fix CI

molmod · Dec 20, 2024 · f7706a0 · f7706a0
1 parent ae7ad4b
commit f7706a0
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Showing 2 changed files with 28 additions and 76 deletions.
diff --git a/.github/threadpool.yaml b/.github/threadpool.yaml
@@ -1,15 +1,27 @@
 ---
 ModelEvaluation:
-  max_walltime: 1
-  simulation_engine: 'openmm'
+  max_simulation_time: 0.4
   gpu: false
   use_threadpool: true
 ModelTraining:
-  max_walltime: 1
+  max_training_time: 1
   gpu: true
   use_threadpool: true
-ReferenceEvaluation:
-  max_walltime: 1
-  mpi_command: 'mpirun -np {}'
-  use_threadpool: true
+  max_workers: 1
+CP2K:
+  cores_per_worker: 2
+  max_evaluation_time: 0.3
+  launch_command: 'apptainer exec -e --no-init oras://ghcr.io/molmod/cp2k:2024.1 /opt/entry.sh mpirun -bind-to core -np 2 -env OMP_NUM_THREADS 1 cp2k.psmp'
+CP2K_container:
+  cores_per_worker: 2
+  max_evaluation_time: 0.3
+  launch_command: 'apptainer exec -e --no-init oras://ghcr.io/molmod/cp2k:2024.1 /opt/entry.sh mpirun -bind-to core -np 2 -env OMP_NUM_THREADS 1 cp2k.psmp'
+GPAW:
+  cores_per_worker: 2
+  max_evaluation_time: 0.3
+  launch_command: 'apptainer exec -e --no-init oras://ghcr.io/molmod/gpaw:24.1 /opt/entry.sh mpirun -np 2 gpaw python /opt/run_gpaw.py'
+GPAW_container:
+  cores_per_worker: 2
+  max_evaluation_time: 0.3
+  launch_command: 'apptainer exec -e --no-init oras://ghcr.io/molmod/gpaw:24.1 /opt/entry.sh mpirun -np 2 gpaw python /opt/run_gpaw.py'
 ...
diff --git a/.github/workflows/run_pytest.yaml b/.github/workflows/run_pytest.yaml
@@ -9,90 +9,30 @@ jobs:
   test-py310:
     runs-on: ubuntu-latest
     steps:
-      - uses: mamba-org/setup-micromamba@v1
+      - uses: eWaterCycle/setup-apptainer@v2
         with:
-          micromamba-version: '1.5.0-0'
-          environment-name: 'test-env'
-          generate-run-shell: true
-          # constraints on env:
-          # - spglib / cp2k linking error for spglib > 2.0.*
-          # - openmm-torch 1.0 requires cuda
-          # - openmm-torch >1.0 requires python 3.9
-          create-args: >-
-            python=3.10
-            openmm-torch=1.*=*cpu*
-            openmm-plumed
-            py-plumed
-            cp2k=2024.1=*openmpi*
-            spglib=2.0.*
-            pip
-            -c conda-forge
-          init-shell: bash
-          cache-environment: true
-          post-cleanup: 'all'
-      - name: install pip dependencies and execute pytest
-        run: |
-          pip install typeguard==2.13.3
-          pip install cython==0.29.36 matscipy prettytable
-          pip install git+https://github.com/molmod/molmod
-          pip install git+https://github.com/molmod/yaff
-          pip install e3nn==0.4.4
-          pip install numpy ase tqdm pyyaml 'torch-runstats>=0.2.0' 'torch-ema>=0.3.0' mdtraj tables
-          pip install git+https://github.com/acesuit/MACE.git@55f7411
-          pip install git+https://github.com/mir-group/nequip.git@develop --no-deps
-          pip install git+https://github.com/mir-group/allegro --no-deps
-          pip install git+https://github.com/svandenhaute/openmm-ml.git@triclinic
-          pip install pyscf
-          pip install 'psiflow[dev,parsl] @ git+https://github.com/molmod/psiflow.git'
-          cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow
-          cd psiflow
-          which cp2k.psmp
-          export WANDB_API_KEY=${{ secrets.WANDB_API_KEY }}
-          export CP2K_DATA_DIR=$(dirname $(which python))/../share/cp2k/data
-          pytest --skip-gpu --psiflow-config=.github/threadpool.yaml
-        shell: micromamba-shell {0}
-  test-py311:
-    runs-on: ubuntu-latest
-    steps:
+          apptainer-version: 1.3.0
       - uses: mamba-org/setup-micromamba@v1
         with:
-          micromamba-version: '1.5.0-0'
+          micromamba-version: '2.0.5-0'
           environment-name: 'test-env'
           generate-run-shell: true
-          # constraints on env:
-          # - spglib / cp2k linking error for spglib > 2.0.*
-          # - openmm-torch 1.0 requires cuda
-          # - openmm-torch >1.0 requires python 3.9
           create-args: >-
-            python=3.11
-            openmm-torch=1.*=*cpu*
-            openmm-plumed
-            py-plumed
-            cp2k=2024.1=*openmpi*
-            spglib=2.0.*
+            python=3.10
+            ndcctools==7.11.1
             pip
             -c conda-forge
           init-shell: bash
           cache-environment: true
           post-cleanup: 'all'
       - name: install pip dependencies and execute pytest
         run: |
-          pip install typeguard==2.13.3
-          pip install cython==0.29.36 matscipy prettytable
-          pip install git+https://github.com/molmod/molmod
-          pip install git+https://github.com/molmod/yaff
-          pip install e3nn==0.4.4
-          pip install numpy ase tqdm pyyaml 'torch-runstats>=0.2.0' 'torch-ema>=0.3.0' mdtraj tables
-          pip install git+https://github.com/acesuit/MACE.git@55f7411
-          pip install git+https://github.com/mir-group/nequip.git@develop --no-deps
-          pip install git+https://github.com/mir-group/allegro --no-deps
-          pip install git+https://github.com/svandenhaute/openmm-ml.git@triclinic
-          pip install pyscf
-          pip install 'psiflow[dev,parsl] @ git+https://github.com/molmod/psiflow.git'
+          pip install pyfftw colorcet wandb pandas plotly plumed 'numpy<2.0.0'
+          pip install --no-cache-dir git+https://github.com/i-pi/[email protected]
+          pip install git+https://github.com/acesuit/[email protected]
+          pip install 'psiflow @ git+https://github.com/molmod/psiflow.git'
           cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow
           cd psiflow
-          which cp2k.psmp
           export WANDB_API_KEY=${{ secrets.WANDB_API_KEY }}
-          export CP2K_DATA_DIR=$(dirname $(which python))/../share/cp2k/data
           pytest --skip-gpu --psiflow-config=.github/threadpool.yaml
         shell: micromamba-shell {0}