 'combustion'\u001b[0m\n"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "data": {
-      "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:55.759 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - View at <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/flow-runs/flow-run/248fe963-31c9-4459-9c68-79fbd7418003</span>\n",
-       "</pre>\n"
-      ],
-      "text/plain": [
-       "00:42:55.759 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - View at \u001b[94mhttps://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/flow-runs/flow-run/248fe963-31c9-4459-9c68-79fbd7418003\u001b[0m\n"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "data": {
-      "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:55.761 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | prefect.task_runner.dask - Connecting to an existing Dask cluster at tcp://128.55.64.49:34761\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:24.417 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | prefect.engine - Created flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> for flow<span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\"> 'combustion'</span>\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:55.761 | \u001b[36mINFO\u001b[0m    | prefect.task_runner.dask - Connecting to an existing Dask cluster at tcp://128.55.64.49:34761\n"
+       "10:53:24.417 | \u001b[36mINFO\u001b[0m    | prefect.engine - Created flow run\u001b[35m 'masterful-panther'\u001b[0m for flow\u001b[1;35m 'combustion'\u001b[0m\n"
       ]
      },
      "metadata": {},
@@ -280,11 +242,11 @@
     {
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-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:55.774 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | prefect.task_runner.dask - The Dask dashboard is available at <span style=\"color: #0000ff; text-decoration-color: #0000ff\">http://128.55.64.49:33279/status</span>\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:24.422 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - View at <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/flow-runs/flow-run/4d0a29f8-4313-4dd3-b311-ea64abf82a83</span>\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:55.774 | \u001b[36mINFO\u001b[0m    | prefect.task_runner.dask - The Dask dashboard is available at \u001b[94mhttp://128.55.64.49:33279/status\u001b[0m\n"
+       "10:53:24.422 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - View at \u001b[94mhttps://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/flow-runs/flow-run/4d0a29f8-4313-4dd3-b311-ea64abf82a83\u001b[0m\n"
       ]
      },
      "metadata": {},
@@ -293,11 +255,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:56.291 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Created task run 'md-0' for task 'md'\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:24.423 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | prefect.task_runner.dask - Connecting to an existing Dask cluster at tcp://128.55.64.32:35601\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:56.291 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Created task run 'md-0' for task 'md'\n"
+       "10:53:24.423 | \u001b[36mINFO\u001b[0m    | prefect.task_runner.dask - Connecting to an existing Dask cluster at tcp://128.55.64.32:35601\n"
       ]
      },
      "metadata": {},
@@ -306,11 +268,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:56.506 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Created task run 'md-1' for task 'md'\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:24.430 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | prefect.task_runner.dask - The Dask dashboard is available at <span style=\"color: #0000ff; text-decoration-color: #0000ff\">http://128.55.64.32:8787/status</span>\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:56.506 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Created task run 'md-1' for task 'md'\n"
+       "10:53:24.430 | \u001b[36mINFO\u001b[0m    | prefect.task_runner.dask - The Dask dashboard is available at \u001b[94mhttp://128.55.64.32:8787/status\u001b[0m\n"
       ]
      },
      "metadata": {},
@@ -319,11 +281,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:56.544 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Created task run 'md-2' for task 'md'\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:24.927 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Created task run 'md-4' for task 'md'\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:56.544 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Created task run 'md-2' for task 'md'\n"
+       "10:53:24.927 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Created task run 'md-4' for task 'md'\n"
       ]
      },
      "metadata": {},
@@ -332,11 +294,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:56.556 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Created task run 'md-3' for task 'md'\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:24.975 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Created task run 'md-6' for task 'md'\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:56.556 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Created task run 'md-3' for task 'md'\n"
+       "10:53:24.975 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Created task run 'md-6' for task 'md'\n"
       ]
      },
      "metadata": {},
@@ -345,11 +307,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:56.570 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Created task run 'md-6' for task 'md'\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:24.981 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Created task run 'md-0' for task 'md'\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:56.570 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Created task run 'md-6' for task 'md'\n"
+       "10:53:24.981 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Created task run 'md-0' for task 'md'\n"
       ]
      },
      "metadata": {},
