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include gufe main and latest in ci matrix #1036

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Merged
atravitz merged 13 commits into from
Dec 6, 2024
Merged

include gufe main and latest in ci matrix #1036

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e28bd47
include gufe main and latest in ci matrix
atravitz Dec 5, 2024
fbdd62a
fixing syntax
atravitz Dec 5, 2024
b553bfb
specify gufe 1.1.0
atravitz Dec 5, 2024
ecc8cf1
specifying v1.1.0
atravitz Dec 5, 2024
eecbb9d
install gufe from conda-forge if latest
atravitz Dec 5, 2024
b322db0
try force reintalling to get gufe latest
atravitz Dec 5, 2024
f2821f6
switch to use conda-forge gufe in environment yaml
atravitz Dec 5, 2024
b0b3038
back to micromamba v1
atravitz Dec 5, 2024
59feef6
bump micromamba to v2
atravitz Dec 5, 2024
3057bf7
Revert "bump micromamba to v2"
atravitz Dec 5, 2024
039015e
switch one-offs to test against gufe main
atravitz Dec 5, 2024
9bc9cf8
use gufe main
atravitz Dec 6, 2024
cb25ce5
pin to a9b5
atravitz Dec 6, 2024
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19 changes: 16 additions & 3 deletions .github/workflows/ci.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -30,7 +30,7 @@ defaults:
jobs:
tests:
runs-on: ${{ matrix.os }}
name: "💻-${{matrix.os }} 🐍-${{ matrix.python-version }} 🗃️${{ matrix.pydantic-version }} oechem: ${{ matrix.openeye }}"
name: "💻-${{matrix.os }} 🐍-${{ matrix.python-version }} 🗃️${{ matrix.pydantic-version }} oechem-${{ matrix.openeye }} gufe-${{ matrix.gufe-version }}"
strategy:
fail-fast: false
matrix:
Expand All @@ -41,22 +41,34 @@ jobs:
- "3.11"
- "3.12"
openeye: ["no"]
gufe-version: ['a9b5982471eb3644ca8c4423c7001e6309a3f544']
include:
- os: "macos-latest"
python-version: "3.12"
pydantic-version: ">1"
gufe-version: 'a9b5982471eb3644ca8c4423c7001e6309a3f544'
- os: "ubuntu-latest"
python-version: "3.11"
pydantic-version: "<2"
gufe-version: 'a9b5982471eb3644ca8c4423c7001e6309a3f544'
- os: "ubuntu-latest"
python-version: "3.11"
pydantic-version: ">1"
openeye: "yes"
gufe-version: 'a9b5982471eb3644ca8c4423c7001e6309a3f544'
- os: "macos-latest"
python-version: "3.12"
pydantic-version: ">1"
omff-version: ">0.13"
openeye: ["no"]
gufe-version: 'a9b5982471eb3644ca8c4423c7001e6309a3f544'

# temporary test against gufe main while we're pinned to a9b5
- os: "ubuntu-latest"
python-version: "3.11"
pydantic-version: ">1"
openeye: "yes"
gufe-version: 'main'

env:
OE_LICENSE: ${{ github.workspace }}/oe_license.txt
Expand Down Expand Up @@ -96,8 +108,9 @@ jobs:
micromamba install -c openeye openeye-toolkits
python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'oechem license check failed!'"

- name: "Install GUFE from main@HEAD"
run: python -m pip install --no-deps git+https://github.com/OpenFreeEnergy/gufe@main
- name: "Install GUFE at {{ matrix.gufe-version }}"
if: ${{ matrix.gufe-version != 'main' }}
run: python -m pip install --no-deps git+https://github.com/OpenFreeEnergy/gufe@${{ matrix.gufe-version }}

- name: "Install"
run: python -m pip install --no-deps -e .
Expand Down
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