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Don't split tasks in the modules

Open rvhonorato opened this issue 6 months ago • 1 comments

Desired feature/enhancement

Refactor code that is splitting tasks in the modules

Motivation

libparallel recieves a set of tasks and handles the split and balancing of them, however this is also being done elsewhere in the code.

https://github.com/haddocking/haddock3/blob/01eb9ae3e3c97b06248a9a90ca414d2f41c70d5f/src/haddock/modules/analysis/ilrmsdmatrix/init.py#L110 https://github.com/haddocking/haddock3/blob/01eb9ae3e3c97b06248a9a90ca414d2f41c70d5f/src/haddock/modules/analysis/ilrmsdmatrix/init.py#L308 https://github.com/haddocking/haddock3/blob/01eb9ae3e3c97b06248a9a90ca414d2f41c70d5f/src/haddock/modules/analysis/rmsdmatrix/rmsd.py#L50 https://github.com/haddocking/haddock3/blob/01eb9ae3e3c97b06248a9a90ca414d2f41c70d5f/src/haddock/libs/libalign.py#L1289 https://github.com/haddocking/haddock3/blob/01eb9ae3e3c97b06248a9a90ca414d2f41c70d5f/src/haddock/modules/analysis/alascan/init.py#L63 https://github.com/haddocking/haddock3/blob/01eb9ae3e3c97b06248a9a90ca414d2f41c70d5f/src/haddock/modules/analysis/rmsdmatrix/init.py#L88 https://github.com/haddocking/haddock3/blob/01eb9ae3e3c97b06248a9a90ca414d2f41c70d5f/src/haddock/modules/analysis/rmsdmatrix/init.py#L141

Related implementations that generate multiple files relying on the task split to retrieve information;

https://github.com/haddocking/haddock3/blob/7a9434e2b73587d9686b31cec3920940516782de/src/haddock/modules/analysis/caprieval/capri.py#L615

https://github.com/haddocking/haddock3/blob/01eb9ae3e3c97b06248a9a90ca414d2f41c70d5f/src/haddock/modules/analysis/ilrmsdmatrix/init.py#L285

Description

For maintanability, consistency and simplicity this should be handled in a single library.

Additional context

Would be good if we could make this clear into some developer manual

rvhonorato avatar Aug 08 '24 09:08 rvhonorato