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Implement `CellList` in Rust

#864Merged
Comparing
padix-key:rust-celllist
(
a99d0eb
) with
rust
(
5fde24b
)
CodSpeed Performance Gauge
+10%
Improvement
1
Untouched
62
New
27

Benchmarks

90 total
benchmark_lddt[False-all]
benchmarks/structure/benchmark_compare.py
CodSpeed Performance Gauge
+10%
227.3 ms205.7 ms
benchmark_find_rotatable_bonds
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A44.1 ms
benchmark_set_structure_with_bonds
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A11.6 ms
benchmark_conversion[get_all_bonds]
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A178.2 µs
benchmark_find_connected
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A297.2 µs
benchmark_set_structure
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A11.7 ms
benchmark_get_bonds
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A15.1 ms
benchmark_sasa
benchmarks/structure/benchmark_sasa.py
CodSpeed Performance Gauge
N/A
N/A289.1 ms
benchmark_get_all_bonds
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A179.5 µs
benchmark_cell_list_compute_contacts[MASK]
benchmarks/structure/benchmark_celllist.py
CodSpeed Performance Gauge
N/A
N/A21.7 ms
benchmark_cell_list_compute_contacts[PAIRS]
benchmarks/structure/benchmark_celllist.py
CodSpeed Performance Gauge
N/A
N/A18.6 ms
benchmark_cell_list_compute_contacts[MAPPING]
benchmarks/structure/benchmark_celllist.py
CodSpeed Performance Gauge
N/A
N/A18.7 ms
benchmark_cell_list_creation
benchmarks/structure/benchmark_celllist.py
CodSpeed Performance Gauge
N/A
N/A343.6 µs
benchmark_get_coord
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A584.7 µs
benchmark_get_remark
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A170.5 µs
benchmark_read
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A1.9 ms
benchmark_partial_charges
benchmarks/structure/benchmark_charges.py
CodSpeed Performance Gauge
N/A
N/A730.5 µs
benchmark_get_structure_with_bonds
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A55.5 ms
benchmark_get_structure
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A4 ms
benchmark_concatenate
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A316.3 µs
benchmark_connect[connect_via_residue_names]
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A50.2 ms
benchmark_bond_list_creation
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A806 µs
benchmark_connect[connect_via_distances]
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A26.1 ms
benchmark_conversion[as_graph]
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A8.8 ms
benchmark_conversion[as_set]
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A885.2 µs

Commits

Click on a commit to change the comparison range
Base
main
5fde24b
+10.68%
Add links to Rust source
4995653
26 days ago
by padix-key
-0.22%
Fix test
a99d0eb
25 days ago
by padix-key
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