From 85fdca677ee59c65194eb2742e682835ac98c7e7 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 12 Nov 2024 12:23:47 +0000 Subject: [PATCH 1/7] fixing the conda cron --- .github/workflows/conda_cron.yaml | 21 +++++++++++---------- 1 file changed, 11 insertions(+), 10 deletions(-) diff --git a/.github/workflows/conda_cron.yaml b/.github/workflows/conda_cron.yaml index c958c4e3..02855891 100644 --- a/.github/workflows/conda_cron.yaml +++ b/.github/workflows/conda_cron.yaml @@ -5,6 +5,9 @@ on: schedule: # At 07:00 UTC every day - cron: "0 7 * * *" + pull_request: + branches: + - main concurrency: group: "${{ github.workflow }}-${{ github.ref }}" @@ -21,13 +24,11 @@ jobs: strategy: fail-fast: false matrix: - # Note: pinned to macos-12 - # see https://github.com/OpenFreeEnergy/openfe/issues/842 - os: ['ubuntu-latest', 'macos-12'] + os: ['ubuntu-latest', 'macos-13', 'macos-14'] python-version: - - "3.9" - "3.10" - "3.11" + - "3.12" steps: - name: setup micromamba @@ -57,9 +58,9 @@ jobs: - uses: actions/checkout@v4 - - name: raise-or-close-issue - env: - CI_OUTCOME: ${{ steps.run-tests.outcome }} - TITLE: "[CI] CONDA CRON FAILURE ${{ matrix.os }} python ${{ matrix.python-version }}" - GITHUB_TOKEN: ${{ github.token }} - run: python devtools/raise-or-close-issue.py + # - name: raise-or-close-issue + # env: + # CI_OUTCOME: ${{ steps.run-tests.outcome }} + # TITLE: "[CI] CONDA CRON FAILURE ${{ matrix.os }} python ${{ matrix.python-version }}" + # GITHUB_TOKEN: ${{ github.token }} + # run: python devtools/raise-or-close-issue.py From 09ccfdc440305cf1e400960afe76f4b64aace55d Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 12 Nov 2024 12:35:00 +0000 Subject: [PATCH 2/7] Clean up --- .github/workflows/conda_cron.yaml | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/.github/workflows/conda_cron.yaml b/.github/workflows/conda_cron.yaml index 02855891..2ac3ceb1 100644 --- a/.github/workflows/conda_cron.yaml +++ b/.github/workflows/conda_cron.yaml @@ -24,6 +24,7 @@ jobs: strategy: fail-fast: false matrix: + # Cover both x86_64 (macos-13) and osx-arm64 (macos-14) os: ['ubuntu-latest', 'macos-13', 'macos-14'] python-version: - "3.10" @@ -58,9 +59,9 @@ jobs: - uses: actions/checkout@v4 - # - name: raise-or-close-issue - # env: - # CI_OUTCOME: ${{ steps.run-tests.outcome }} - # TITLE: "[CI] CONDA CRON FAILURE ${{ matrix.os }} python ${{ matrix.python-version }}" - # GITHUB_TOKEN: ${{ github.token }} - # run: python devtools/raise-or-close-issue.py + - name: raise-or-close-issue + env: + CI_OUTCOME: ${{ steps.run-tests.outcome }} + TITLE: "[CI] CONDA CRON FAILURE ${{ matrix.os }} python ${{ matrix.python-version }}" + GITHUB_TOKEN: ${{ github.token }} + run: python devtools/raise-or-close-issue.py From 0f580007989bd8510594fe8beff98c5ba0ef076d Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 12 Nov 2024 13:05:03 +0000 Subject: [PATCH 3/7] try to make it go red again --- .github/workflows/conda_cron.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/conda_cron.yaml b/.github/workflows/conda_cron.yaml index 2ac3ceb1..501a6a5d 100644 --- a/.github/workflows/conda_cron.yaml +++ b/.github/workflows/conda_cron.yaml @@ -60,6 +60,7 @@ jobs: - uses: actions/checkout@v4 - name: raise-or-close-issue + if: steps.run-tests.outcome == 'failure' env: CI_OUTCOME: ${{ steps.run-tests.outcome }} TITLE: "[CI] CONDA CRON FAILURE ${{ matrix.os }} python ${{ matrix.python-version }}" From 682c697d3a9544886b785fbefdc09f84247ba0bd Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 12 Nov 2024 13:07:59 +0000 Subject: [PATCH 4/7] try going red --- .github/workflows/conda_cron.yaml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/conda_cron.yaml b/.github/workflows/conda_cron.yaml index 501a6a5d..f35db1bc 100644 --- a/.github/workflows/conda_cron.yaml +++ b/.github/workflows/conda_cron.yaml @@ -54,13 +54,12 @@ jobs: - id: run-tests name: run tests - continue-on-error: true run: pytest -n auto --pyargs gufe - uses: actions/checkout@v4 - name: raise-or-close-issue - if: steps.run-tests.outcome == 'failure' + if: ${{ always() }} env: CI_OUTCOME: ${{ steps.run-tests.outcome }} TITLE: "[CI] CONDA CRON FAILURE ${{ matrix.os }} python ${{ matrix.python-version }}" From d84ed969795a87e94edaaceb4657bc6500ed1f92 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 12 Nov 2024 13:13:22 +0000 Subject: [PATCH 5/7] always the checkout too --- .github/workflows/conda_cron.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/conda_cron.yaml b/.github/workflows/conda_cron.yaml index f35db1bc..5c8a9a11 100644 --- a/.github/workflows/conda_cron.yaml +++ b/.github/workflows/conda_cron.yaml @@ -57,6 +57,7 @@ jobs: run: pytest -n auto --pyargs gufe - uses: actions/checkout@v4 + if: ${{ always() }} - name: raise-or-close-issue if: ${{ always() }} From fb715a921591663ccbd006b3474f9d9959e99b30 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 12 Nov 2024 13:14:15 +0000 Subject: [PATCH 6/7] remove macos-13 due to antechamber issues --- .github/workflows/conda_cron.yaml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/conda_cron.yaml b/.github/workflows/conda_cron.yaml index 5c8a9a11..33d3a954 100644 --- a/.github/workflows/conda_cron.yaml +++ b/.github/workflows/conda_cron.yaml @@ -24,8 +24,7 @@ jobs: strategy: fail-fast: false matrix: - # Cover both x86_64 (macos-13) and osx-arm64 (macos-14) - os: ['ubuntu-latest', 'macos-13', 'macos-14'] + os: ['ubuntu-latest', 'macos-14'] python-version: - "3.10" - "3.11" From 2cdd5f9183adc717b173a80cd32aea01ff24ed1e Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Thu, 14 Nov 2024 14:51:11 +0000 Subject: [PATCH 7/7] Update environment.yml --- environment.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/environment.yml b/environment.yml index b523e555..db5fdcec 100644 --- a/environment.yml +++ b/environment.yml @@ -6,6 +6,7 @@ dependencies: - coverage - networkx - numpy + - openmm <8.2 - openff-toolkit >=0.15.1 - openff-units ==0.2.0 # https://github.com/openforcefield/openff-units/issues/69 - pint <0.22 # https://github.com/openforcefield/openff-units/issues/69