From b55bf524239654d01c4822843968bdf3e7aacd48 Mon Sep 17 00:00:00 2001 From: David Dotson Date: Wed, 20 Nov 2024 12:35:40 -0700 Subject: [PATCH 1/3] Updated environment stacks --- devtools/conda-envs/alchemiscale-client.yml | 11 ++++------- devtools/conda-envs/alchemiscale-compute.yml | 7 ++++--- devtools/conda-envs/alchemiscale-server.yml | 11 ++++------- devtools/conda-envs/test.yml | 4 ++-- 4 files changed, 14 insertions(+), 19 deletions(-) diff --git a/devtools/conda-envs/alchemiscale-client.yml b/devtools/conda-envs/alchemiscale-client.yml index fc462e9c..5c3ccf4d 100644 --- a/devtools/conda-envs/alchemiscale-client.yml +++ b/devtools/conda-envs/alchemiscale-client.yml @@ -8,8 +8,8 @@ dependencies: - python=3.12 # alchemiscale dependencies - - gufe=1.0.0 - - openfe=1.1.0 + - gufe=1.1.0 + - openfe=1.2.0 - requests - click - httpx @@ -26,10 +26,7 @@ dependencies: # additional pins - openmm=8.1.2 - openmmforcefields>=0.14.1 - - # alchemiscale-fah dependencies - - cryptography - - plyvel + - openff-units=0.2.2 - pip: - - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.1 + - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.2-release diff --git a/devtools/conda-envs/alchemiscale-compute.yml b/devtools/conda-envs/alchemiscale-compute.yml index eb4dc7b7..36aa5f20 100644 --- a/devtools/conda-envs/alchemiscale-compute.yml +++ b/devtools/conda-envs/alchemiscale-compute.yml @@ -8,8 +8,8 @@ dependencies: - cudatoolkit =11.8 # alchemiscale dependencies - - gufe=1.0.0 - - openfe=1.1.0 + - gufe=1.1.0 + - openfe=1.2.0 - requests - click - httpx @@ -22,6 +22,7 @@ dependencies: # additional pins - openmm=8.1.2 - openmmforcefields>=0.14.1 + - openff-units=0.2.2 - pip: - - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.1 + - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.2-release diff --git a/devtools/conda-envs/alchemiscale-server.yml b/devtools/conda-envs/alchemiscale-server.yml index 462361c1..313ea0f7 100644 --- a/devtools/conda-envs/alchemiscale-server.yml +++ b/devtools/conda-envs/alchemiscale-server.yml @@ -8,8 +8,8 @@ dependencies: - python=3.12 # alchemiscale dependencies - - gufe=1.0.0 - - openfe=1.1.0 + - gufe=1.1.0 + - openfe=1.2.0 - requests - click @@ -30,7 +30,6 @@ dependencies: - gunicorn - python-jose - bcrypt - - python-multipart=0.0.12 # temporarily pinned due to broken 0.14 release on conda-forge - starlette - httpx - cryptography @@ -41,12 +40,10 @@ dependencies: # additional pins - openmm=8.1.2 - openmmforcefields>=0.14.1 + - openff-units=0.2.2 # deployment - curl # used in healthchecks for API services - # alchemiscale-fah dependencies - - plyvel - - pip: - - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.1 + - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.2-release diff --git a/devtools/conda-envs/test.yml b/devtools/conda-envs/test.yml index 37021327..fc447422 100644 --- a/devtools/conda-envs/test.yml +++ b/devtools/conda-envs/test.yml @@ -7,8 +7,8 @@ dependencies: - pip # alchemiscale dependencies - - gufe>=1.0.0 - - openfe>=1.1.0 + - gufe>=1.1.0 + - openfe>=1.2.0 - pydantic<2.0 - async-lru From 619f78d2f229c40eb7160b47741be86a684bef03 Mon Sep 17 00:00:00 2001 From: David Dotson Date: Wed, 20 Nov 2024 22:09:04 -0700 Subject: [PATCH 2/3] Update prod envs to point to v0.5.2 tag --- devtools/conda-envs/alchemiscale-client.yml | 2 +- devtools/conda-envs/alchemiscale-compute.yml | 2 +- devtools/conda-envs/alchemiscale-server.yml | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/devtools/conda-envs/alchemiscale-client.yml b/devtools/conda-envs/alchemiscale-client.yml index 5c3ccf4d..6f2ae9be 100644 --- a/devtools/conda-envs/alchemiscale-client.yml +++ b/devtools/conda-envs/alchemiscale-client.yml @@ -29,4 +29,4 @@ dependencies: - openff-units=0.2.2 - pip: - - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.2-release + - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.2 diff --git a/devtools/conda-envs/alchemiscale-compute.yml b/devtools/conda-envs/alchemiscale-compute.yml index 36aa5f20..f93cd1f3 100644 --- a/devtools/conda-envs/alchemiscale-compute.yml +++ b/devtools/conda-envs/alchemiscale-compute.yml @@ -25,4 +25,4 @@ dependencies: - openff-units=0.2.2 - pip: - - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.2-release + - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.2 diff --git a/devtools/conda-envs/alchemiscale-server.yml b/devtools/conda-envs/alchemiscale-server.yml index 313ea0f7..ae871cca 100644 --- a/devtools/conda-envs/alchemiscale-server.yml +++ b/devtools/conda-envs/alchemiscale-server.yml @@ -46,4 +46,4 @@ dependencies: - curl # used in healthchecks for API services - pip: - - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.2-release + - git+https://github.com/OpenFreeEnergy/alchemiscale.git@v0.5.2 From 27a00e6aa2a898afdef7e937679ca44b81affaca Mon Sep 17 00:00:00 2001 From: David Dotson Date: Wed, 20 Nov 2024 22:09:31 -0700 Subject: [PATCH 3/3] Update user guide to point to v0.5.2 tag --- docs/user_guide.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/user_guide.rst b/docs/user_guide.rst index 81554dbf..da88b10f 100644 --- a/docs/user_guide.rst +++ b/docs/user_guide.rst @@ -16,7 +16,7 @@ Clone alchemiscale from Github, and switch to the latest release tag:: $ git clone https://github.com/OpenFreeEnergy/alchemiscale.git $ cd alchemiscale - $ git checkout v0.5.1 + $ git checkout v0.5.2 Create a conda environment using, e.g. `micromamba`_::