diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 4c1c103c92..a1c6ba3e4b 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -91,6 +91,9 @@ jobs: - name: Install all extras - CI shell: micromamba-shell {0} working-directory: ARC + env: + MAMBA_ALWAYS_YES: "true" + CONDA_ALWAYS_YES: "true" run: make install-ci - name: Set TS-GCN and AutoTST in PYTHONPATH @@ -111,7 +114,7 @@ jobs: run: | echo "Running Unit Tests..." export PYTHONPATH="${{ github.workspace }}/AutoTST:${{ github.workspace }}/KinBot:$PYTHONPATH" - pytest arc/ --cov --cov-report=xml -ra -vv + pytest arc/ --cov --cov-report=xml -ra -vv -n auto - name: Run Functional Tests shell: micromamba-shell {0} @@ -119,7 +122,7 @@ jobs: run: | echo "Running Functional Tests from $(pwd)..." export PYTHONPATH="${{ github.workspace }}/AutoTST:${{ github.workspace }}/KinBot:$PYTHONPATH" - pytest functional/ -ra -vv + pytest functional/ -ra -vv -n auto - name: Upload coverage data uses: codecov/codecov-action@v3 diff --git a/.github/workflows/update-cache.yml b/.github/workflows/update-cache.yml index 84247dbfd0..11a8e03477 100644 --- a/.github/workflows/update-cache.yml +++ b/.github/workflows/update-cache.yml @@ -111,32 +111,4 @@ jobs: ref: v2.0.6 fetch-depth: 1 - # ────────── Conda package cache ────────── - - name: Cache Conda packages - id: cache-conda-pkgs - uses: actions/cache@v4 - with: - path: ~/conda_pkgs_dir - key: ${{ runner.os }}-conda-0-${{ hashFiles('environment.yml') }} - - # ────────── Create / restore env ────────── - - name: Setup ARC Env - uses: conda-incubator/setup-miniconda@v3.2.0 - with: - auto-update-conda: true - environment-file: environment.yml - activate-environment: arc_env - miniconda-version: latest - conda-solver: libmamba - - # ────────── Update env & save to cache ────────── - - name: Update environment - run: conda env update -n arc_env -f environment.yml - - - name: Cache ARC env - if: github.event_name == 'push' - uses: actions/cache@v4 - with: - path: ${{ env.CONDA }}/envs - key: conda-${{ runner.os }}-${{ runner.arch }}-0 - + # ────────── Env caching handled in CI workflow ────────── diff --git a/Makefile b/Makefile index 9e40dd07e7..79bfbbd27b 100644 --- a/Makefile +++ b/Makefile @@ -50,13 +50,13 @@ help: test: test-unittests test-unittests: - pytest arc/ --cov --cov-report=xml -ra -vv + pytest arc/ --cov --cov-report=xml -ra -vv -n auto test-functional: - pytest functional/ -ra -vv + pytest functional/ -ra -vv -n auto test-all: - pytest arc/ functional/ --cov --cov-report=xml -ra -vv + pytest arc/ functional/ --cov --cov-report=xml -ra -vv -n auto install-all: install diff --git a/devtools/install_rmg.sh b/devtools/install_rmg.sh index 036a6449ce..a2e0d421d3 100644 --- a/devtools/install_rmg.sh +++ b/devtools/install_rmg.sh @@ -104,10 +104,10 @@ fi if $COMMAND_PKG env list | awk '{print $1}' | grep -qx "$ENV_NAME"; then echo ">>> Updating existing environment: $ENV_NAME" - $COMMAND_PKG env update -n "$ENV_NAME" -f environment.yml --prune + $COMMAND_PKG env update -n "$ENV_NAME" -f environment.yml --prune --strict-channel-priority else echo ">>> Creating new environment: $ENV_NAME" - $COMMAND_PKG env create -n "$ENV_NAME" -f environment.yml -y + $COMMAND_PKG env create -n "$ENV_NAME" -f environment.yml -y --strict-channel-priority fi ############################################################################### diff --git a/devtools/install_torchani.sh b/devtools/install_torchani.sh index 2ceca9ac5c..d446b3688e 100644 --- a/devtools/install_torchani.sh +++ b/devtools/install_torchani.sh @@ -1,5 +1,5 @@ #!/usr/bin/env bash -set -euo pipefail +set -eo pipefail # Enable tracing of each command, but tee it to a logfile exec 3>&1 4>&2 diff --git a/devtools/tani_environment.yml b/devtools/tani_environment.yml index 68b71b9588..e5b2358321 100644 --- a/devtools/tani_environment.yml +++ b/devtools/tani_environment.yml @@ -4,14 +4,14 @@ channels: - conda-forge - defaults dependencies: - - python - - numpy + - python =3.10.8 + - numpy =1.24 - pandas - ase - - torchani >=2.2.3 - - pytorch - - torchvision - - torchaudio + - torchani =2.2 + - pytorch =1.13.1 + - torchvision =0.14.1 + - torchaudio =0.13.1 - cpuonly - scikit-learn - matplotlib diff --git a/environment.yml b/environment.yml index f9aee73305..5f22a9c40a 100644 --- a/environment.yml +++ b/environment.yml @@ -39,6 +39,7 @@ dependencies: - conda-forge::pytables - conda-forge::pytest - conda-forge::pytest-cov + - conda-forge::pytest-xdist - conda-forge::pyyaml - conda-forge::rdkit >=2025.03 - conda-forge::scipy diff --git a/requirements.txt b/requirements.txt index d9d02fee66..a8e62e5761 100644 --- a/requirements.txt +++ b/requirements.txt @@ -32,6 +32,7 @@ sphinxcontrib-jsmath # For running the unit tests pytest pytest-cov +pytest-xdist coverage # For interactive use