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Refactor python source command and error reporting#3521

Merged
akohlmey merged 8 commits into
lammps:developfrom
akohlmey:refactor-python-source-command
Nov 15, 2022
Merged

Refactor python source command and error reporting#3521
akohlmey merged 8 commits into
lammps:developfrom
akohlmey:refactor-python-source-command

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@akohlmey

@akohlmey akohlmey commented Nov 10, 2022

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Summary

This changes the processing of the python source command to be more obvious and avoid using dummy function names.
Also, the error reporting is improved and the documentation more detailed about limitations when the python interpreter is linked to the Python runtime statically when calling back to LAMMPS via the LAMMPS python module.

Related Issue(s)

closes #3520

Author(s)

Axel Kohlmeyer, Temple U

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

The syntax of the python source command is changed.

Post Submission Checklist

  • The feature or features in this pull request is complete
  • Licensing information is complete
  • Corresponding author information is complete
  • The source code follows the LAMMPS formatting guidelines
  • Suitable new documentation files and/or updates to the existing docs are included
  • The added/updated documentation is integrated and tested with the documentation build system
  • The feature has been verified to work with the conventional build system
  • The feature has been verified to work with the CMake based build system
  • Suitable tests have been added to the unittest tree.

@akohlmey akohlmey marked this pull request as ready for review November 11, 2022 04:32
@akohlmey akohlmey requested a review from sjplimp as a code owner November 11, 2022 04:32
@akohlmey akohlmey requested a review from rbberger November 11, 2022 04:32
Comment thread doc/src/python.rst Outdated
Comment thread doc/src/python.rst Outdated
@akohlmey akohlmey requested a review from sjplimp November 12, 2022 07:12
Comment thread doc/src/python.rst Outdated

@sjplimp sjplimp left a comment

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thanks for the changes, added a few grammatical changes, that should be it

@akohlmey akohlmey requested a review from sjplimp November 14, 2022 19:11
Comment thread doc/src/python.rst Outdated
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see 3 comments - must not have stored them correctly before as you didn't respond on the last iteration ...

@akohlmey akohlmey requested a review from sjplimp November 15, 2022 08:46
@akohlmey akohlmey merged commit d813da3 into lammps:develop Nov 15, 2022
@akohlmey akohlmey deleted the refactor-python-source-command branch November 15, 2022 18:01
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[BUG] python function defined in __main__ is not found

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