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no console scripts installed in 0.9.0 #279

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orbeckst opened this issue Jun 15, 2024 · 2 comments
Open

no console scripts installed in 0.9.0 #279

orbeckst opened this issue Jun 15, 2024 · 2 comments
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@orbeckst
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orbeckst commented Jun 15, 2024

The gw-*.py scripts are not installed in the bin directory.

With the switch to pyproject.toml #278 and modern versions of setuptools, we cannot use

[tool.setuptools]

scripts = [
    "scripts/gw-join_parts.py",
    "scripts/gw-merge_topologies.py",
    "scripts/gw-forcefield.py",
    "scripts/gw-partial_tempering.py"
]

because with python -m build we get an error

configuration error: `tool.setuptools` must not contain {'scripts'} properties

Background

  • https://stackoverflow.com/a/74355524 says that we could include a shim setup.py just for scripts and that would likely work, but I want to make a clean break
  • https://stackoverflow.com/a/74955996 suggests that the code above ought to work and only raise a warning that it's discouraged but presumably 1-2 years later, setuptools decided to not support it anymore
@orbeckst
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The clean solution is to properly use entrypoints, which would require refactoring the scripts into a gromacs.scripts module with main() functions. However, the scripts are likely not used much and it's too much work to refactor and adding tests.

Therefore, I will not include them, see if anyone complains, and probably eventually remove them.

@orbeckst
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Also note that these scripts never had tests so one has to consider them broken...

orbeckst added a commit that referenced this issue Jun 15, 2024
- fix #278
- replace setup.py/setup.cfg with pyproject.toml only
- replaced versioneer with versioningit; add test for version format
- removed support/testing for python 3.8
- update CHANGES
- The gw-*.py console scripts are NOT installed (see issue #279).
@orbeckst orbeckst mentioned this issue Jun 15, 2024
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