Merge pull request #334 from OpenFreeEnergy/v0.5.2-release

Release v0.5.2 preparation
OpenFreeEnergy · Nov 21, 2024 · 8fec9d4 · 8fec9d4
2 parents 11eda18 + 27a00e6
commit 8fec9d4
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Showing 5 changed files with 15 additions and 20 deletions.
diff --git 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
diff --git 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
diff --git 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
diff --git 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
 

diff --git 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`_::