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full pyproject.toml support #280

Merged
merged 7 commits into from
Jun 15, 2024
Merged

full pyproject.toml support #280

merged 7 commits into from
Jun 15, 2024

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orbeckst
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@orbeckst orbeckst commented Jun 15, 2024 •
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General clean up and modernization

  • fix update to using pyproject.toml only #278
  • replace setup.py with full pyproject.toml
  • replace versioneer with versioningit
  • clean up old code in tests (setup method replace with fixtures, removed old Python 2 cruft)
  • test GROMACS 2024

@orbeckst
update to using pyproject.toml
2276643 
- 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).
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codecov bot commented Jun 15, 2024 •
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Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 69.20%. Comparing base (463820c) to head (894cc22).
Report is 19 commits behind head on main.

Additional details and impacted files 
@@            Coverage Diff             @@
##             main     #280      +/-   ##
==========================================
- Coverage   69.26%   69.20%   -0.06%     
==========================================
  Files          22       22              
  Lines        3966     3959       -7     
  Branches      717      717              
==========================================
- Hits         2747     2740       -7     
  Misses       1038     1038              
  Partials      181      181

☔ View full report in Codecov by Sentry.
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@orbeckst orbeckst force-pushed the versioningit branch 8 times, most recently from 9503f30 to 8fa2c6a Compare June 15, 2024 06:38
@orbeckst
modernized tests
b6ba9a5 
- use fixtures instead of setup/setup_method
- removed Python 2 constructs from tests
@orbeckst
blackened files
0ba0c72
@orbeckst
add GROMACS 2024.2 to tests
6c28c39 
- Replace GROMACS in macOS runners: 2018.6 (bioconda) --> 2024.2 (conda-forge)
- run ubuntu tests with 2024.2
- update tests (add XFAILs for 2024, add it to recognized versions)
- update docs
@orbeckst
fix RTD build
f308bff 
Need to explicitly build the package on RTD so that the dynamic version import
in the conf.py file can work.
@orbeckst orbeckst force-pushed the versioningit branch 2 times, most recently from 04177fa to f308bff Compare June 15, 2024 07:28
@orbeckst orbeckst self-assigned this Jun 15, 2024
@orbeckst orbeckst merged commit 5619cca into main Jun 15, 2024
18 of 19 checks passed
@orbeckst orbeckst deleted the versioningit branch June 15, 2024 20:52
@orbeckst orbeckst linked an issue Jun 15, 2024 that may be closed by this pull request
remove support for old and ancient python versions #277
Closed
@orbeckst orbeckst mentioned this pull request Jun 15, 2024
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update to using pyproject.toml only remove support for old and ancient python versions
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@orbeckst