uff-relax 1.0.5

A high-performance, parallelized molecular structure optimizer using the Universal Force Field (UFF).
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98

# THIS FILE IS AUTOMATICALLY GENERATED BY CARGO
#
# When uploading crates to the registry Cargo will automatically
# "normalize" Cargo.toml files for maximal compatibility
# with all versions of Cargo and also rewrite `path` dependencies
# to registry (e.g., crates.io) dependencies.
#
# If you are reading this file be aware that the original Cargo.toml
# will likely look very different (and much more reasonable).
# See Cargo.toml.orig for the original contents.

[package]
edition = "2024"
name = "uff-relax"
version = "1.0.5"
authors = ["Forblaze Project <forblazeproject@gmail.com>"]
build = false
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "A high-performance, parallelized molecular structure optimizer using the Universal Force Field (UFF)."
readme = "README.md"
keywords = [
    "chemistry",
    "molecule",
    "uff",
    "geometry",
    "simulation",
]
categories = [
    "science",
    "simulation",
]
license = "MIT OR Apache-2.0"
repository = "https://github.com/ForblazeProject/uff-relax.git"

[lib]
name = "uff_relax"
path = "src/lib.rs"

[[example]]
name = "benzene"
path = "examples/benzene.rs"

[[test]]
name = "consistency_check"
path = "tests/consistency_check.rs"

[[test]]
name = "large_system"
path = "tests/large_system.rs"

[[test]]
name = "liquid_benzene"
path = "tests/liquid_benzene.rs"

[[test]]
name = "molecules"
path = "tests/molecules.rs"

[[test]]
name = "polyethylene_overlap"
path = "tests/polyethylene_overlap.rs"

[[test]]
name = "random_clash"
path = "tests/random_clash.rs"

[[bench]]
name = "large_system_bench"
path = "benches/large_system.rs"
harness = false

[[bench]]
name = "threads_comparison"
path = "benches/threads_comparison.rs"
harness = false

[[bench]]
name = "threshold"
path = "benches/threshold.rs"
harness = false

[dependencies.glam]
version = "0.31.0"
features = ["serde"]

[dependencies.rayon]
version = "1.11.0"

[dependencies.serde]
version = "1.0.228"
features = ["derive"]

[dev-dependencies.rand]
version = "0.8"