packaging: add conda recipe (conda-forge staged-recipes candidate)

CONTRIBUTING.md

@@ -202,6 +202,7 @@ To create a custom workflow, extend `DDMD_manager`:
 ```python
 from ddmd import DDMD_manager
 
+
 class MyWorkflow(DDMD_manager):
     def __init__(self, asyncflow, **kwargs):
         super().__init__(asyncflow)
@@ -212,20 +213,15 @@ class MyWorkflow(DDMD_manager):
         pass
 
     # Implement required abstract methods
-    def stop_simulation(self, prediction):
-        ...
+    def stop_simulation(self, prediction): ...
 
-    async def init_sim_queue(self):
-        ...
+    async def init_sim_queue(self): ...
 
-    async def check_train_data(self):
-        ...
+    async def check_train_data(self): ...
 
-    async def train_model(self):
-        ...
+    async def train_model(self): ...
 
-    async def clean_sim_data(self, sim_ind):
-        ...
+    async def clean_sim_data(self, sim_ind): ...
 ```
 
 ## Questions?

README.md

@@ -114,7 +114,7 @@ class DDMdWrapperWorkflow(BaseWorkflow):
             asyncflow=self.asyncflow,
             config=replica_config_path,
             name=replica_id.replace("_", ""),
-            on_ready=lambda: self._signal_done(),   # ← CM hook
+            on_ready=lambda: self._signal_done(),  # ← CM hook
             policies=self.policies,
             engine_dragon=self.engine_dragon,
         )

recipe/recipe.yaml

@@ -0,0 +1,61 @@
+# conda-forge staged-recipes candidate (v1 format).
+# TODO before submission: DDSim needs a first PyPI release — fill in the
+# real version + sha256 of that sdist. Submission also waits for
+# rhapsody-py and radical.asyncflow to be published on conda-forge
+# (staged-recipes #34581).
+schema_version: 1
+
+context:
+  name: ddsim
+  version: "0.2.0"
+
+package:
+  name: ${{ name|lower }}
+  version: ${{ version }}
+
+source:
+  url: https://pypi.org/packages/source/d/ddsim/ddsim-${{ version }}.tar.gz
+  sha256: TODO-fill-after-first-pypi-release
+
+build:
+  number: 0
+  noarch: python
+  script: python -m pip install . -vv --no-deps --no-build-isolation
+
+requirements:
+  host:
+    - python ${{ python_min }}.*
+    - setuptools >=61.0
+    - wheel
+    - pip
+  run:
+    - python >=${{ python_min }}
+    - pyyaml
+    - rhapsody-py
+    - radical.asyncflow >=0.3.0
+
+tests:
+  - python:
+      imports:
+        - ddsim
+      pip_check: true
+      python_version:
+        - ${{ python_min }}.*
+        - "*"
+
+about:
+  homepage: https://github.com/radical-collaboration/DeepDriveSim
+  summary: AI-driven adaptive molecular dynamics simulation framework
+  description: |
+    DeepDriveSim (DDSim) couples AI-driven steering with ensemble
+    molecular dynamics workflows, built on RHAPSODY and
+    RADICAL-AsyncFlow. The optional Dragon backend is installed
+    separately (`pip install dragonhpc`).
+  license: MIT
+  license_file: LICENSE
+  documentation: https://radical-collaboration.github.io/DeepDriveSim/
+  repository: https://github.com/radical-collaboration/DeepDriveSim
+
+extra:
+  recipe-maintainers:
+    - andre-merzky