@@ -358,11 +320,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:56.596 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Created task run 'md-7' for task 'md'\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:24.989 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Created task run 'md-1' for task 'md'\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:56.596 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Created task run 'md-7' for task 'md'\n"
+       "10:53:24.989 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Created task run 'md-1' for task 'md'\n"
       ]
      },
      "metadata": {},
@@ -371,11 +333,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:56.604 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Created task run 'md-8' for task 'md'\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:24.995 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Created task run 'md-5' for task 'md'\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:56.604 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Created task run 'md-8' for task 'md'\n"
+       "10:53:24.995 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Created task run 'md-5' for task 'md'\n"
       ]
      },
      "metadata": {},
@@ -384,11 +346,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:56.617 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Created task run 'md-5' for task 'md'\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:24.999 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Created task run 'md-7' for task 'md'\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:56.617 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Created task run 'md-5' for task 'md'\n"
+       "10:53:24.999 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Created task run 'md-7' for task 'md'\n"
       ]
      },
      "metadata": {},
@@ -397,11 +359,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:56.622 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Created task run 'md-4' for task 'md'\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.002 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Created task run 'md-8' for task 'md'\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:56.622 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Created task run 'md-4' for task 'md'\n"
+       "10:53:25.002 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Created task run 'md-8' for task 'md'\n"
       ]
      },
      "metadata": {},
@@ -410,11 +372,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:57.147 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Submitted task run 'md-0' for execution.\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.005 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Created task run 'md-3' for task 'md'\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:57.147 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Submitted task run 'md-0' for execution.\n"
+       "10:53:25.005 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Created task run 'md-3' for task 'md'\n"
       ]
      },
      "metadata": {},
@@ -423,11 +385,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:57.160 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Submitted task run 'md-5' for execution.\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.008 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Created task run 'md-2' for task 'md'\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:57.160 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Submitted task run 'md-5' for execution.\n"
+       "10:53:25.008 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Created task run 'md-2' for task 'md'\n"
       ]
      },
      "metadata": {},
@@ -436,11 +398,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:57.176 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Submitted task run 'md-3' for execution.\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.577 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Submitted task run 'md-0' for execution.\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:57.176 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Submitted task run 'md-3' for execution.\n"
+       "10:53:25.577 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Submitted task run 'md-0' for execution.\n"
       ]
      },
      "metadata": {},
@@ -449,11 +411,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:57.196 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Submitted task run 'md-2' for execution.\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.592 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Submitted task run 'md-1' for execution.\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:57.196 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Submitted task run 'md-2' for execution.\n"
+       "10:53:25.592 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Submitted task run 'md-1' for execution.\n"
       ]
      },
      "metadata": {},
@@ -462,11 +424,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:57.213 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Submitted task run 'md-6' for execution.\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.606 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Submitted task run 'md-8' for execution.\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:57.213 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Submitted task run 'md-6' for execution.\n"
+       "10:53:25.606 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Submitted task run 'md-8' for execution.\n"
       ]
      },
      "metadata": {},
@@ -475,11 +437,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:57.230 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Submitted task run 'md-8' for execution.\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.613 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Submitted task run 'md-3' for execution.\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:57.230 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Submitted task run 'md-8' for execution.\n"
