.gitignore
LICENSE
README.rst
cgf.pkl
pyproject.toml
setup.cfg
setup.py
.github/workflows/shry-deploy.yml
.github/workflows/shry-pytest.yml
SHRY.egg-info/PKG-INFO
SHRY.egg-info/SOURCES.txt
SHRY.egg-info/dependency_links.txt
SHRY.egg-info/entry_points.txt
SHRY.egg-info/requires.txt
SHRY.egg-info/top_level.txt
benchmarks/01PbTe_benchmark/9011358.cif
benchmarks/01PbTe_benchmark/9011358_partial.cif
benchmarks/01PbTe_benchmark/README.md
benchmarks/01PbTe_benchmark/bench.py
benchmarks/02distance_matrix_acceleration/bench.py
benchmarks/02distance_matrix_acceleration/Bi2CuO4/1008474.cif
benchmarks/02distance_matrix_acceleration/Bi2CuO4/1008474_partial.cif
benchmarks/02distance_matrix_acceleration/Bi2CuO4/README.md
benchmarks/02distance_matrix_acceleration/PbSnTe/9011358.cif
benchmarks/02distance_matrix_acceleration/PbSnTe/9011358_partial.cif
benchmarks/02distance_matrix_acceleration/PbSnTe/README.md
benchmarks/02distance_matrix_acceleration/SmFeTiMo/1525023.cif
benchmarks/02distance_matrix_acceleration/SmFeTiMo/1525023_partial.cif
benchmarks/02distance_matrix_acceleration/SmFeTiMo/README.md
benchmarks/03scailing_benchmark/README.md
benchmarks/03scailing_benchmark/bench.py
benchmarks/03scailing_benchmark/bench.sh
benchmarks/03scailing_benchmark/bench_HM_fix.sh
benchmarks/03scailing_benchmark/bench_combine_xsl.py
benchmarks/03scailing_benchmark/bench_run.sh
benchmarks/03scailing_benchmark/bench_split_xsl.py
benchmarks/03scailing_benchmark/bench_symmetry_check.py
benchmarks/03scailing_benchmark/benchmark_SG_all.xls
benchmarks/03scailing_benchmark/benchmark_plots.ipynb
benchmarks/03scailing_benchmark/benchmark_result.csv
benchmarks/03scailing_benchmark/shry_absolute_timings.png
benchmarks/03scailing_benchmark/shry_supercell_absolute_timings.png
benchmarks/03scailing_benchmark/SG1/SG1_cod_database_code_7217822.cif
benchmarks/03scailing_benchmark/SG1/SG1_cod_database_code_7217822_partial.cif
benchmarks/03scailing_benchmark/SG1/SG1_cod_database_code_8000383.cif
benchmarks/03scailing_benchmark/SG1/SG1_cod_database_code_8000383_partial.cif
benchmarks/03scailing_benchmark/SG1/SG1_cod_database_code_9012519.cif
benchmarks/03scailing_benchmark/SG1/SG1_cod_database_code_9012519_partial.cif
benchmarks/03scailing_benchmark/SG10/SG10_cod_database_code_1523424.cif
benchmarks/03scailing_benchmark/SG10/SG10_cod_database_code_1523424_partial.cif
benchmarks/03scailing_benchmark/SG100/SG100_cod_database_code_1526958.cif
benchmarks/03scailing_benchmark/SG100/SG100_cod_database_code_1526958_partial.cif
benchmarks/03scailing_benchmark/SG102/SG102_cod_database_code_2106190.cif
benchmarks/03scailing_benchmark/SG102/SG102_cod_database_code_2106190_partial.cif
benchmarks/03scailing_benchmark/SG102/SG102_cod_database_code_4030185.cif
benchmarks/03scailing_benchmark/SG102/SG102_cod_database_code_4030185_partial.cif
benchmarks/03scailing_benchmark/SG102/SG102_cod_database_code_7107904.cif
benchmarks/03scailing_benchmark/SG102/SG102_cod_database_code_7107904_partial.cif
benchmarks/03scailing_benchmark/SG104/SG104_cod_database_code_7231801.cif
benchmarks/03scailing_benchmark/SG104/SG104_cod_database_code_7231801_partial.cif
benchmarks/03scailing_benchmark/SG105/SG105_cod_database_code_7222662.cif
benchmarks/03scailing_benchmark/SG105/SG105_cod_database_code_7222662_partial.cif
benchmarks/03scailing_benchmark/SG107/SG107_cod_database_code_1534688.cif
