LICENSE
MANIFEST.in
README.md
pyproject.toml
examples/cli_demo.py
examples/growing_string_demo.py
examples/hessian_benchmark.py
examples/irc_demo.py
examples/minima_optimizer_benchmark.py
examples/thermochemistry_demo.py
examples/timing_benchmark.py
examples/ts_optimizer_benchmark.py
examples/bh28_benchmark/bh28_benchmark.py
examples/bh28_benchmark/run_all_backends.py
examples/bh28_benchmark/bh28_dataset/BHDIV_1_min.xyz
examples/bh28_benchmark/bh28_dataset/BHDIV_1_ts.xyz
examples/bh28_benchmark/bh28_dataset/BHDIV_2_min.xyz
examples/bh28_benchmark/bh28_dataset/BHDIV_2_ts.xyz
examples/bh28_benchmark/bh28_dataset/BHDIV_3_min.xyz
examples/bh28_benchmark/bh28_dataset/BHDIV_3_ts.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_1_min.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_1_ts.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_2_min.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_2_ts.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_3_min.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_3_ts.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_4_min.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_4_ts.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_5_min.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_5_ts.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_6_min.xyz
examples/bh28_benchmark/bh28_dataset/BHPERI_6_ts.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_1_min.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_1_ts.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_2_min.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_2_ts.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_3_min.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_3_ts.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_4_min.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_4_ts.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_5_min.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_5_ts.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_6_min.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_6_ts.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_7_min.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_7_ts.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_8_min.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_8_ts.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_9_min.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_9_ts.xyz
examples/bh28_benchmark/bh28_dataset/CADBH_c2h4.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_1_min.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_1_ts.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_2_min.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_2_ts.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_3_min.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_3_ts.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_4_min.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_4_ts.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_5_min.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_5_ts.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_6_min.xyz
examples/bh28_benchmark/bh28_dataset/CRBH_6_ts.xyz
examples/bh28_benchmark/bh28_dataset/PXBH_1_min.xyz
examples/bh28_benchmark/bh28_dataset/PXBH_1_ts.xyz
examples/bh28_benchmark/bh28_dataset/PXBH_2_min.xyz
examples/bh28_benchmark/bh28_dataset/PXBH_2_ts.xyz
examples/bh28_benchmark/bh28_dataset/PXBH_3_min.xyz
examples/bh28_benchmark/bh28_dataset/PXBH_3_ts.xyz
examples/bh28_benchmark/bh28_dataset/PXBH_4_min.xyz
examples/bh28_benchmark/bh28_dataset/PXBH_4_ts.xyz
examples/example_files/A_C_A_B_A_C_product.xyz
examples/example_files/A_C_A_B_A_C_reactant.xyz
examples/example_files/A_C_A_B_A_C_ts.xyz
examples/example_files/reaction_001_product.xyz
examples/example_files/reaction_001_reactant.xyz
examples/example_files/reaction_001_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_benchmark.py
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_001_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_001_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_001_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_002_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_002_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_002_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_003_product.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_004_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_005_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_005_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_005_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_007_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_007_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_007_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_008_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_008_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_008_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_012_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_012_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_012_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_013_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_013_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_013_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_014_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_014_reactant.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_017_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_017_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_017_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_018_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_018_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_018_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_019_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_019_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_019_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_021_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_021_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_021_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_022_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_022_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_022_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_023_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_023_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_023_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_024_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_024_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_024_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_025_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_025_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_025_ts.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_026_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_026_reactant.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_027_product.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_028_product.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_030_product.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_033_product.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_034_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_034_reactant.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_036_product.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_037_product.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_038_product.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_039_product.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_040_product.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_040_reactant.xyz
examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_040_ts.xyz
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examples/zimmermann93_benchmark/zimmermann93_dataset/reaction_042_reactant.xyz
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