+       "10:53:25.613 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Submitted task run 'md-3' for execution.\n"
       ]
      },
      "metadata": {},
@@ -488,11 +450,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:57.245 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Submitted task run 'md-1' for execution.\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.623 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Submitted task run 'md-2' for execution.\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:57.245 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Submitted task run 'md-1' for execution.\n"
+       "10:53:25.623 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Submitted task run 'md-2' for execution.\n"
       ]
      },
      "metadata": {},
@@ -501,11 +463,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:57.256 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Submitted task run 'md-4' for execution.\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.638 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Submitted task run 'md-4' for execution.\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:57.256 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Submitted task run 'md-4' for execution.\n"
+       "10:53:25.638 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Submitted task run 'md-4' for execution.\n"
       ]
      },
      "metadata": {},
@@ -514,11 +476,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">00:42:57.607 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Submitted task run 'md-7' for execution.\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.713 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Submitted task run 'md-5' for execution.\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "00:42:57.607 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'sly-yak'\u001b[0m - Submitted task run 'md-7' for execution.\n"
+       "10:53:25.713 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Submitted task run 'md-5' for execution.\n"
       ]
      },
      "metadata": {},
@@ -527,93 +489,11 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">07:01:09.228 | <span style=\"color: #d70000; text-decoration-color: #d70000\">ERROR</span>   | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Encountered exception during execution:\n",
-       "Traceback (most recent call last):\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py\", line 867, in orchestrate_flow_run\n",
-       "    result = await flow_call.aresult()\n",
-       "             ^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 327, in aresult\n",
-       "    return await asyncio.wrap_future(self.future)\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 352, in _run_sync\n",
-       "    result = self.fn(*self.args, **self.kwargs)\n",
-       "             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/tmp/ipykernel_699788/2249827672.py\", line 26, in combustion\n",
-       "    return [future.result() for future in futures]\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/tmp/ipykernel_699788/2249827672.py\", line 26, in &lt;listcomp&gt;\n",
-       "    return [future.result() for future in futures]\n",
-       "            ^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 228, in result\n",
-       "    return from_sync.call_soon_in_loop_thread(result).result()\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 318, in result\n",
-       "    return self.future.result(timeout=timeout)\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 188, in result\n",
-       "    return self.__get_result()\n",
-       "           ^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/concurrent/futures/_base.py\", line 401, in __get_result\n",
-       "    raise self._exception\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 389, in _run_async\n",
-       "    result = await coro\n",
-       "             ^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 237, in _result\n",
-       "    return await final_state.result(raise_on_failure=raise_on_failure, fetch=True)\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/states.py\", line 91, in _get_state_result\n",
-       "    raise await get_state_exception(state)\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect_dask/task_runners.py\", line 311, in wait\n",
-       "    return await future.result(timeout=timeout)\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 336, in _result\n",
-       "    raise exc.with_traceback(tb)\n",
-       "distributed.scheduler.KilledWorker: Attempted to run task 'md-1-0dcbdd94b5ca46f7bdd90131bae6f396-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.69.212:43073. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.831 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Submitted task run 'md-6' for execution.\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "07:01:09.228 | \u001b[38;5;160mERROR\u001b[0m   | Flow run\u001b[35m 'sly-yak'\u001b[0m - Encountered exception during execution:\n",
-       "Traceback (most recent call last):\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py\", line 867, in orchestrate_flow_run\n",
-       "    result = await flow_call.aresult()\n",
-       "             ^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 327, in aresult\n",
-       "    return await asyncio.wrap_future(self.future)\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 352, in _run_sync\n",
-       "    result = self.fn(*self.args, **self.kwargs)\n",
-       "             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/tmp/ipykernel_699788/2249827672.py\", line 26, in combustion\n",
-       "    return [future.result() for future in futures]\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/tmp/ipykernel_699788/2249827672.py\", line 26, in <listcomp>\n",
-       "    return [future.result() for future in futures]\n",
-       "            ^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 228, in result\n",
-       "    return from_sync.call_soon_in_loop_thread(result).result()\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 318, in result\n",
