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ChemBioHTP / EnzyHTP

EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
https://enzyhtp-doc.readthedocs.io
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Yinjie/Feature: Workflow interpreting and composing #174

Closed SwordJack closed 4 months ago

SwordJack commented 6 months ago

Dear colleagues,

I'm now adding a brand-new feature to EnzyHTP, i.e., assembling JSON format task configuration files written in the specified format into a computing task, and supports:

  1. saving the task as a binary file;
  2. re-reading the binary file;
  3. reloading the task by reading the updated JSON configuration file after the task exits with an error;
  4. continueing execution from the updated/error-reporting position.

I have completed almost all the features we wanted to implement in the current stage, so I'm now submitting it for PR review. Feel free to let me know if you have any questions reading and testing it.

By the way, due to the complexity of the implementation mechanism of this feature, it will take me some time to finish its documentation, so please do not execute the merge until its basic documentation (including relatively complete introduction to methods, members, interfaces, no internal implementation mechanisms involved) is completed so that to let our users receive a usable new module out-of-the-box.

Best, Yinjie.

SwordJack commented 4 months ago

This PR is deprecated. All the valid updates are moved to a new branch yinjie/feature_and_fix_workflow.