Devel 1.3.0

.github/workflows/publish-docker.yml

@@ -0,0 +1,37 @@
+name: Publish Docker image
+
+on:
+  workflow_dispatch:
+    inputs:
+      tag:
+        description: Docker image tag
+        required: true
+        default: "1.3.0"
+
+permissions:
+  contents: read
+  packages: write
+
+jobs:
+  publish:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: docker/setup-buildx-action@v3
+
+      - uses: docker/login-action@v3
+        with:
+          registry: ghcr.io
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - uses: docker/build-push-action@v6
+        with:
+          context: .
+          file: docs/Dockerfile.bohrium
+          platforms: linux/amd64
+          push: true
+          tags: |
+            ghcr.io/zikkying/apex-flow:${{ inputs.tag }}
+            ghcr.io/zikkying/apex-flow:latest

README.md

@@ -455,7 +455,7 @@ When you run `apex submit -c global_bohrium.json`, APEX auto-fills these default
 - `k8s_api_server`: `https://workflows.deepmodeling.com`
 - `batch_type`: `Bohrium`
 - `context_type`: `Bohrium`
-- `apex_image_name`: `registry.dp.tech/dptech/prod-11045/apex-dependency:1.2.0`
+- `apex_image_name`: `registry.dp.tech/dptech/dp/native/prod-397637/apex:1.3.0`
 
 Priority rule: values in your `-c` json file override account defaults.
 

apex/__init__.py

@@ -1,5 +1,5 @@
 import os
-__version__ = '1.3.0'
+__version__ = '1.3.0.post1'
 LOCAL_PATH = os.getcwd()
 
 

apex/account.py

@@ -13,7 +13,7 @@
     "k8s_api_server": BOHRIUM_WORKFLOWS_HOST,
     "batch_type": "Bohrium",
     "context_type": "Bohrium",
-    "apex_image_name": "registry.dp.tech/dptech/prod-11045/apex-dependency:1.2.0",
+    "apex_image_name": "registry.dp.tech/dptech/dp/native/prod-397637/apex:1.3.0",
 }
 SENSITIVE_KEYS = {"password"}
 ACCOUNT_FILE_ENV = "APEX_ACCOUNT_FILE"

docs/Dockerfile.bohrium

@@ -0,0 +1,26 @@
+FROM python:3.10-slim
+
+ENV PYTHONDONTWRITEBYTECODE=1 \
+    PYTHONUNBUFFERED=1 \
+    PIP_NO_CACHE_DIR=1
+
+RUN apt-get update && apt-get install -y --no-install-recommends \
+    ca-certificates \
+    curl \
+    git \
+    build-essential \
+    openssh-server \
+    supervisor \
+    net-tools \
+    && rm -rf /var/lib/apt/lists/*
+
+RUN python -m pip install --upgrade pip setuptools wheel
+
+RUN python -m pip install apex-flow==1.3.0.post1
+
+RUN python - <<'PY'
+import apex
+print(apex.__version__)
+PY
+
+CMD ["/bin/bash"]

examples/abacus/global_bohrium.json

@@ -4,7 +4,7 @@
     "email": "YOUR_EMAIL",
     "password": "YOUR_PASSWD",
     "program_id": 1234,
-    "apex_image_name":"registry.dp.tech/dptech/prod-11045/apex-dependency:1.2.0",
+    "apex_image_name":"registry.dp.tech/dptech/dp/native/prod-397637/apex:1.3.0",
     "abacus_image_name":"registry.dp.tech/dptech/abacus:3.2.3",
     "abacus_run_command":"mpirun -n 32 abacus",
     "batch_type": "Bohrium",

examples/lammps/apex_lammps_tutorial.md

@@ -115,7 +115,7 @@ Bohrium platform provides pre-configured environments, automated scheduling, and
     "email": "your_email@example.com",
     "password": "your_password",
     "program_id": 12345,
-    "apex_image_name": "registry.dp.tech/dptech/prod-11045/apex-dependency:1.2.0",
+    "apex_image_name": "registry.dp.tech/dptech/dp/native/prod-397637/apex:1.3.0",
     "lammps_image_name": "registry.dp.tech/dptech/prod-11045/deepmdkit-phonolammps:3.1.1",
     "lammps_run_command": "lmp -in in.lammps",
     "scass_type": "c8_m31_1 * NVIDIA T4"

examples/lammps/lammps_tutorial1_quick_start/lammps_example1.1_Mo/global_bohrium.json

