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Fix outdated setup.py find_namespace_packages and add test_egg_sources_txt_is_complete #3374

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merged 9 commits into from
Oct 4, 2023

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@janosh janosh commented Oct 4, 2023

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janosh commented Oct 4, 2023

@mkhorton @shyuep It looks like pymatgen/analysis/chemenv/coordination_environments/strategy_files/ImprovedConfidenceCutoffDefaultParameters.json is not used anywhere

{"voronoi_parameters_fractions": 0.5, "csm_cutoffs": {"I:12": 2.0, "SBT:8": 2.0, "BO_3:8": 2.0, "MI:10": 2.0, "BS_2:10": 2.0, "BS_1:10": 2.0, "C:12": 2.0, "SC:12": 2.0, "HA:12": 2.0, "TS:3": 2.0, "PP:10": 2.0, "BO_1:8": 2.0, "DD:8": 2.0, "H:11": 2.0, "DI:11": 2.0, "TT:12": 2.0, "TO_2:9": 2.0, "TC:9": 2.0, "L:2": 2.0, "TT_2:9": 2.0, "TT_1:9": 2.0, "O:6": 2.0, "SS:9": 2.0, "ET:7": 2.0, "TO_3:9": 2.0, "PB:7": 2.0, "PP:6": 2.0, "BO_2:8": 2.0, "PP:5": 2.0, "ST:7": 2.0, "TO_1:9": 2.0, "TT_3:9": 2.0, "TY:3": 2.0, "TL:3": 2.0, "SA:8": 2.0, "TI:9": 2.0, "SBSA:10": 2.0, "DDPN:8": 2.0, "A:2": 2.0, "HB:8": 2.0, "PCPA:11": 2.0, "C:8": 2.0, "SMA:9": 2.0, "T:5": 2.0, "T:4": 2.0, "T:6": 2.0, "SS:4": 2.0, "AC:12": 2.0, "PA:10": 2.0, "TBT:8": 2.0, "PBP:12": 2.0, "HP:12": 2.0, "FO:7": 2.0, "S:4": 2.0, "HD:9": 2.0, "S:1": 2.0, "SY:4": 2.0, "S:5": 2.0}}

yet explicitly specified in package_data. Can we delete it?

pymatgen/setup.py

Lines 99 to 101 in 32f032c

"coordination_geometries_files/*.txt",
"strategy_files/ImprovedConfidenceCutoffDefaultParameters.json",
],

rm pymatgen/analysis/chemenv/coordination_environments/strategy_files/ImprovedConfidenceCutoffDefaultParameters.json
@janosh janosh changed the title setup.package_data catch-all for .json, .yaml files in all subpackages and new test for it Fix outdated setup.py find_namespace_packages and add test_egg_sources_txt_is_complete Oct 4, 2023
@janosh janosh merged commit 6720519 into master Oct 4, 2023
21 of 22 checks passed
@janosh janosh deleted the catch-all-json-yaml-pkg-data branch October 4, 2023 18:15
@janosh janosh added tests Issues with or changes to the pymatgen test suite fix Bug fix PRs pkg Package health and distribution related stuff labels Oct 12, 2023
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