-       "    return self.future.result(timeout=timeout)\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 188, in result\n",
-       "    return self.__get_result()\n",
-       "           ^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/concurrent/futures/_base.py\", line 401, in __get_result\n",
-       "    raise self._exception\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 389, in _run_async\n",
-       "    result = await coro\n",
-       "             ^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py\", line 237, in _result\n",
-       "    return await final_state.result(raise_on_failure=raise_on_failure, fetch=True)\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/states.py\", line 91, in _get_state_result\n",
-       "    raise await get_state_exception(state)\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect_dask/task_runners.py\", line 311, in wait\n",
-       "    return await future.result(timeout=timeout)\n",
-       "           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
-       "  File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 336, in _result\n",
-       "    raise exc.with_traceback(tb)\n",
-       "distributed.scheduler.KilledWorker: Attempted to run task 'md-1-0dcbdd94b5ca46f7bdd90131bae6f396-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.69.212:43073. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
+       "10:53:25.831 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Submitted task run 'md-6' for execution.\n"
       ]
      },
      "metadata": {},
@@ -622,102 +502,15 @@
     {
      "data": {
       "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">07:01:21.168 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Task run 'md-1' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-1-0dcbdd94b5ca46f7bdd90131bae6f396-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.69.212:43073. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">10:53:25.903 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'masterful-panther'</span> - Submitted task run 'md-7' for execution.\n",
        "</pre>\n"
       ],
       "text/plain": [
-       "07:01:21.168 | \u001b[36mINFO\u001b[0m    | Task run 'md-1' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-1-0dcbdd94b5ca46f7bdd90131bae6f396-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.69.212:43073. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
+       "10:53:25.903 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'masterful-panther'\u001b[0m - Submitted task run 'md-7' for execution.\n"
       ]
      },
      "metadata": {},
      "output_type": "display_data"
-    },
-    {
-     "data": {
-      "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">07:01:21.625 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Task run 'md-2' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-2-1d496defb0564717b104fdbe3301ba7f-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.82.214:37797. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
-       "</pre>\n"
-      ],
-      "text/plain": [
-       "07:01:21.625 | \u001b[36mINFO\u001b[0m    | Task run 'md-2' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-2-1d496defb0564717b104fdbe3301ba7f-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.82.214:37797. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "data": {
-      "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">07:01:22.243 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Task run 'md-5' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-5-957565e01bfc458f8802ff6ed33304d4-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.82.215:36457. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
-       "</pre>\n"
-      ],
-      "text/plain": [
-       "07:01:22.243 | \u001b[36mINFO\u001b[0m    | Task run 'md-5' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-5-957565e01bfc458f8802ff6ed33304d4-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.82.215:36457. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "data": {
-      "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">07:01:23.569 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Task run 'md-7' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-7-bdc25b05525842028653d9bf609a5611-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.65.191:43365. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\n",
-       "</pre>\n"
-      ],
-      "text/plain": [
-       "07:01:23.569 | \u001b[36mINFO\u001b[0m    | Task run 'md-7' - Crash detected! Execution was interrupted by an unexpected exception: KilledWorker: Attempted to run task 'md-7-bdc25b05525842028653d9bf609a5611-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.65.191:43365. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "data": {
-      "text/html": [
-       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">07:01:24.000 | <span style=\"color: #d70000; text-decoration-color: #d70000\">ERROR</span>   | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'sly-yak'</span> - Finished in state <span style=\"color: #d70000; text-decoration-color: #d70000\">Failed</span>(\"Flow run encountered an exception. KilledWorker: Attempted to run task 'md-1-0dcbdd94b5ca46f7bdd90131bae6f396-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.69.212:43073. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://distributed.dask.org/en/stable/killed.html.</span>\")\n",
-       "</pre>\n"
-      ],
-      "text/plain": [
-       "07:01:24.000 | \u001b[38;5;160mERROR\u001b[0m   | Flow run\u001b[35m 'sly-yak'\u001b[0m - Finished in state \u001b[38;5;160mFailed\u001b[0m(\"Flow run encountered an exception. KilledWorker: Attempted to run task 'md-1-0dcbdd94b5ca46f7bdd90131bae6f396-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.69.212:43073. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\")\n"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "ename": "KilledWorker",
