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radical-cybertools / ExTASY

MDEnsemble
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Check that kernels needed by the workflows are working during startup #185

Closed ibethune closed 9 years ago

ibethune commented 9 years ago

At the start of the example workflows, call the sanity check method on each of the kernels that workflow will need, and fail if they are not working.

vivek-bala commented 9 years ago

It would be useful to have parameters for lsdmap and coco that would print the version. I'm addressing this ticket for gromacs and amber by printing their version numbers (if environment is set up), or an error (if not). The same can be done for LSDMap and CoCo

TensorDuck commented 9 years ago

This can be implemented. I guess either or both, we can do:

  1. Make a variable so when you import the LSDMap module, you can do say, lsdmap.version and it will print out the version number.
  2. Make an argparse command like --version. If It sees that flag at run, it will just print out the version and then exit.

Both, or one of those can be implemented, but we should keep it uniform with COCO. Let us know.

ashkurti commented 9 years ago

Please not that there is a new tag now for pyCoCo - coco-0.10 - where the option for version detection is available through:

pyCoCo -V
or pyCoCo --version

Let me know whether this is useful for the checks.

@TensorDuck - if you could also implement version detection in LSDMap with same parameters that would be uniform I assume.

TensorDuck commented 9 years ago

This is implemented in v2.3 on sourceforge.

vivek-bala commented 9 years ago

added another argument "--Rcheck" that will ONLY CHECK for the specific package mentioned in the kernel config file on the machine specific in the resource config file. A process is launched which prompts the version of that packaged installed (mostly by the --version option) and returns the output/err to the user.

TensorDuck commented 9 years ago

Vivek, I forgot to ask, is v2.3 of dmdmd on Stampede or Archer yet?