From d4cb606404cc651c9042f532a771875d8fc8c2c5 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 29 May 2026 16:56:56 -0500 Subject: [PATCH 1/6] Add AmberTools for water model tests --- .pre-commit-config.yaml | 2 +- devtools/conda-envs/test_env.yaml | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 3eb4f62..bb36538 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -8,7 +8,7 @@ repos: - id: trailing-whitespace - id: debug-statements - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.15.14 + rev: v0.15.15 hooks: - id: ruff - id: ruff-format diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index d315d48..7e85b83 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -5,6 +5,7 @@ dependencies: - python - pip - openff-toolkit >=0.17.0 + - ambertools >=22 - openff-interchange >=0.3.17 - pytest - pytest-cov From f8fbc6431125b2b1efbbc4416cc89aa62a70a3ea Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 2 Jun 2026 10:09:39 -0500 Subject: [PATCH 2/6] Pipefail --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index d7dbc99..5d11c03 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -12,7 +12,7 @@ on: defaults: run: - shell: bash -l {0} + shell: bash -leo pipefail {0} jobs: test: From 12623dfc85813c19c3eddbc8b43746734c37a35a Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 2 Jun 2026 10:09:44 -0500 Subject: [PATCH 3/6] Revert "Add AmberTools for water model tests" This reverts commit d4cb606404cc651c9042f532a771875d8fc8c2c5. --- .pre-commit-config.yaml | 2 +- devtools/conda-envs/test_env.yaml | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index bb36538..3eb4f62 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -8,7 +8,7 @@ repos: - id: trailing-whitespace - id: debug-statements - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.15.15 + rev: v0.15.14 hooks: - id: ruff - id: ruff-format diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index 7e85b83..d315d48 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -5,7 +5,6 @@ dependencies: - python - pip - openff-toolkit >=0.17.0 - - ambertools >=22 - openff-interchange >=0.3.17 - pytest - pytest-cov From 53171b7277c56fc11e7a7f111a7fd4c89c80ae1c Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 2 Jun 2026 10:25:22 -0500 Subject: [PATCH 4/6] Reapply "Add AmberTools for water model tests" This reverts commit 12623dfc85813c19c3eddbc8b43746734c37a35a. --- .pre-commit-config.yaml | 2 +- devtools/conda-envs/test_env.yaml | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 3eb4f62..bb36538 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -8,7 +8,7 @@ repos: - id: trailing-whitespace - id: debug-statements - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.15.14 + rev: v0.15.15 hooks: - id: ruff - id: ruff-format diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index d315d48..7e85b83 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -5,6 +5,7 @@ dependencies: - python - pip - openff-toolkit >=0.17.0 + - ambertools >=22 - openff-interchange >=0.3.17 - pytest - pytest-cov From 262a5a0f25b0532de934b256cd954e95ded4b0bd Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 2 Jun 2026 10:29:46 -0500 Subject: [PATCH 5/6] Set default shell options in both workflows --- .github/workflows/CI.yml | 2 +- .github/workflows/canary.yaml | 4 ++++ 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 5d11c03..5fc0e73 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -12,7 +12,7 @@ on: defaults: run: - shell: bash -leo pipefail {0} + shell: bash -uleo pipefail {0} jobs: test: diff --git a/.github/workflows/canary.yaml b/.github/workflows/canary.yaml index 94a3bd0..0bf2c27 100644 --- a/.github/workflows/canary.yaml +++ b/.github/workflows/canary.yaml @@ -8,6 +8,10 @@ on: branches: - "main" +defaults: + run: + shell: bash -uleo pipefail {0} + jobs: test: name: Canary tests on ${{ matrix.cfg.os }}, Python ${{ matrix.python-version }} From 8431083273e5d796e700a46abbc2a3bcdc9d0e56 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 2 Jun 2026 10:44:24 -0500 Subject: [PATCH 6/6] No `-u` --- .github/workflows/CI.yml | 2 +- .github/workflows/canary.yaml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 5fc0e73..5d11c03 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -12,7 +12,7 @@ on: defaults: run: - shell: bash -uleo pipefail {0} + shell: bash -leo pipefail {0} jobs: test: diff --git a/.github/workflows/canary.yaml b/.github/workflows/canary.yaml index 0bf2c27..96a56a0 100644 --- a/.github/workflows/canary.yaml +++ b/.github/workflows/canary.yaml @@ -10,7 +10,7 @@ on: defaults: run: - shell: bash -uleo pipefail {0} + shell: bash -leo pipefail {0} jobs: test: