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Update examples to match latest changes
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Also:
- Add congif options for scripts
- Clean-up helper files
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pabloferz committed May 3, 2022
1 parent 08cb72f commit a2cf0a7
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16 changes: 16 additions & 0 deletions .github/workflows/docker-ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -69,6 +69,22 @@ jobs:
docker load --input /tmp/pysages.tar
docker run -t pysages bash -c "cd PySAGES/examples/openmm/abf/ && python3 ./alanine-dipeptide_openmm.py"
meta:
runs-on: ubuntu-latest
needs: build
steps:
- name: Set up Docker Buildx
uses: docker/setup-buildx-action@v1
- name: Download artifact
uses: actions/download-artifact@v2
with:
name: pysages
path: /tmp
- name: Load and run test
run: |
docker load --input /tmp/pysages.tar
docker run -v/tmp:/tmp -t pysages bash -c "cd PySAGES/examples/hoomd-blue/meta/ && python3 butane.py --use-grids=1 --time-steps=5000"
harmonic-bias-hoomd:
runs-on: ubuntu-latest
needs: build
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52 changes: 0 additions & 52 deletions examples/hoomd-blue/meta/analysis.py

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