From 6bc391af3bd2135ad6e2edf571e9cc967e81629b Mon Sep 17 00:00:00 2001 From: David Dotson Date: Fri, 26 Jun 2026 12:16:38 -0600 Subject: [PATCH] Bump gufe / openfe / feflow runtime env pins to current latest stable 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) --- devtools/conda-envs/alchemiscale-client.yml | 6 +++--- devtools/conda-envs/alchemiscale-compute.yml | 6 +++--- devtools/conda-envs/alchemiscale-server.yml | 6 +++--- devtools/conda-envs/test.yml | 6 +++--- 4 files changed, 12 insertions(+), 12 deletions(-) diff --git a/devtools/conda-envs/alchemiscale-client.yml b/devtools/conda-envs/alchemiscale-client.yml index 6ef6d801..84e942c6 100644 --- a/devtools/conda-envs/alchemiscale-client.yml +++ b/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 diff --git a/devtools/conda-envs/alchemiscale-compute.yml b/devtools/conda-envs/alchemiscale-compute.yml index 92b9d4be..7fb4680b 100644 --- a/devtools/conda-envs/alchemiscale-compute.yml +++ b/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 diff --git a/devtools/conda-envs/alchemiscale-server.yml b/devtools/conda-envs/alchemiscale-server.yml index fa6f22b3..ca881dd9 100644 --- a/devtools/conda-envs/alchemiscale-server.yml +++ b/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 diff --git a/devtools/conda-envs/test.yml b/devtools/conda-envs/test.yml index 9e0441c3..943c00d2 100644 --- a/devtools/conda-envs/test.yml +++ b/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