benchmarks/03scailing_benchmark/SG107/SG107_cod_database_code_1534688_partial.cif
benchmarks/03scailing_benchmark/SG107/SG107_cod_database_code_2204979.cif
benchmarks/03scailing_benchmark/SG107/SG107_cod_database_code_2204979_partial.cif
benchmarks/03scailing_benchmark/SG107/SG107_cod_database_code_4344611.cif
benchmarks/03scailing_benchmark/SG107/SG107_cod_database_code_4344611_partial.cif
benchmarks/03scailing_benchmark/SG108/SG108_cod_database_code_2107206.cif
benchmarks/03scailing_benchmark/SG108/SG108_cod_database_code_2107206_partial.cif
benchmarks/03scailing_benchmark/SG109/SG109_cod_database_code_1543059.cif
benchmarks/03scailing_benchmark/SG109/SG109_cod_database_code_1543059_partial.cif
benchmarks/03scailing_benchmark/SG11/SG11_cod_database_code_4514248.cif
benchmarks/03scailing_benchmark/SG11/SG11_cod_database_code_4514248_partial.cif
benchmarks/03scailing_benchmark/SG11/SG11_cod_database_code_7118621.cif
benchmarks/03scailing_benchmark/SG11/SG11_cod_database_code_7118621_partial.cif
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benchmarks/03scailing_benchmark/SG110/SG110_cod_database_code_2002120.cif
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benchmarks/03scailing_benchmark/SG110/SG110_cod_database_code_4343675.cif
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benchmarks/03scailing_benchmark/SG113/SG113_cod_database_code_2106748.cif
benchmarks/03scailing_benchmark/SG113/SG113_cod_database_code_2106748_partial.cif
benchmarks/03scailing_benchmark/SG113/SG113_cod_database_code_9006448.cif
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benchmarks/03scailing_benchmark/SG114/SG114_cod_database_code_4130198.cif
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benchmarks/03scailing_benchmark/SG116/SG116_cod_database_code_1522877.cif
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benchmarks/03scailing_benchmark/SG118/SG118_cod_database_code_4002641.cif
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benchmarks/03scailing_benchmark/SG119/SG119_cod_database_code_1525490.cif
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benchmarks/03scailing_benchmark/SG119/SG119_cod_database_code_8103749.cif
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benchmarks/03scailing_benchmark/SG12/SG12_cod_database_code_8100597.cif
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benchmarks/03scailing_benchmark/SG120/SG120_cod_database_code_1000491.cif
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benchmarks/03scailing_benchmark/SG122/SG122_cod_database_code_1530664.cif
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benchmarks/03scailing_benchmark/SG122/SG122_cod_database_code_9009928.cif
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docs/make.bat
docs/source/api.rst
docs/source/conf.py
docs/source/index.rst
docs/source/scripting.rst
docs/source/usage.rst
examples/PbSnTe.cif
examples/README.md
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examples/SmFe7Ti.cif
examples/SmFe7Ti_chg.cif
examples/SmFeTi.cif
examples/example1.py
examples/example2.py
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examples/example4a.py
examples/example4b.py
examples/pg.pkl
examples/r3m.cif
examples/smfe7ti_ee.json
examples/test.py
logo/logo.jpg
shry/__init__.py
shry/const.py
shry/core.py
shry/main.py
shry/script.py
tests/helper.py
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