-     "evalue": "Attempted to run task 'md-1-0dcbdd94b5ca46f7bdd90131bae6f396-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.69.212:43073. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see https://distributed.dask.org/en/stable/killed.html.",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mKilledWorker\u001b[0m                              Traceback (most recent call last)",
-      "Cell \u001b[0;32mIn[5], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m results \u001b[38;5;241m=\u001b[39m \u001b[43mcombustion\u001b[49m\u001b[43m(\u001b[49m\u001b[43matoms\u001b[49m\u001b[43m)\u001b[49m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flows.py:1224\u001b[0m, in \u001b[0;36mFlow.__call__\u001b[0;34m(self, return_state, wait_for, *args, **kwargs)\u001b[0m\n\u001b[1;32m   1219\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m task_viz_tracker:\n\u001b[1;32m   1220\u001b[0m     \u001b[38;5;66;03m# this is a subflow, for now return a single task and do not go further\u001b[39;00m\n\u001b[1;32m   1221\u001b[0m     \u001b[38;5;66;03m# we can add support for exploring subflows for tasks in the future.\u001b[39;00m\n\u001b[1;32m   1222\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m track_viz_task(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39misasync, \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mname, parameters)\n\u001b[0;32m-> 1224\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43menter_flow_run_engine_from_flow_call\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m   1225\u001b[0m \u001b[43m    \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m   1226\u001b[0m \u001b[43m    \u001b[49m\u001b[43mparameters\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m   1227\u001b[0m \u001b[43m    \u001b[49m\u001b[43mwait_for\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mwait_for\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m   1228\u001b[0m \u001b[43m    \u001b[49m\u001b[43mreturn_type\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mreturn_type\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m   1229\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py:297\u001b[0m, in \u001b[0;36menter_flow_run_engine_from_flow_call\u001b[0;34m(flow, parameters, wait_for, return_type)\u001b[0m\n\u001b[1;32m    290\u001b[0m     retval \u001b[38;5;241m=\u001b[39m from_async\u001b[38;5;241m.\u001b[39mwait_for_call_in_loop_thread(\n\u001b[1;32m    291\u001b[0m         begin_run,\n\u001b[1;32m    292\u001b[0m         done_callbacks\u001b[38;5;241m=\u001b[39mdone_callbacks,\n\u001b[1;32m    293\u001b[0m         contexts\u001b[38;5;241m=\u001b[39mcontexts,\n\u001b[1;32m    294\u001b[0m     )\n\u001b[1;32m    296\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 297\u001b[0m     retval \u001b[38;5;241m=\u001b[39m \u001b[43mfrom_sync\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mwait_for_call_in_loop_thread\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m    298\u001b[0m \u001b[43m        \u001b[49m\u001b[43mbegin_run\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    299\u001b[0m \u001b[43m        \u001b[49m\u001b[43mdone_callbacks\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mdone_callbacks\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    300\u001b[0m \u001b[43m        \u001b[49m\u001b[43mcontexts\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mcontexts\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    301\u001b[0m \u001b[43m    \u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    303\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m retval\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/api.py:243\u001b[0m, in \u001b[0;36mfrom_sync.wait_for_call_in_loop_thread\u001b[0;34m(_from_sync__call, timeout, done_callbacks, contexts)\u001b[0m\n\u001b[1;32m    241\u001b[0m     stack\u001b[38;5;241m.\u001b[39menter_context(context)\n\u001b[1;32m    242\u001b[0m waiter\u001b[38;5;241m.\u001b[39mwait()\n\u001b[0;32m--> 243\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mcall\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:318\u001b[0m, in \u001b[0;36mCall.result\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m    312\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mresult\u001b[39m(\u001b[38;5;28mself\u001b[39m, timeout: Optional[\u001b[38;5;28mfloat\u001b[39m] \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m) \u001b[38;5;241m-\u001b[39m\u001b[38;5;241m>\u001b[39m T:\n\u001b[1;32m    313\u001b[0m \u001b[38;5;250m    \u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m    314\u001b[0m \u001b[38;5;124;03m    Wait for the result of the call.\u001b[39;00m\n\u001b[1;32m    315\u001b[0m \n\u001b[1;32m    316\u001b[0m \u001b[38;5;124;03m    Not safe for use from asynchronous contexts.\u001b[39;00m\n\u001b[1;32m    317\u001b[0m \u001b[38;5;124;03m    \"\"\"\u001b[39;00m\n\u001b[0;32m--> 318\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfuture\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtimeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mtimeout\u001b[49m\u001b[43m)\u001b[49m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:179\u001b[0m, in \u001b[0;36mFuture.result\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m    177\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m CancelledError()\n\u001b[1;32m    178\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_state \u001b[38;5;241m==\u001b[39m FINISHED:\n\u001b[0;32m--> 179\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m__get_result\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    181\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_condition\u001b[38;5;241m.\u001b[39mwait(timeout)\n\u001b[1;32m    183\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_state \u001b[38;5;129;01min\u001b[39;00m [CANCELLED, CANCELLED_AND_NOTIFIED]:\n\u001b[1;32m    184\u001b[0m     \u001b[38;5;66;03m# Raise Prefect cancelled error instead of\u001b[39;00m\n\u001b[1;32m    185\u001b[0m     \u001b[38;5;66;03m# `concurrent.futures._base.CancelledError`\u001b[39;00m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/concurrent/futures/_base.py:401\u001b[0m, in \u001b[0;36mFuture.