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pyiron / pysqa

Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
https://pysqa.readthedocs.io
BSD 3-Clause "New" or "Revised" License
24 stars 7 forks source link

Refactor interface #342

Closed jan-janssen closed 2 months ago

jan-janssen commented 2 months ago

Summary by CodeRabbit

Release Notes

coderabbitai[bot] commented 2 months ago

[!CAUTION]

Review failed

The pull request is closed.

Walkthrough

The changes introduce a new Queues class for managing queue names, a read_config function for parsing YAML files, and modifications to the check_queue_parameters function for improved validation. Additionally, a new execute_command function is added for executing shell commands with error handling. Import statements across several files are updated to reflect a reorganization of the codebase, moving functionality from the utils module to the base module.

Changes

Files Change Summary
pysqa/base/config.py Added Queues class for queue management, modified check_queue_parameters for validation, and added read_config function for YAML parsing.
pysqa/base/core.py Introduced execute_command function for executing shell commands with error handling.
pysqa/base/validate.py Added check_queue_parameters function for validating queue parameters.
pysqa/cmd.py Updated import of execute_command from pysqa.utils.execute to pysqa.base.core.
pysqa/ext/modular.py Changed imports for QueueAdapterWithConfig and execute_command from pysqa.utils to pysqa.base.
pysqa/ext/remote.py Updated imports for QueueAdapterWithConfig and execute_command from pysqa.utils to pysqa.base.
pysqa/queueadapter.py Changed imports for QueueAdapterWithConfig, read_config, and execute_command from pysqa.utils to pysqa.base.
tests/test_basic.py Updated imports for QueueAdapterWithConfig and value_in_range from pysqa.utils to pysqa.base.
tests/test_execute_command.py Changed import of execute_command from pysqa.utils.execute to pysqa.base.core.
tests/test_sge.py Updated import of value_in_range from pysqa.utils.validate to pysqa.base.validate.

Possibly related PRs

Poem

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New classes and functions intertwine.
With commands that execute with grace,
YAML configs find their place.
Hops of joy in code we see,
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