@@ -6,7 +6,7 @@
     "email": "YOUREMAIL@abc.com",
     "password": "password",
     "program_id": 1234,
-    "apex_image_name":"registry.dp.tech/dptech/prod-11045/apex-dependency:1.2.0",
+    "apex_image_name":"registry.dp.tech/dptech/dp/native/prod-397637/apex:1.3.0",
     "lammps_image_name": "registry.dp.tech/dptech/deepmd-kit:3.1.1",
     "lammps_run_command":"lmp -in in.lammps",
     "scass_type":"c8_m31_1 * NVIDIA T4"

examples/lammps/lammps_tutorial2_submission_methods/lammps_example2.1_bohrium/global_bohrium.json

@@ -6,7 +6,7 @@
     "email": "YOUREMAIL@abc.com",
     "password": "password",
     "program_id": 1234,
-    "apex_image_name":"registry.dp.tech/dptech/prod-11045/apex-dependency:1.2.0",
+    "apex_image_name":"registry.dp.tech/dptech/dp/native/prod-397637/apex:1.3.0",
     "lammps_image_name": "registry.dp.tech/dptech/deepmd-kit:3.1.1",
     "lammps_run_command":"lmp -in in.lammps",
     "scass_type":"c8_m31_1 * NVIDIA T4"

examples/vasp/global_bohrium.json

@@ -5,7 +5,7 @@
     "password": "YOUR_PASSWD",
     "program_id": 1234,
     "group_size": 1,
-    "apex_image_name":"registry.dp.tech/dptech/prod-11045/apex-dependency:1.2.0",
+    "apex_image_name":"registry.dp.tech/dptech/dp/native/prod-397637/apex:1.3.0",
     "vasp_image_name":"registry.dp.tech/dptech/vasp:5.4.4-dflow",
     "vasp_run_command":"bash -c \"source /opt/intel/oneapi/setvars.sh && ulimit -s unlimited && mpirun -n 32 /opt/vasp.5.4.4/bin/vasp_std \"",
     "batch_type": "Bohrium",

setup.py

@@ -5,7 +5,7 @@
 
 setuptools.setup(
     name="apex-flow",
-    version="1.3.0",
+    version="1.3.0.post1",
     author="Zhuoyuan Li, Tongqi Wen",
     author_email="zhuoyli@outlook.com",
     description="Alloy Properties EXplorer using simulations",

tests/test_account_config.py

@@ -6,6 +6,7 @@
 
 from apex.account import (
     BOHRIUM_WORKFLOWS_HOST,
+    DEFAULT_BOHRIUM_CONFIG,
     merge_bohrium_defaults,
 )
 from apex.utils import load_config_file
@@ -22,6 +23,10 @@ def test_merge_bohrium_defaults_for_bohrium_config_file(self):
         self.assertEqual(merged["k8s_api_server"], BOHRIUM_WORKFLOWS_HOST)
         self.assertEqual(merged["batch_type"], "Bohrium")
         self.assertEqual(merged["context_type"], "Bohrium")
+        self.assertEqual(
+            merged["apex_image_name"],
+            DEFAULT_BOHRIUM_CONFIG["apex_image_name"]
+        )
         self.assertEqual(merged["scass_type"], "c8_m31_1 * NVIDIA T4")
 
     def test_json_overrides_account_defaults(self):