__get_result\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    399\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_exception:\n\u001b[1;32m    400\u001b[0m     \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 401\u001b[0m         \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_exception\n\u001b[1;32m    402\u001b[0m     \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m    403\u001b[0m         \u001b[38;5;66;03m# Break a reference cycle with the exception in self._exception\u001b[39;00m\n\u001b[1;32m    404\u001b[0m         \u001b[38;5;28mself\u001b[39m \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:389\u001b[0m, in \u001b[0;36mCall._run_async\u001b[0;34m(***failed resolving arguments***)\u001b[0m\n\u001b[1;32m    387\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfuture\u001b[38;5;241m.\u001b[39menforce_async_deadline() \u001b[38;5;28;01mas\u001b[39;00m cancel_scope:\n\u001b[1;32m    388\u001b[0m     \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 389\u001b[0m         result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mawait\u001b[39;00m coro\n\u001b[1;32m    390\u001b[0m     \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m    391\u001b[0m         \u001b[38;5;66;03m# Forget this call's arguments in order to free up any memory\u001b[39;00m\n\u001b[1;32m    392\u001b[0m         \u001b[38;5;66;03m# that may be referenced by them; after a call has happened,\u001b[39;00m\n\u001b[1;32m    393\u001b[0m         \u001b[38;5;66;03m# there's no need to keep a reference to them\u001b[39;00m\n\u001b[1;32m    394\u001b[0m         \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39margs \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/client/utilities.py:78\u001b[0m, in \u001b[0;36minject_client.<locals>.with_injected_client\u001b[0;34m(*args, **kwargs)\u001b[0m\n\u001b[1;32m     76\u001b[0m \u001b[38;5;28;01masync\u001b[39;00m \u001b[38;5;28;01mwith\u001b[39;00m context \u001b[38;5;28;01mas\u001b[39;00m new_client:\n\u001b[1;32m     77\u001b[0m     kwargs\u001b[38;5;241m.\u001b[39msetdefault(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mclient\u001b[39m\u001b[38;5;124m\"\u001b[39m, new_client \u001b[38;5;129;01mor\u001b[39;00m client)\n\u001b[0;32m---> 78\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m fn(\u001b[38;5;241m*\u001b[39margs, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs)\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py:400\u001b[0m, in \u001b[0;36mcreate_then_begin_flow_run\u001b[0;34m(flow, parameters, wait_for, return_type, client, user_thread)\u001b[0m\n\u001b[1;32m    398\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m state\n\u001b[1;32m    399\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m return_type \u001b[38;5;241m==\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mresult\u001b[39m\u001b[38;5;124m\"\u001b[39m:\n\u001b[0;32m--> 400\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m state\u001b[38;5;241m.\u001b[39mresult(fetch\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m)\n\u001b[1;32m    401\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m    402\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mInvalid return type for flow engine \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mreturn_type\u001b[38;5;132;01m!r}\u001b[39;00m\u001b[38;5;124m.\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/states.py:91\u001b[0m, in \u001b[0;36m_get_state_result\u001b[0;34m(state, raise_on_failure)\u001b[0m\n\u001b[1;32m     84\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m UnfinishedRun(\n\u001b[1;32m     85\u001b[0m         \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mRun is in \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mstate\u001b[38;5;241m.\u001b[39mtype\u001b[38;5;241m.\u001b[39mname\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m state, its result is not available.\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m     86\u001b[0m     )\n\u001b[1;32m     88\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m raise_on_failure \u001b[38;5;129;01mand\u001b[39;00m (\n\u001b[1;32m     89\u001b[0m     state\u001b[38;5;241m.\u001b[39mis_crashed() \u001b[38;5;129;01mor\u001b[39;00m state\u001b[38;5;241m.\u001b[39mis_failed() \u001b[38;5;129;01mor\u001b[39;00m state\u001b[38;5;241m.\u001b[39mis_cancelled()\n\u001b[1;32m     90\u001b[0m ):\n\u001b[0;32m---> 91\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m get_state_exception(state)\n\u001b[1;32m     93\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(state\u001b[38;5;241m.\u001b[39mdata, DataDocument):\n\u001b[1;32m     94\u001b[0m     result \u001b[38;5;241m=\u001b[39m result_from_state_with_data_document(\n\u001b[1;32m     95\u001b[0m         state, raise_on_failure\u001b[38;5;241m=\u001b[39mraise_on_failure\n\u001b[1;32m     96\u001b[0m     )\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py:867\u001b[0m, in \u001b[0;36morchestrate_flow_run\u001b[0;34m(flow, flow_run, parameters, wait_for, interruptible, client, partial_flow_run_context, user_thread)\u001b[0m\n\u001b[1;32m    862\u001b[0m         \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m    863\u001b[0m             from_async\u001b[38;5;241m.\u001b[39mcall_soon_in_new_thread(\n\u001b[1;32m    864\u001b[0m                 flow_call, timeout\u001b[38;5;241m=\u001b[39mflow\u001b[38;5;241m.\u001b[39mtimeout_seconds\n\u001b[1;32m    865\u001b[0m             )\n\u001b[0;32m--> 867\u001b[0m         result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mawait\u001b[39;00m flow_call\u001b[38;5;241m.\u001b[39maresult()\n\u001b[1;32m    869\u001b[0m         waited_for_task_runs \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mawait\u001b[39;00m wait_for_task_runs_and_report_crashes(\n\u001b[1;32m    870\u001b[0m             flow_run_context\u001b[38;5;241m.