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Initial NAMD Integration #4

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ljwoods2 opened this issue Aug 31, 2024 · 2 comments
Open

Initial NAMD Integration #4

ljwoods2 opened this issue Aug 31, 2024 · 2 comments

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@ljwoods2
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ljwoods2 commented Aug 31, 2024

After IMDSessionInfo is implemented in NAMD it will be ready for initial integration testing with the client.

Add:

  • namd_integration.yaml in .github/workflows
  • imdclient/tests/test_namd.py
  • Any input files/topologies/reference trajectories necessary for testing to imdclient/data & imdclient/tests/datafiles.py

Use:

  • Base class for integration tests (feel free to modify): imdclient/tests/base.py

Reference:

  • lammps_integration.yaml
  • imdclient/tests/test_lammps.py
@orbeckst
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The NAMD GH runner fails (eg https://github.com/Becksteinlab/imdclient/actions/runs/12060391359/job/33630726079?pr=38 ) because the NAMD dev repo has been made private.

@orbeckst
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I think we should remove the NAMD workflow for the time being. Perhaps we can figure out a way to run it with docker container...

orbeckst added a commit that referenced this issue Nov 28, 2024
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