Feature: Refactor as Single Program and add Sampler for Multiple Simulations #112
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Now, executing the sup programs is as simple as typing propti run <args>. To enable this functionality, the folder structure has been modified. The library and sub programs have been relocated to their respective folders. As a result, minor changes were made to the imports. Furthermore, a setup file has been included for future program distribution.
Removed requirements.txt since it is redundant because of setup.py.
Moved main() in __init__ to __main__ so the whole library does not have to be loaded. This improves performances.
Create, start, cancel and monitor jobs created with the sampler with ease. It currently only works for Slurm jobs.
- Setup now reads the __init__ file to retrieve the version number. So the the library does not get loaded and ask for packages that may not have been installed yet. - The package can now be installed properly.
rework of the job system by making it more modular so it is easier to implement a different scheduler.
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Changes Proposed:
Simplified Command Execution:
The command structure for propti has been enhanced to offer greater ease of use. Users can now initiate the program by simply entering
proptifollowed by the desired subcommand name in the terminal. These changes have been implemented while maintaining the integrity of the existing codebase.Introduction of Sampler Functionality:
This pull request introduces an advanced sampler feature that enables the creation of multiple simulations using a single input file. Users can define various parameters to be utilized in the simulations. The sampler functionality is designed to enhance user convenience and efficiency.
Features:
The sampler feature allows the generation of multiple simulations, each with different parameters. The values of these parameters are determined by the chosen algorithm.
For each simulation created, customized job files are generated. These job files can incorporate varying settings tailored to the specific simulation.
Templates can now be copied from the provided jobs directory.
A unified command has been added to initiate and monitor all jobs simultaneously. This enhancement simplifies the management of simulation execution.