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AiiDA workflows for the LSMO laboratory at EPFL
License: MIT License
This project forked from danieleongari/aiida-lsmo
AiiDA workflows for the LSMO laboratory at EPFL
License: MIT License
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:
is_final_box_ok
and gemc_conv_check
functions to have the outputs checked once.A declarative, efficient, and flexible JavaScript library for building user interfaces.
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