Add helpful warnings upon differing environment manager versions

actions/pyrosettacluster/conda/environment.yml

@@ -7,4 +7,5 @@ dependencies:
   - pyrosetta
   - pip
   - pip:
+    - decorator
     - pyrosetta-distributed

actions/pyrosettacluster/pixi/pixi.toml

@@ -8,6 +8,7 @@ version = "1.0.0"
 pyrosetta = "*"
 
 [pypi-dependencies]
+decorator = "*"
 pyrosetta-distributed = "*"
 
 [feature.{py_feature}.dependencies]

actions/pyrosettacluster/uv/requirements.txt

@@ -5,6 +5,7 @@ cloudpickle>=1.5.0
 cryptography>=2.8
 dask>=2.16.0
 dask-jobqueue>=0.7.0
+decorator>=4.3.0
 distributed>=2.16.0
 gitpython>=3.1.1
 jupyter>=1.0.0

actions/pyrosettacluster/uv/requirements_pyrosetta_installer.txt

@@ -5,6 +5,7 @@ cloudpickle>=1.5.0
 cryptography>=2.8
 dask>=2.16.0
 dask-jobqueue>=0.7.0
+decorator>=4.3.0
 distributed>=2.16.0
 gitpython>=3.1.1
 jupyter>=1.0.0

pyrosettacluster/README.md

@@ -21,7 +21,7 @@
 <a name="creating-environments-for-pyrosettacluster"></a>
 # 🏠 Creating Environments for *PyRosettaCluster*
 The *PyRosettaCluster* framework supports running reproducible PyRosetta simulations from reproducible virtual environments created with [*Conda*](https://docs.conda.io/), [*Mamba*](https://mamba.readthedocs.io/), [*uv*](https://docs.astral.sh/uv/), and [*Pixi*](https://pixi.sh/) environment managers. Please install [PyRosetta](https://www.pyrosetta.org/downloads) (with `cxx11thread.serialization` support) and the following packages to get started (and see the [envs](envs) directory for template environment configuration files)!
-- `attrs`, `billiard`, `blosc`, `cloudpickle`, `cryptography`, `dask`, `dask-jobqueue`, `distributed`, `gitpython`, `numpy`, `pandas`, `python-xz`, `scipy`, `traitlets`
+- `attrs`, `billiard`, `blosc`, `cloudpickle`, `cryptography`, `dask`, `dask-jobqueue`, `decorator`, `distributed`, `gitpython`, `numpy`, `pandas`, `python-xz`, `scipy`, `traitlets`
 
 [Official Full List of Packages](https://github.com/RosettaCommons/rosetta/blob/main/tests/benchmark/tests/__init__.py#L69-L84)
 

pyrosettacluster/dump_env_file.py

@@ -9,6 +9,7 @@
 
 
 import argparse
+import json
 import pyrosetta
 import pyrosetta.distributed.io as io
 import os
@@ -95,6 +96,7 @@ def main(
     toml = metadata_kwargs.get("toml")
     toml_format = metadata_kwargs.get("toml_format")
     env_manager = metadata_kwargs.get("environment_manager")  # may be `None` in legacy cases
+    env_manager_version = metadata_kwargs.get("environment_manager_version")  # may be `None` in legacy cases
 
     sha1 = instance_kwargs.get("sha1")
     print("[INFO] " + "-" * 72)
@@ -145,6 +147,16 @@ def main(
         )
         write_file(env_file, environment)
 
+    # Maybe write environment manager version file; legacy fallback doesn't write
+    if env_manager is not None:
+        env_metadata_json_file = os.path.join(env_dir, "environment_metadata.json")
+        env_metadata_dict = {
+            "environment_manager": env_manager,
+            "environment_manager_version": env_manager_version,
+        }
+        env_metadata = json.dumps(env_metadata_dict, indent=2, sort_keys=True)
+        write_file(env_metadata_json_file, env_metadata)
+
 
 def write_file(path: str, content: str) -> None:
     """Utility function for writing a file."""

pyrosettacluster/recreate_env.py

@@ -21,8 +21,10 @@
 
 
 import argparse
+import json
 import os
 import re
+import shlex
 import shutil
 import subprocess
 import tempfile
@@ -62,6 +64,32 @@ def run_subprocess(
         raise RuntimeError(cmd) from ex
 
