[package]
edition = "2021"
rust-version = "1.82.0"
name = "libcint"
version = "0.2.3"
build = "build.rs"
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "FFI binding and GTO wrapper for libcint (C library)"
readme = "readme.md"
keywords = [
"chemistry",
"integral",
"scientific",
]
categories = ["science"]
license = "Apache-2.0"
repository = "https://github.com/ajz34/libcint-rs"
[package.metadata.docs.rs]
features = ["default"]
rustdoc-args = [
"--cfg",
"docsrs",
"--document-private-items",
"--html-in-header",
"katex-header.html",
]
[features]
build_from_source = ["libcint-src/build_from_source"]
default = []
no_linkage = ["libcint-src/no_linkage"]
qcint = ["libcint-src/qcint"]
static = ["libcint-src/static"]
with_4c1e = ["libcint-src/with_4c1e"]
with_f12 = ["libcint-src/with_f12"]
[lib]
name = "libcint"
path = "src/lib.rs"
[[test]]
name = "gto_c10h22_qzvp"
path = "tests/gto_c10h22_qzvp.rs"
[[test]]
name = "gto_sb2me4_pvtz"
path = "tests/gto_sb2me4_pvtz.rs"
[[test]]
name = "intor_grids"
path = "tests/intor_grids.rs"
[[test]]
name = "intor_h2o_tzvp"
path = "tests/intor_h2o_tzvp.rs"
[[test]]
name = "intor_h2o_tzvp_row_major"
path = "tests/intor_h2o_tzvp_row_major.rs"
[[test]]
name = "intor_sb2me4"
path = "tests/intor_sb2me4.rs"
[[test]]
name = "special_change"
path = "tests/special_change.rs"
[[test]]
name = "special_na_ecpso"
path = "tests/special_na_ecpso.rs"
[dependencies.derive_builder]
version = "0.20"
[dependencies.duplicate]
version = "2.0"
[dependencies.itertools]
version = "0.14"
[dependencies.libcint-src]
version = "0.2.3"
[dependencies.libm]
version = "0.2"
[dependencies.num]
version = "0.4"
features = ["std"]
[dependencies.rayon]
version = "1.10"
[dependencies.rstsr-common]
version = "0.6"
features = ["rayon"]
[dependencies.serde]
version = "1.0"
features = ["derive"]
[dependencies.serde_json]
version = "1.0"
[dev-dependencies.approx]
version = "0.5"
[dev-dependencies.rstest]
version = "0.25"