Submit a fully configured script to run dakota study calculation

awmitch / aiida-dakota

AiiDA plugin for Dakota

MIT License

0 stars 0 forks source link

Submit a fully configured script to run dakota study calculation #10

Open awmitch opened 3 years ago

awmitch commented 3 years ago

Critical:

[ ] Write convert_input_to_namelist_entry #7
[ ] Write logic for dakota.interfacing python analysis driver with AiiDA builders #9.

Non-critical:

[ ] List blocked dakota keywords that are handled by #3 and ensure logic to write to input file works
[ ] Write conv_to_fortran code #14

awmitch commented 3 years ago

https://github.com/awmitch/aiida-dakota/blob/develop/dakota_run.py

missing analysis driver mainly have not yet written logic for keywords parameter which can be located somewhere in one of the namelists for things like no_hessian, no_gradient which must just simply appear as opposed to being a key, value pair that's assigned with =