 
+def get_env_manager_version(env_manager: str) -> str:
+    """Return the version of the given environment manager."""
+
+    cmd = [env_manager, "--version"]
+    try:
+        output = subprocess.check_output(
+            cmd,
+            text=True,
+            stderr=subprocess.STDOUT,
+        ).strip()
+    except (FileNotFoundError, subprocess.CalledProcessError):
+        version = ""
+    else:
+        found = re.search(r"v?(\d+(?:\.\d+)+)", output)
+        version = found.group(1) if found else ""
+
+    if not version:
+        cmd_str = shlex.join(cmd)
+        print(
+            f"[WARNING] Could not determine the {env_manager} environment manager "
+            f"version from running `{cmd_str}`."
+        )
+
+    return version
+
+
 def uv_lock_package_present(lock_file: str, name: str) -> bool:
     """Test if a package name is specified in an input 'uv.lock' file."""
 
@@ -84,6 +112,60 @@ def recreate_environment(env_dir: str, env_manager: str, timeout: float, mirror_
     The directory must already exist.
     """
 
+    env_metadata_json_file = os.path.join(env_dir, "environment_metadata.json")
+    if os.path.isfile(env_metadata_json_file):
+        try:
+            with open(env_metadata_json_file) as f:
+                env_metadata = json.load(f)
+        except (OSError, json.JSONDecodeError):
+            print(
+                "[WARNING] Could not read the `environment_metadata.json` file. "
+                "Skipping environment manager validation!"
+            )
+        else:
+            original_env_manager = env_metadata.get("environment_manager")
+            original_env_manager_version = env_metadata.get("environment_manager_version")
+            if env_manager != original_env_manager:
+                raise ValueError(
+                    f"The environment manager used for the original `PyRosettaCluster` simulation was '{original_env_manager}', "
+                    f"but the current environment manager is configured to be '{env_manager}'. Please run "
+                    f"`export PYROSETTACLUSTER_ENVIRONMENT_MANAGER={original_env_manager}` or pass the "
+                    f"`--env_manager {original_env_manager}` flag to continue."
+                )
+            if env_manager in ("pixi", "uv"):
+                env_manager_version = get_env_manager_version(env_manager)
+                if not env_manager_version and not original_env_manager_version:
+                    print(
+                        f"[WARNING] Skipping environment manager version check! The original {original_env_manager} version "
+                        f"was not captured in the `PyRosettaCluster` full simulation record, and the currently installed {env_manager} "
+                        f"version cannot be determined either. Please ensure that the {env_manager} version is identical to that "
+                        "used to generate the original `PyRosettaCluster` result (if documented outside the full simulation record), "
+                        "otherwise downstream `PyRosettaCluster` environment validation may fail even if the resolved dependencies "
+                        "are equivalent due to differences in the generated lockfile format."
+                    )
+                elif not env_manager_version and original_env_manager_version:
+                    print(
+                        f"[WARNING] Skipping environment manager version check! Please ensure that the currently installed {env_manager} "
+                        f"version is version {original_env_manager_version}, otherwise downstream `PyRosettaCluster` environment validation"
+                        "may fail even if the resolved dependencies are equivalent due to differences in the generated lockfile format."
+                    )
+                elif env_manager_version and not original_env_manager_version:
+                    print(
+                        f"[WARNING] Skipping environment manager version check! The original {original_env_manager} version "
+                        f"was not captured in the `PyRosettaCluster` full simulation record. Please ensure that the {env_manager} "
+                        "version is identical to that used to generate the original `PyRosettaCluster` result (if documented "
+                        "outside the full simulation record), otherwise downstream `PyRosettaCluster` environment validation may fail "
+                        "even if the resolved dependencies are equivalent due to differences in the generated lockfile format."
+                    )
+                elif env_manager_version != original_env_manager_version:
+                    print(
+                        f"[WARNING] The original {original_env_manager} version {original_env_manager_version} was used to generate "
+                        f"the `PyRosettaCluster` result, but the currently installed {env_manager} version is {env_manager_version}. "
+                        f"It is highly recommended to install {env_manager} version {original_env_manager_version} before continuing, "
+                        "otherwise downstream `PyRosettaCluster` environment validation may fail even if the resolved dependencies are "
+                        "equivalent due to differences in the generated lockfile format."
+                    )
+
     if env_manager == "pixi":
         lock_file = os.path.join(env_dir, "pixi.lock")
         if not os.path.isfile(lock_file):