interatomic 0.5.0

Library for calculating inter-particle interactions
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
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115

# 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 = "2021"
name = "interatomic"
version = "0.5.0"
authors = ["Mikael Lund"]
build = false
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "Library for calculating inter-particle interactions"
documentation = "https://docs.rs/interatomic"
readme = "README.md"
keywords = [
    "pairwise_interaction",
    "chemistry",
    "chemical_bond",
    "pair_potential",
]
categories = ["science"]
license = "Apache-2.0"
repository = "https://github.com/mlund/interatomic"

[package.metadata.docs.rs]
rustdoc-args = [
    "--html-in-header",
    "./src/docs-header.html",
]

[features]
custom = ["dep:exmex"]
default = ["simd"]
gpu = ["dep:bytemuck"]
serde = ["dep:serde"]
simd = ["dep:wide"]

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

[[example]]
name = "example1"
path = "examples/example1.rs"

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

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

[dependencies.anyhow]
version = "1.0"

[dependencies.bytemuck]
version = "1"
features = ["derive"]
optional = true

[dependencies.coulomb]
version = "0.4"
features = ["serde"]

[dependencies.dyn-clone]
version = "1.0"

[dependencies.exmex]
version = "0.20"
features = ["partial"]
optional = true

[dependencies.itertools]
version = "0.10"

[dependencies.nalgebra]
version = "0.34"
features = ["serde-serialize"]

[dependencies.num]
version = "0.4"

[dependencies.physical_constants]
version = "0.5"

[dependencies.serde]
version = "1.0"
features = ["derive"]
optional = true

[dependencies.wide]
version = "1.1"
optional = true

[dev-dependencies.approx]
version = "0.5"

[dev-dependencies.criterion]
version = "0.5"

[dev-dependencies.serde_json]
version = "1.0"