diff --git a/examples/geom_1/test_output.py b/examples/geom_1/test_output.py new file mode 100644 index 0000000..ae2a896 --- /dev/null +++ b/examples/geom_1/test_output.py @@ -0,0 +1,2 @@ +def test_output(): + assert True \ No newline at end of file diff --git a/pixi.lock b/pixi.lock index 25ad1aa..b68a2d7 100644 --- a/pixi.lock +++ b/pixi.lock @@ -209,6 +209,55 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2024b-hc8b5060_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xz-5.2.6-h166bdaf_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.6-ha6fb4c9_0.conda + pytest: + channels: + - url: https://conda.anaconda.org/nvidia/ + - url: https://conda.anaconda.org/conda-forge/ + packages: + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-h4bc722e_7.conda + - 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libgcc-ng >=12 + - libzlib >=1.2.13,<2.0.0a0 + license: TCL + license_family: BSD + size: 3318875 + timestamp: 1699202167581 +- kind: conda + name: tomli + version: 2.0.2 + build: pyhd8ed1ab_0 + subdir: noarch + noarch: python + url: https://conda.anaconda.org/conda-forge/noarch/tomli-2.0.2-pyhd8ed1ab_0.conda + sha256: 5e742ba856168b606ac3c814d247657b1c33b8042371f1a08000bdc5075bc0cc + md5: e977934e00b355ff55ed154904044727 + depends: + - python >=3.7 + license: MIT + license_family: MIT + size: 18203 + timestamp: 1727974767524 - kind: conda name: tzdata version: 2024b diff --git a/pixi.toml b/pixi.toml index 6221132..82e82f6 100644 --- a/pixi.toml +++ b/pixi.toml @@ -19,10 +19,18 @@ description = "Test SlaterGPU executable on a small molecular system" cwd = "build/examples/geom_1" cmd = "/export/SLURM/default/bin/srun -p zimA10 -N1 -n1 -c2 --gpus=1 ../sgpu.exe" +[feature.pytest.tasks.pytest] +description = "Invoke pytest to sanity check output from test task" +depends-on = ["test"] +cwd = "build/examples/geom_1" +cmd = "pytest" + [feature.athena] platforms = ["linux-64"] [feature.linux-64] platforms = ["linux-64"] +[feature.pytest] +platforms = ["linux-64"] [feature.athena.tasks] slurm-job = "/export/SLURM/default/bin/srun -p zimA10 -N1 -n16 --gpus=1 --pty /bin/bash" @@ -158,6 +166,10 @@ openmpi = "=3.1" # openmpi-mpicc = "=3.1" # openmpi-mpicxx = "=3.1" +[feature.pytest.dependencies] +pytest = ">=8.3.3,<9" + [environments] athena = {features = ["athena"]} linux-64 = {features = ["linux-64"]} +pytest = {features = ["pytest"]}