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Reorganise stko to match stk setup #166

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Reorganise stko to match stk setup #166

wants to merge 53 commits into from

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andrewtarzia
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Major changes internally and in version control, plus docs. But user interface unchanged.

@andrewtarzia
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Also should solve:
#165
#116
#121
#134
#153

@andrewtarzia
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And should finish:
#165
#158

@andrewtarzia andrewtarzia marked this pull request as ready for review November 6, 2023 19:47
andrewtarzia
andrewtarzia commented Nov 7, 2023
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README.rst Show resolved Hide resolved
examples/cage_analysis_example.py Outdated Show resolved Hide resolved
examples/gulp_test_example.py Outdated Show resolved Hide resolved
src/stko/calculators/geometry_analysis/geometry.py Outdated Show resolved Hide resolved
src/stko/calculators/pore_analysis/pore.py Outdated Show resolved Hide resolved
src/stko/molecular/decompose/decompose_moc.py Outdated Show resolved Hide resolved
src/stko/molecular/functional_groups/three_site.py Outdated Show resolved Hide resolved
src/stko/molecular/networkx/network.py Outdated Show resolved Hide resolved
src/stko/molecular/subgroup_analysis/three_site_analysis.py Outdated Show resolved Hide resolved
src/stko/molecular/subgroup_analysis/subgroup_analyser.py Outdated Show resolved Hide resolved
@andrewtarzia
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This PR is huge because:

  • moved code into src
  • added type hints
  • added new functionality
  • removed and rewrote much of the docs

@andrewtarzia andrewtarzia marked this pull request as draft November 8, 2023 16:44
@andrewtarzia andrewtarzia deleted the reorganise branch November 13, 2023 10:11
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@andrewtarzia