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 ***@***.***> 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 <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] You can view, comment on, or merge this pull request online at: #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.