Merge pull request #152 from openforcefield/update-deps

Updated dependencies in conda envs, both testing and deployment

.github/workflows/ci-integration.yml

@@ -27,7 +27,8 @@ jobs:
       matrix:
         os: ['ubuntu']
         python-version:
-          - 3.9
+          - "3.9"
+          - "3.10"
     env:
       OE_LICENSE: ${{ github.workspace }}/oe_license.txt
 

.github/workflows/docs.yml

@@ -25,7 +25,7 @@ jobs:
         with:
             auto-update-conda: true
             use-mamba: true
-            python-version: 3.9
+            python-version: "3.10"
             miniforge-variant: Mambaforge
             environment-file: devtools/conda-envs/docs.yml
             activate-environment: alchemiscale-docs

alchemiscale/interface/client.py

@@ -507,8 +507,8 @@ def _visualize_status(self, status_counts, status_object):
 
         table.add_row("complete", f"{status_counts.get('complete', 0)}", style="green")
         table.add_row("running", f"{status_counts.get('running', 0)}", style="orange3")
-        table.add_row("waiting", f"{status_counts.get('waiting', 0)}", style="blue")
-        table.add_row("error", f"{status_counts.get('error', 0)}", style="red")
+        table.add_row("waiting", f"{status_counts.get('waiting', 0)}", style="#1793d0")
+        table.add_row("error", f"{status_counts.get('error', 0)}", style="#ff073a")
         table.add_row("invalid", f"{status_counts.get('invalid', 0)}", style="magenta1")
         table.add_row("deleted", f"{status_counts.get('deleted', 0)}", style="purple")
 

devtools/conda-envs/alchemiscale-client.yml

@@ -5,13 +5,14 @@ channels:
   - openeye
 dependencies:
   - pip
-  - python =3.9
+  - python =3.10
 
   # alchemiscale dependencies
-  - gufe=0.7.3
-  - openfe=0.7.4
+  - gufe=0.9.0
+  - openfe=0.10.1
   - requests
   - click
+  - httpx
 
   ## user client printing
   - rich
@@ -28,5 +29,5 @@ dependencies:
   - pip:
     - nest_asyncio
     - async_lru
-    - git+https://github.com/openforcefield/[email protected].2
+    - git+https://github.com/openforcefield/[email protected].3
     - git+https://github.com/choderalab/perses.git@protocol-neqcyc

devtools/conda-envs/alchemiscale-compute.yml

@@ -4,12 +4,12 @@ channels:
   - openeye
 dependencies:
   - pip
-  - python =3.9
+  - python =3.10
   - cudatoolkit <=11.7  # many actual compute resources are not yet compatible with cudatoolkit >=11.8
 
   # alchemiscale dependencies
-  - gufe=0.7.3
-  - openfe=0.7.4
+  - gufe=0.9.0
+  - openfe=0.10.1
   - requests
   - click
   - httpx
@@ -24,5 +24,5 @@ dependencies:
   - pymbar >=3.0.6,<4
 
   - pip:
-    - git+https://github.com/openforcefield/[email protected].2
+    - git+https://github.com/openforcefield/[email protected].3
     - git+https://github.com/choderalab/perses.git@protocol-neqcyc

devtools/conda-envs/alchemiscale-server.yml

@@ -5,11 +5,11 @@ channels:
   - openeye
 dependencies:
   - pip
-  - python =3.9
+  - python =3.10
 
   # alchemiscale dependencies
-  - gufe=0.7.3
-  - openfe=0.7.4
+  - gufe=0.9.0
+  - openfe=0.10.1
   - requests
   - click
 
@@ -42,5 +42,5 @@ dependencies:
   - pymbar >=3.0.6,<4
 
   - pip:
-    - git+https://github.com/openforcefield/[email protected].2
+    - git+https://github.com/openforcefield/[email protected].3
     - git+https://github.com/choderalab/perses.git@protocol-neqcyc

devtools/conda-envs/docs.yml

@@ -5,10 +5,9 @@ channels:
   - openeye
 dependencies:
   - pip
-  - python =3.9
 
   # gufe dependencies
-  - numpy<1.24  # https://github.com/numba/numba/issues/8615#issuecomment-1360792615
+  - numpy
   - networkx
   - rdkit
   - pydantic

devtools/conda-envs/test.yml

@@ -5,7 +5,6 @@ channels:
   - openeye
 dependencies:
   - pip
-  - python =3.9
 
   # gufe dependencies
   - numpy<1.24  # https://github.com/numba/numba/issues/8615#issuecomment-1360792615