ezpzbz/aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL

aiida-lsmo's Issues

Bug in GEMC WorkChain

The current version is draft and should not be used. It has a serious bug where after convergence criteria is met, it starts creating CalcJob nodes without submitting them. Therefore, it generates numerous amount of nodes which makes the daemon stuck and one way to stop it is stopping postgres service. It is noteworthy that neither verdi process kill not verdi daemon stop did not work to stop the process.
The current version of code is available in gemc-wc branch.

Inspect section cannot be benefited from restart feature of aiida-raspa plugin. The reason is that when we restart from the restart file, RASPA reads the box dimensions from restart file and not the simulation.input.

Current Idea for next step of development:

• Merging the is_final_box_ok and gemc_conv_check functions to have the outputs checked once.
• Changing the convergence criteria/property.