\u001b[39mtask_run_futures, client\u001b[38;5;241m=\u001b[39mclient\n\u001b[1;32m    871\u001b[0m         )\n\u001b[1;32m    872\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m PausedRun \u001b[38;5;28;01mas\u001b[39;00m exc:\n\u001b[1;32m    873\u001b[0m     \u001b[38;5;66;03m# could get raised either via utility or by returning Paused from a task run\u001b[39;00m\n\u001b[1;32m    874\u001b[0m     \u001b[38;5;66;03m# if a task run pauses, we set its state as the flow's state\u001b[39;00m\n\u001b[1;32m    875\u001b[0m     \u001b[38;5;66;03m# to preserve reschedule and timeout behavior\u001b[39;00m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:327\u001b[0m, in \u001b[0;36mCall.aresult\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    321\u001b[0m \u001b[38;5;250m\u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m    322\u001b[0m \u001b[38;5;124;03mWait for the result of the call.\u001b[39;00m\n\u001b[1;32m    323\u001b[0m \n\u001b[1;32m    324\u001b[0m \u001b[38;5;124;03mFor use from asynchronous contexts.\u001b[39;00m\n\u001b[1;32m    325\u001b[0m \u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m    326\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 327\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m asyncio\u001b[38;5;241m.\u001b[39mwrap_future(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfuture)\n\u001b[1;32m    328\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m asyncio\u001b[38;5;241m.\u001b[39mCancelledError \u001b[38;5;28;01mas\u001b[39;00m exc:\n\u001b[1;32m    329\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m CancelledError() \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mexc\u001b[39;00m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:352\u001b[0m, in \u001b[0;36mCall._run_sync\u001b[0;34m(***failed resolving arguments***)\u001b[0m\n\u001b[1;32m    350\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfuture\u001b[38;5;241m.\u001b[39menforce_sync_deadline() \u001b[38;5;28;01mas\u001b[39;00m cancel_scope:\n\u001b[1;32m    351\u001b[0m     \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 352\u001b[0m         result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfn\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    353\u001b[0m     \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m    354\u001b[0m         \u001b[38;5;66;03m# Forget this call's arguments in order to free up any memory\u001b[39;00m\n\u001b[1;32m    355\u001b[0m         \u001b[38;5;66;03m# that may be referenced by them; after a call has happened,\u001b[39;00m\n\u001b[1;32m    356\u001b[0m         \u001b[38;5;66;03m# there's no need to keep a reference to them\u001b[39;00m\n\u001b[1;32m    357\u001b[0m         \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39margs \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
-      "Cell \u001b[0;32mIn[4], line 26\u001b[0m, in \u001b[0;36mcombustion\u001b[0;34m(atoms)\u001b[0m\n\u001b[1;32m      6\u001b[0m     future \u001b[38;5;241m=\u001b[39m MD\u001b[38;5;241m.\u001b[39msubmit(\n\u001b[1;32m      7\u001b[0m         atoms\u001b[38;5;241m=\u001b[39matoms,\n\u001b[1;32m      8\u001b[0m         calculator_name\u001b[38;5;241m=\u001b[39mmodel,\n\u001b[0;32m   (...)\u001b[0m\n\u001b[1;32m     21\u001b[0m         restart\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m,\n\u001b[1;32m     22\u001b[0m     )\n\u001b[1;32m     24\u001b[0m     futures\u001b[38;5;241m.\u001b[39mappend(future)\n\u001b[0;32m---> 26\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43m[\u001b[49m\u001b[43mfuture\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mfuture\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mfutures\u001b[49m\u001b[43m]\u001b[49m\n",
-      "Cell \u001b[0;32mIn[4], line 26\u001b[0m, in \u001b[0;36m<listcomp>\u001b[0;34m(.0)\u001b[0m\n\u001b[1;32m      6\u001b[0m     future \u001b[38;5;241m=\u001b[39m MD\u001b[38;5;241m.\u001b[39msubmit(\n\u001b[1;32m      7\u001b[0m         atoms\u001b[38;5;241m=\u001b[39matoms,\n\u001b[1;32m      8\u001b[0m         calculator_name\u001b[38;5;241m=\u001b[39mmodel,\n\u001b[0;32m   (...)\u001b[0m\n\u001b[1;32m     21\u001b[0m         restart\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m,\n\u001b[1;32m     22\u001b[0m     )\n\u001b[1;32m     24\u001b[0m     futures\u001b[38;5;241m.\u001b[39mappend(future)\n\u001b[0;32m---> 26\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m [\u001b[43mfuture\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m \u001b[38;5;28;01mfor\u001b[39;00m future \u001b[38;5;129;01min\u001b[39;00m futures]\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py:228\u001b[0m, in \u001b[0;36mPrefectFuture.result\u001b[0;34m(self, timeout, raise_on_failure)\u001b[0m\n\u001b[1;32m    226\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m from_async\u001b[38;5;241m.\u001b[39mcall_soon_in_loop_thread(result)\u001b[38;5;241m.\u001b[39maresult()\n\u001b[1;32m    227\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 228\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mfrom_sync\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mcall_soon_in_loop_thread\u001b[49m\u001b[43m(\u001b[49m\u001b[43mresult\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:318\u001b[0m, in \u001b[0;36mCall.result\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m    312\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mresult\u001b[39m(\u001b[38;5;28mself\u001b[39m, timeout: Optional[\u001b[38;5;28mfloat\u001b[39m] \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m) \u001b[38;5;241m-\u001b[39m\u001b[38;5;241m>\u001b[39m T:\n\u001b[1;32m    313\u001b[0m \u001b[38;5;250m    \u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m    314\u001b[0m \u001b[38;5;124;03m    Wait for the result of the call.\u001b[39;00m\n\u001b[1;32m    315\u001b[0m \n\u001b[1;32m    316\u001b[0m \u001b[38;5;124;03m    Not safe for use from asynchronous contexts.