elementary workflow test

[vdikan]

A first (raw, dirty, ugly) test of workflow for Siesta that works. One executable submits a series of calculations with distorted Si-structure under one workfunction. Providing this function's pk to a command: verdi work tree <pk> one can see them all connected. Something like this:

              /-create_structure [190]
              |
              |--Float [192]
              |
              |--rescale [193]
              |
              |--SiestaCalculation [198]
              |
              |--Float [199]
              |
              |--rescale [200]
              |
              |--SiestaCalculation [205]
              |
              |--Float [206]
 -- run_wf [189]
              |--rescale [207]
              |
              |--SiestaCalculation [212]
              |
              |--Float [213]
              |
              |--rescale [214]
              |
              |--SiestaCalculation [219]
              |
              |--Float [220]
              |
              |--rescale [221]
              |
               \-SiestaCalculation [226]

[albgar]

Hi Vladimir,

A good first step. Thank you.

I will eventually put it in a subdirectory “workfunction”, since it is not strictly a workchain. Maybe we can have:

workflows workfunction simple ... workchain ...

Alberto

On 8 Jun 2017, at 18:25, Vladimir Dikan notifications@github.com wrote:

A first (raw, dirty, ugly) test of workflow for Siesta that works. One executable submits a series of calculations with distorted Si-structure under one workfunction. Providing this function's pk to a command: verdi work tree one can see them all connected. Something like this:

          /-create_structure [190]
          |
          |--Float [192]
          |
          |--rescale [193]
          |
          |--SiestaCalculation [198]
          |
          |--Float [199]
          |
          |--rescale [200]
          |
          |--SiestaCalculation [205]
          |
          |--Float [206]

-- run_wf [189]	--rescale [207]
--SiestaCalculation [212]
--Float [213]
--rescale [214]
--SiestaCalculation [219]
--Float [220]
--rescale [221]

           \-SiestaCalculation [226]

You can view, comment on, or merge this pull request online at:

https://github.com/albgar/aiida_siesta_plugin/pull/2

Commit Summary

• elementary workflow test File Changes

• A siesta_plugin_files/workchain/simple/Si.psf (1898) • A siesta_plugin_files/workchain/simple/simple_wf.py (151) Patch Links:

• https://github.com/albgar/aiida_siesta_plugin/pull/2.patch • https://github.com/albgar/aiida_siesta_plugin/pull/2.diff — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub, or mute the thread.