Small fixes and typing #527

andrewtarzia · 2024-03-07T21:58:01Z

Requested Reviewers: @lukasturcani

This PR will be slow going, but I will occasionally do folders in tests and update their doc strings to Google and add TypeHints.

Also fixed issues with turbomole writer (allows pathlib.Path) and the default behaviour of stk.host_guest.Guest

lukasturcani

looks good but

change case data to be dataclasses (use slots=True and frozen=True) -- if you do this you can also remove all the docstrings since the classes are self-explanatory
remove redundant returns sections

src/stk/_internal/topology_graphs/host_guest/complex.py

tests/molecular/molecules/building_block/case_data.py

tests/molecular/molecules/building_block/conftest.py

tests/molecular/molecules/building_block/fixtures/init_from_file.py

tests/molecular/writers/xyz/case_data.py

tests/molecular/writers/xyz/test_to_string.py

tests/molecular/writers/xyz/test_write.py

andrewtarzia added 6 commits March 7, 2024 22:45

Handle change in fg_repr.

2802ea9

Fix bug in defaults. Add warning and docs.

9356ecd

Allow path.

f5dcc73

Some typing and docs.

a23f210

Some typing and docs.

8acb9ad

Update position matrices.

b3bbd59

lukasturcani requested changes Mar 21, 2024

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andrewtarzia added 10 commits March 21, 2024 11:15

Update docs.

9c45612

Use dataclass.

811f2bb

Update type.

c3c4252

Update doc strings.

aca2b29

Rm doc strings.

b29c1f9

Param types.

f59b709

Fix types.

aeef3a0

Update to tip.

68fd7da

Update typing.

c6a2ea0

Use dataclass.

b56bcfb

lukasturcani approved these changes Mar 28, 2024

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lukasturcani merged commit 7ed418d into lukasturcani:master Mar 28, 2024
8 checks passed

andrewtarzia deleted the small_fixes_and_typing branch March 28, 2024 17:41

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