\u001b[39;00m\n\u001b[1;32m    317\u001b[0m \u001b[38;5;124;03m    \"\"\"\u001b[39;00m\n\u001b[0;32m--> 318\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfuture\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtimeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mtimeout\u001b[49m\u001b[43m)\u001b[49m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:188\u001b[0m, in \u001b[0;36mFuture.result\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m    186\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m CancelledError()\n\u001b[1;32m    187\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_state \u001b[38;5;241m==\u001b[39m FINISHED:\n\u001b[0;32m--> 188\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m__get_result\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    189\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m    190\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mTimeoutError\u001b[39;00m()\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/concurrent/futures/_base.py:401\u001b[0m, in \u001b[0;36mFuture.__get_result\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    399\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_exception:\n\u001b[1;32m    400\u001b[0m     \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 401\u001b[0m         \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_exception\n\u001b[1;32m    402\u001b[0m     \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m    403\u001b[0m         \u001b[38;5;66;03m# Break a reference cycle with the exception in self._exception\u001b[39;00m\n\u001b[1;32m    404\u001b[0m         \u001b[38;5;28mself\u001b[39m \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:389\u001b[0m, in \u001b[0;36mCall._run_async\u001b[0;34m(***failed resolving arguments***)\u001b[0m\n\u001b[1;32m    387\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfuture\u001b[38;5;241m.\u001b[39menforce_async_deadline() \u001b[38;5;28;01mas\u001b[39;00m cancel_scope:\n\u001b[1;32m    388\u001b[0m     \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 389\u001b[0m         result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mawait\u001b[39;00m coro\n\u001b[1;32m    390\u001b[0m     \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m    391\u001b[0m         \u001b[38;5;66;03m# Forget this call's arguments in order to free up any memory\u001b[39;00m\n\u001b[1;32m    392\u001b[0m         \u001b[38;5;66;03m# that may be referenced by them; after a call has happened,\u001b[39;00m\n\u001b[1;32m    393\u001b[0m         \u001b[38;5;66;03m# there's no need to keep a reference to them\u001b[39;00m\n\u001b[1;32m    394\u001b[0m         \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39margs \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/futures.py:237\u001b[0m, in \u001b[0;36mPrefectFuture._result\u001b[0;34m(self, timeout, raise_on_failure)\u001b[0m\n\u001b[1;32m    235\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m final_state:\n\u001b[1;32m    236\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mTimeoutError\u001b[39;00m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mCall timed out before task finished.\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n\u001b[0;32m--> 237\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m final_state\u001b[38;5;241m.\u001b[39mresult(raise_on_failure\u001b[38;5;241m=\u001b[39mraise_on_failure, fetch\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m)\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/states.py:91\u001b[0m, in \u001b[0;36m_get_state_result\u001b[0;34m(state, raise_on_failure)\u001b[0m\n\u001b[1;32m     84\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m UnfinishedRun(\n\u001b[1;32m     85\u001b[0m         \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mRun is in \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mstate\u001b[38;5;241m.\u001b[39mtype\u001b[38;5;241m.\u001b[39mname\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m state, its result is not available.\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m     86\u001b[0m     )\n\u001b[1;32m     88\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m raise_on_failure \u001b[38;5;129;01mand\u001b[39;00m (\n\u001b[1;32m     89\u001b[0m     state\u001b[38;5;241m.\u001b[39mis_crashed() \u001b[38;5;129;01mor\u001b[39;00m state\u001b[38;5;241m.\u001b[39mis_failed() \u001b[38;5;129;01mor\u001b[39;00m state\u001b[38;5;241m.\u001b[39mis_cancelled()\n\u001b[1;32m     90\u001b[0m ):\n\u001b[0;32m---> 91\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m get_state_exception(state)\n\u001b[1;32m     93\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(state\u001b[38;5;241m.\u001b[39mdata, DataDocument):\n\u001b[1;32m     94\u001b[0m     result \u001b[38;5;241m=\u001b[39m result_from_state_with_data_document(\n\u001b[1;32m     95\u001b[0m         state, raise_on_failure\u001b[38;5;241m=\u001b[39mraise_on_failure\n\u001b[1;32m     96\u001b[0m     )\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect_dask/task_runners.py:311\u001b[0m, in \u001b[0;36mDaskTaskRunner.wait\u001b[0;34m(self, key, timeout)\u001b[0m\n\u001b[1;32m    309\u001b[0m future \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_get_dask_future(key)\n\u001b[1;32m    310\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 311\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m future\u001b[38;5;241m.\u001b[39mresult(timeout\u001b[38;5;241m=\u001b[39mtimeout)\n\u001b[1;32m    312\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m distributed\u001b[38;5;241m.\u001b[39mTimeoutError:\n\u001b[1;32m    313\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m\n",
-      "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py:336\u001b[0m, in \u001b[0;36mFuture._result\u001b[0;34m(self, raiseit)\u001b[0m\n\u001b[1;32m    334\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m raiseit:\n\u001b[1;32m    335\u001b[0m     typ, exc, tb \u001b[38;5;241m=\u001b[39m exc\n\u001b[0;32m--> 336\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m exc\u001b[38;5;241m.\u001b[39mwith_traceback(tb)\n\u001b[1;32m    337\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m    338\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m exc\n",
-      "\u001b[0;31mKilledWorker\u001b[0m: Attempted to run task 'md-1-0dcbdd94b5ca46f7bdd90131bae6f396-1' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.69.212:43073. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see https://distributed.dask.org/en/stable/killed.html."
-     ]
     }
    ],
    "source": [