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Set minimum for openmmforcefields version in conda envs to 0.12.0 #193

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merged 4 commits into from
Oct 20, 2023
Merged

Set minimum for openmmforcefields version in conda envs to 0.12.0 #193

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a027724
Set minimum for openmmforcefields version in conda envs to 0.12.0
dotsdl Oct 19, 2023
a8099f9
Switching to Python 3.10 for deployment envs
dotsdl Oct 19, 2023
ecbed39
Removed Python 3.11 from CI
dotsdl Oct 19, 2023
36efbda
Revert; we don't require this check, and I'd like to keep it active
dotsdl Oct 20, 2023
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3 changes: 2 additions & 1 deletion devtools/conda-envs/alchemiscale-client.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -5,11 +5,12 @@ channels:
- openeye
dependencies:
- pip
- python =3.11
- python =3.10

# alchemiscale dependencies
- gufe=0.9.4
- openfe=0.13.0
- openmmforcefields>=0.12.0
- requests
- click
- httpx
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3 changes: 2 additions & 1 deletion devtools/conda-envs/alchemiscale-compute.yml
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Expand Up @@ -4,12 +4,13 @@ channels:
- openeye
dependencies:
- pip
- python =3.11
- python =3.10
- cudatoolkit <=11.7 # many actual compute resources are not yet compatible with cudatoolkit >=11.8

# alchemiscale dependencies
- gufe=0.9.4
- openfe=0.13.0
- openmmforcefields>=0.12.0
- requests
- click
- httpx
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3 changes: 2 additions & 1 deletion devtools/conda-envs/alchemiscale-server.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -5,11 +5,12 @@ channels:
- openeye
dependencies:
- pip
- python =3.11
- python =3.10

# alchemiscale dependencies
- gufe=0.9.4
- openfe=0.13.0
- openmmforcefields>=0.12.0
- requests
- click
- pydantic<2.0
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2 changes: 1 addition & 1 deletion devtools/conda-envs/test.yml
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Expand Up @@ -55,7 +55,7 @@ dependencies:
# needed for openfe-benchmark tests
- lomap2>=2.1.0
- openmmtools
- openmmforcefields
- openmmforcefields>=0.12.0

- pip:
- async_lru
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