diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index e558184..0295488 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -21,21 +21,20 @@ jobs: strategy: matrix: CONDA_PY: - - "3.8" - - "3.9" + - "3.12" + - "3.11" - "3.10" - #- "3.11" steps: - uses: actions/checkout@v2 - uses: actions/setup-python@v2 - - uses: conda-incubator/setup-miniconda@v2 + - uses: conda-incubator/setup-miniconda@v3 with: auto-update-conda: true python-version: ${{ matrix.CONDA_PY }} environment-file: binder/environment.yml activate-environment: ops-tutorial - miniforge-variant: Mambaforge + miniforge-version: latest - name: "Install testing tools" run: python -m pip install pytest nbval - name: "Conda info" @@ -60,21 +59,20 @@ jobs: strategy: matrix: CONDA_PY: - - "3.8" - - "3.9" + - "3.12" + - "3.11" - "3.10" - #- "3.11" steps: - uses: actions/checkout@v2 - uses: actions/setup-python@v2 - - uses: conda-incubator/setup-miniconda@v2 + - uses: conda-incubator/setup-miniconda@v3 with: auto-update-conda: true python-version: ${{ matrix.CONDA_PY }} environment-file: binder/environment.yml activate-environment: ops-tutorial - miniforge-variant: Mambaforge + miniforge-version: latest - name: "Install testing tools" run: python -m pip install pytest nbval - name: "Conda info" @@ -85,7 +83,7 @@ jobs: run: source devtools/patch-all - name: "Run tests" run: | - pytest --nbval-lax 5_custom_shooting_setup.ipynb + pytest -v --durations=0 --nbval-lax 5_custom_shooting_setup.ipynb source devtools/run5.sh pytest --nbval-lax \ 6_custom_shooting_analysis.ipynb \ diff --git a/4_mstis_sampling_tutorial.ipynb b/4_mstis_sampling_tutorial.ipynb index f3843d5..5d2f91e 100644 --- a/4_mstis_sampling_tutorial.ipynb +++ b/4_mstis_sampling_tutorial.ipynb @@ -224,6 +224,8 @@ " filename = \"./inputs/mstis_bootstrap_py3.nc\"\n", "elif (3, 8) <= sys.version_info < (3, 11):\n", " filename = \"./inputs/mstis_bootstrap_py38.nc\"\n", + "elif (3, 11) <= sys.version_info:\n", + " filename = \"./inputs/mstis_bootstrap_py311.nc\"\n", "else:\n", " raise RuntimeError(\n", " \"Uh oh! Looks like we don't have an input file for your Python version: \"\n", @@ -613,7 +615,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.9.13" + "version": "3.11.8" }, "toc": { "base_numbering": 1, diff --git a/5_custom_shooting_setup.ipynb b/5_custom_shooting_setup.ipynb index 28eeb99..f3b22bd 100644 --- a/5_custom_shooting_setup.ipynb +++ b/5_custom_shooting_setup.ipynb @@ -52,8 +52,12 @@ "import sys\n", "if sys.version_info < (3, 8):\n", " f_version = \"\"\n", + "elif sys.version_info < (3, 11):\n", + " f_version = \"_38\"\n", + "elif sys.version_info < (3, 12):\n", + " f_version = \"_311\"\n", "else:\n", - " f_version = \"_38\"" + " f_version = \"_312\"" ] }, { @@ -425,7 +429,7 @@ ], "metadata": { "kernelspec": { - "display_name": "Python 3", + "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, @@ -439,7 +443,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.7.10" + "version": "3.12.8" }, "toc": { "base_numbering": 1, diff --git a/7_parallel_tis_setup.ipynb b/7_parallel_tis_setup.ipynb index 34d1977..701ca34 100644 --- a/7_parallel_tis_setup.ipynb +++ b/7_parallel_tis_setup.ipynb @@ -37,8 +37,10 @@ "import sys\n", "if sys.version_info < (3, 8):\n", " f_version = \"\"\n", + "elif sys.version_info < (3, 11):\n", + " f_version = \"_38\"\n", "else:\n", - " f_version = \"_38\"" + " f_version = \"_311\"" ] }, { @@ -333,7 +335,7 @@ ], "metadata": { "kernelspec": { - "display_name": "Python 3", + "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, @@ -347,7 +349,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.7.10" + "version": "3.11.8" } }, "nbformat": 4, diff --git a/binder/environment.yml b/binder/environment.yml index aa11306..9f94fc8 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -12,6 +12,5 @@ dependencies: - openpathsampling-cli - openmmtools - jupyterlab - - ipywidgets <8 - - numpy <1.24 + #- ipywidgets <8 prefix: /Users/dwhs/miniconda3/envs/ops-tutorial diff --git a/inputs/2_state_toy_311.nc b/inputs/2_state_toy_311.nc new file mode 100644 index 0000000..8f485e4 Binary files /dev/null and b/inputs/2_state_toy_311.nc differ diff --git a/inputs/2_state_toy_312.nc b/inputs/2_state_toy_312.nc new file mode 100644 index 0000000..4f09363 Binary files /dev/null and b/inputs/2_state_toy_312.nc differ diff --git a/inputs/mstis_bootstrap_py311.nc b/inputs/mstis_bootstrap_py311.nc new file mode 100644 index 0000000..0e54f16 Binary files /dev/null and b/inputs/mstis_bootstrap_py311.nc differ