Bump gufe / openfe / feflow runtime env pins to current latest stable (#512)

feflow 0.2.1 hit conda-forge and now pins gufe >=1.9.0,<2 and
openfe >=1.10.0,<2. The existing pins (gufe=1.6.1 / openfe=1.6.1 /
feflow=0.1.4 across the deployment envs, and gufe=1.7.1 / openfe=1.8.0
in test) leave callers unable to use feflow 0.2.1 against an
alchemiscale env.

Bump the trio to the latest mutually-compatible exact pins:

  - gufe = 1.10.0   (satisfies openfe 1.11.1's gufe >=1.10.0,<1.11)
  - openfe = 1.11.1 (satisfies feflow 0.2.1's openfe >=1.10.0,<2)
  - feflow = 0.2.1  (latest stable)

Apply across the four runtime env files: test, server, compute,
client. devtools/conda-envs/docs.yml is intentionally unchanged --
the docs build runs sphinx 9's autodoc, which trips on the
`PositiveFloat | None` annotation in gufe >=1.8.0 (works with
pydantic v1 in gufe 1.3.0; pydantic v2 in gufe 1.10.0 makes
PositiveFloat an `Annotated[float, ...]` with no `__or__`). docs.yml
only needs gufe for intersphinx and type-hint resolution, so leaving
it at 1.3.0 keeps the docs build green; addressing the docs gufe
bump is a separate concern from this maintenance bump.

Extracted from PR #507 to unblock other inflight PRs needing the
newer dependency set.

Co-authored-by: Claude Opus 4.7 (1M context) <noreply@anthropic.com>

Author: dotsdl

devtools/conda-envs/alchemiscale-client.yml

@@ -8,8 +8,8 @@ dependencies:
   - cuda-version >=12
 
   # alchemiscale dependencies
-  - gufe=1.6.1
-  - openfe=1.6.1
+  - gufe=1.10.0
+  - openfe=1.11.1
   - requests
   - click
   - httpx
@@ -26,7 +26,7 @@ dependencies:
   - nest-asyncio
 
   # openmm protocols
-  - feflow=0.1.4
+  - feflow=0.2.1
 
   # additional pins
   - openmm=8.2.0

devtools/conda-envs/alchemiscale-compute.yml

@@ -8,8 +8,8 @@ dependencies:
   - cuda-version >=12
 
   # alchemiscale dependencies
-  - gufe=1.6.1
-  - openfe=1.6.1
+  - gufe=1.10.0
+  - openfe=1.11.1
   - requests
   - click
   - httpx
@@ -22,7 +22,7 @@ dependencies:
   - stratocaster
 
   # openmm protocols
-  - feflow=0.1.4
+  - feflow=0.2.1
 
   # additional pins
   - openmm=8.2.0

devtools/conda-envs/alchemiscale-server.yml

@@ -8,8 +8,8 @@ dependencies:
   - cuda-version >=12
 
   # alchemiscale dependencies
-  - gufe=1.6.1
-  - openfe=1.6.1
+  - gufe=1.10.0
+  - openfe=1.11.1
   - requests
   - click
   - pydantic >2
@@ -39,7 +39,7 @@ dependencies:
   - cryptography
 
   # openmm protocols
-  - feflow=0.1.4
+  - feflow=0.2.1
 
   # additional pins
   - openmm=8.2.0

devtools/conda-envs/test.yml

@@ -7,8 +7,8 @@ dependencies:
   - cuda-version >=12
 
   # alchemiscale dependencies
-  - gufe =1.7.1
-  - openfe =1.8.0
+  - gufe =1.10.0
+  - openfe =1.11.1
   - pydantic >2
   - pydantic-settings
   - async-lru
@@ -41,7 +41,7 @@ dependencies:
   - cryptography
 
   # openmm protocols
-  - feflow>=0.1.4
+  - feflow =0.2.1
 
   ## cli
   - click