hatch, conv_info, and misc fixes#112
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…d. Adds hatch as build system in place of setuptools
Trying to fix readme
Try fix again
Fixes readme headers
…nor formatting changes. Adds (and removes) NEB keywords. Adds get_conv_info to provide convergence summary.
…ex. Fixes hatch-conda environment file
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@psi-rking Not completely finished, but if you had any feedback/questions on docs that'd be helpful. Main change is the new build system. This PR should only add shortcuts to things, any existing workflows should be unaffected (outside building / publishing to pypi and conda) |
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## master #112 +/- ##
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+ Coverage 82.12% 85.35% +3.22%
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Files 36 90 +54
Lines 8068 10172 +2104
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+ Hits 6626 8682 +2056
- Misses 1442 1490 +48 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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psi-rking
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This is a great simplification.
AlexHeide
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* Switches from setup.py to pyproject.toml. setup.py no longer supported. Adds hatch as build system in place of setuptools * Update README.rst Trying to fix readme * Update README.rst Try fix again * Update README.rst * Update README.rst Fixes readme headers * Update README.rst * Small changes made during string work. Moves make_internal_coords. Minor formatting changes. Adds (and removes) NEB keywords. Adds get_conv_info to provide convergence summary. * Fixes ptyest test_2_hessians.py --check_iter=1. Fixes frozen_cart regex. Fixes hatch-conda environment file * Add publish workflow and use hatch in CI * Remove old versioning file. Replacing with hatch build hook * Removes redundant makefile. Expands wheel ignore * Remove manifest. Add devtools and scripts to sdist * Update git ignore * Updates documentation with pipx instructions * Updates to workflows. * Adds _version.py to vcs. Will be updated with release.yml or hatch build * Removes check_iter from test_ranged_internal for moment. Steps_taken varies by 1 (9 or 10 steps) with python version * Fixes mistake in removing check_iter from test_ranged_internals.py
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test_2_hessians.py.check _iter=1 failing. CI didn't catch since unique to psi4 1.10.
get_conv_info().Not used yet in any published code. I grabbed from a dev branch for strings. First step to addressing convergence info in qcsk.
Why hatch? From pypa (pypi) so it seemed like the most stable choice, always pip compatible, and unlikely to cause issues 😄