Introduce a global settings file (ported from gitlab)

rinikerlab / reeds

This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.

https://rinikerlab.github.io/reeds/

MIT License

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Introduce a global settings file (ported from gitlab) #10

Open SalomeRonja opened 3 years ago

SalomeRonja commented 3 years ago

by @SchroederB :

For the pipeline it would be useful to have a global setting File/Data base. This would allow us to easily communicate between the different jobs, transfering intermediate results, provide paths, checking pipeline status (which job was successful) etc. I would suggest to generate/modify this as a file automatically during the pipeline and not required as user input. It does not need to be human readable.

SalomeRonja commented 3 years ago

comment by @SchroederB : For this I thought json would be nice, but type parsing is annoying there. Open for suggestions regarding the data type :)

Possible Candidates:

Json : stupid to parse for more complex types
pandas dataframe : ???
Serialized Object : could have any structure, not human readable

candidechamp commented 2 years ago

I will start working on this global settings file after #65 is merged.