Code

Introduce calculate() function #1477

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jan-janssen merged 74 commits intomainpyiron/pyiron_base:mainfrom executablecontainer_runstaticpyiron/pyiron_base:executablecontainer_runstaticCopy head branch name to clipboardJun 20, 2024

+420-134

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Commits on Jun 11, 2024

• ExecutableContainerJob: Switch to run_static() function

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• bug fixes

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• use self instead of job

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• Merge remote-tracking branch 'origin/executablecontainer_runstatic' into executablecontainer_runstatic

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• more fixes

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Commits on Jun 12, 2024

• clean up calculate() function interface

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• Merge remote-tracking branch 'refs/remotes/origin/main' into executablecontainer_runstatic

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• Merge branch 'main' into executablecontainer_runstatic

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• ruff fixes

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• Merge remote-tracking branch 'origin/executablecontainer_runstatic' into executablecontainer_runstatic

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• Merge remote-tracking branch 'refs/remotes/origin/executablecontainer_runstatic' into scriptjob_calculate

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• Use execute_calculate_function() in run_static()

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• Convert ScriptJob to use calculate() function

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• Use execute_calculate_function() in run_static()

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• Update pyiron_base/jobs/job/runfunction.py

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• Update runfunction.py

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• Bug fix

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Commits on Jun 17, 2024

• Add comment

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• Add more DocStrings

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• Merge remote-tracking branch 'refs/remotes/origin/main' into executablecontainer_runstatic

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• Merge remote-tracking branch 'refs/remotes/origin/executablecontainer_runstatic' into scriptjob_calculate

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• Add more comments

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Commits on Jun 19, 2024

• Merge remote-tracking branch 'refs/remotes/origin/main' into executablecontainer_runstatic

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• New calculate() function

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Commits on Jun 20, 2024

• Move write_input_files_from_dict()

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• Merge remote-tracking branch 'origin/executablecontainer_runstatic' into executablecontainer_runstatic

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• Fix typing

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• Fix execute_subprocess()

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• Merge remote-tracking branch 'refs/remotes/origin/executablecontainer_runstatic' into scriptjob_calculate

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• Fix ScriptJob

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• Fix ExecutableContainerJob

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• Merge remote-tracking branch 'origin/scriptjob_calculate' into scriptjob_calculate

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• Fix ExecutableContainerJob

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• Rename job._python_only_job to job._job_with_calculate_function

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• Update calculate() function interface

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• Update ScriptJob

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• Rename job._python_only_job to job._job_with_calculate_function

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• Update calculate() function interface

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• Merge remote-tracking branch 'refs/remotes/origin/executablecontainer_runstatic' into scriptjob_calculate

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• Merge remote-tracking branch 'origin/scriptjob_calculate' into scriptjob_calculate

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• Fix executablecontainerjob

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• Merge remote-tracking branch 'origin/executablecontainer_runstatic' into executablecontainer_runstatic

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• Merge remote-tracking branch 'refs/remotes/origin/executablecontainer_runstatic' into scriptjob_calculate

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• ScriptJob: overwrite save_output()

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• Fix typing

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• Merge remote-tracking branch 'origin/scriptjob_calculate' into scriptjob_calculate

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• Merge pull request #1480 from pyiron/scriptjob_calculate

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• GenericJob: set collect_output function to self._collect_output_funct

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• Update pyiron_base/jobs/job/runfunction.py

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• Update pyiron_base/jobs/job/runfunction.py

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• Rename get_input_dict() to get_input_parameter_dict() and introduce get_output_parameter_dict()

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• Merge remote-tracking branch 'refs/remotes/origin/main' into executablecontainer_runstatic

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• Set cores, threads and GPUs during the execution

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• Implement CalculateFunctionCaller class as suggested by Marvin

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• Implement Sams suggestion

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• ExecutableContainerJob use CalculateFunctionCaller

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• Merge remote-tracking branch 'origin/executablecontainer_runstatic' into executablecontainer_runstatic

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