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TST: Update regression tests settings, reference data
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mattwthompson committed Oct 7, 2024
1 parent bdd2177 commit 12c8a94
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6 changes: 3 additions & 3 deletions .github/workflows/ci.yaml
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Expand Up @@ -98,10 +98,10 @@ jobs:
python -m pytest $COV openff/interchange/ -r fExs -n logical --durations=10
- name: Run small molecule regression tests
if: ${{ matrix.python-version == '3.10' && matrix.openeye == true && matrix.openmm == true }}
if: ${{ matrix.openeye == true && matrix.openmm == true }}
run: |
micromamba install deepdiff rich click -c conda-forge
python -m pip install git+https://github.com/openforcefield/interchange-regression-testing.git
micromamba install "deepdiff =5" rich click -c conda-forge
python -m pip install git+https://github.com/openforcefield/interchange-regression-testing.git@fa07b62824c39af591142b402bd68103f4043f8b
create_openmm_systems \
--input "regression_tests/small-molecule/input-topologies.json" \
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306 changes: 153 additions & 153 deletions regression_tests/small-molecule/omm-systems-toolkit-0.10.6/0.xml

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384 changes: 192 additions & 192 deletions regression_tests/small-molecule/omm-systems-toolkit-0.10.6/1.xml

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278 changes: 139 additions & 139 deletions regression_tests/small-molecule/omm-systems-toolkit-0.10.6/2.xml

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262 changes: 131 additions & 131 deletions regression_tests/small-molecule/omm-systems-toolkit-0.10.6/3.xml

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306 changes: 153 additions & 153 deletions regression_tests/small-molecule/omm-systems-toolkit-0.10.6/4.xml

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232 changes: 116 additions & 116 deletions regression_tests/small-molecule/omm-systems-toolkit-0.10.6/5.xml

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366 changes: 183 additions & 183 deletions regression_tests/small-molecule/omm-systems-toolkit-0.10.6/6.xml

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244 changes: 122 additions & 122 deletions regression_tests/small-molecule/omm-systems-toolkit-0.10.6/7.xml

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260 changes: 130 additions & 130 deletions regression_tests/small-molecule/omm-systems-toolkit-0.10.6/8.xml

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208 changes: 104 additions & 104 deletions regression_tests/small-molecule/omm-systems-toolkit-0.10.6/9.xml

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4 changes: 2 additions & 2 deletions regression_tests/toolkit-to-interchange.json
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Expand Up @@ -24,7 +24,7 @@
"type": "value-changed",
"openmm_path": "openmmVersion",
"deepdiff_path": null,
"old_value": 7.7,
"new_value": 8.0
"old_value": "8.1.2",
"new_value": "8.1.2"
}
]

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