mirror of
https://github.com/OpenFreeEnergy/openfe.git
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34988bf51f
* install espaloma on long tests * espaloma != espaloma_charge * rename HAS_ESPALOMA to HAS_ESPALOMA_CHARGE To disambiguate between esaplaoma and espaloma charge, we need to track HAS_ESPALOMA separately from HAS_ESPALOMA_CHARGE * skip test if espaloma is not installed * fix HAS_ESPALOMA import * see if installing espaloma gives us any issue * import HAS_ESPALOMA * only install espaloma when python != 3.13 * fix syntax * Update openfe/tests/protocols/openmm_md/test_plain_md_protocol.py Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com> --------- Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com> Co-authored-by: Alyssa Travitz <31974495+atravitz@users.noreply.github.com>
117 lines
3.2 KiB
YAML
117 lines
3.2 KiB
YAML
name: CPU Long Tests (manual dispatch)
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on:
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workflow_dispatch:
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jobs:
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start-aws-runner:
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runs-on: ubuntu-latest
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permissions:
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id-token: write
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contents: read
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outputs:
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mapping: ${{ steps.aws-start.outputs.mapping }}
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steps:
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- name: Configure AWS credentials
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uses: aws-actions/configure-aws-credentials@v4
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with:
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role-to-assume: arn:aws:iam::010438489691:role/GHARunnerAWS
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aws-region: us-east-2
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- name: Create cloud runner
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id: aws-start
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uses: omsf/start-aws-gha-runner@v1.0.0
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with:
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aws_image_id: ami-0b7f661c228e6a4bb
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aws_instance_type: c7i.xlarge
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aws_home_dir: /home/ubuntu
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aws_root_device_size: 125
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env:
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GH_PAT: ${{ secrets.GH_PAT }}
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self-hosted-test:
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runs-on: self-hosted
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timeout-minutes: 720 # 12 hours
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defaults:
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run:
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shell: bash -leo pipefail {0}
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env:
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OE_LICENSE: ${{ github.workspace }}/oe_license.txt
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needs:
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- start-aws-runner
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steps:
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- uses: actions/checkout@v4
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- name: Print disk usage
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run: "df -h"
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- name: Print Docker details
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run: "docker version || true"
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- name: "Setup Micromamba"
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uses: mamba-org/setup-micromamba@v2
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with:
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environment-file: environment.yml
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environment-name: openfe_env
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condarc: |
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channels:
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- conda-forge
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- openeye
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create-args: >-
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espaloma_charge==0.0.8
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espaloma==0.4.0
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openeye-toolkits
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- name: "Check if OpenMM can get a GPU"
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run: python -m openmm.testInstallation
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- name: "Install"
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run: python -m pip install --no-deps -e .
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- name: "Test imports"
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run: |
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# if we add more to this, consider changing to for + env vars
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python -Ic "import openfe; print(openfe.__version__)"
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- name: "Environment Information"
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run: |
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micromamba info
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micromamba list
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pip list
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- name: Test OE License & Write License to File
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env:
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OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }}
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run: |
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echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}
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python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'OpenEye license checks failed!'"
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- name: "Run tests"
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env:
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OFE_SLOW_TESTS: "true"
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DUECREDIT_ENABLE: 'yes'
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OFE_INTEGRATION_TESTS: FALSE
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run: |
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pytest -n logical -vv --durations=10 openfecli/tests/ openfe/tests/
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stop-aws-runner:
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runs-on: ubuntu-latest
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permissions:
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id-token: write
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contents: read
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needs:
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- start-aws-runner
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- self-hosted-test
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if: ${{ always() }}
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steps:
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- name: Configure AWS credentials
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uses: aws-actions/configure-aws-credentials@v4
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with:
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role-to-assume: arn:aws:iam::010438489691:role/GHARunnerAWS
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aws-region: us-east-2
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- name: Stop instances
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uses: omsf/stop-aws-gha-runner@v1.0.0
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with:
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instance_mapping: ${{ needs.start-aws-runner.outputs.mapping }}
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env:
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GH_PAT: ${{ secrets.GH_PAT }}
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