[package]
edition = "2021"
name = "dftd3"
version = "0.2.2"
build = "build.rs"
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "FFI bindings and wrappers of simple-dftd3"
readme = "readme.md"
keywords = [
"ffi",
"chemistry",
]
categories = ["science"]
license = "LGPL-3.0"
repository = "https://github.com/RESTGroup/dftd3-rs"
[package.metadata.docs.rs]
cargo-args = [
"-Zunstable-options",
"-Zrustdoc-scrape-examples",
]
all-features = true
[features]
api-v0_2 = []
api-v0_3 = ["api-v0_2"]
api-v0_4 = ["api-v0_3"]
api-v0_5 = ["api-v0_4"]
api-v1_3 = [
"api-v0_5",
"gcp",
]
api-v1_4 = ["api-v1_3"]
default = [
"api-v0_5",
"dynamic_loading",
]
dynamic_loading = ["dep:libloading"]
gcp = []
json = ["dep:serde_json"]
[lib]
name = "dftd3"
path = "src/lib.rs"
[[example]]
name = "energy_r2scan_d3bj"
path = "examples/energy_r2scan_d3bj.rs"
doc-scrape-examples = true
[[example]]
name = "energy_r2scan_d3zero"
path = "examples/energy_r2scan_d3zero.rs"
doc-scrape-examples = true
[[example]]
name = "gradient_r2scan_d3bj"
path = "examples/gradient_r2scan_d3bj.rs"
doc-scrape-examples = true
[[example]]
name = "test_interface"
path = "examples/test_interface.rs"
doc-scrape-examples = true
[[example]]
name = "test_parameters"
path = "examples/test_parameters.rs"
doc-scrape-examples = true
[[example]]
name = "test_parsing"
path = "examples/test_parsing.rs"
doc-scrape-examples = true
[dependencies.derive_builder]
version = "0.20"
[dependencies.libloading]
version = "0.8"
optional = true
[dependencies.serde]
version = "1.0"
features = ["derive"]
[dependencies.serde-inline-default]
version = "1.0"
[dependencies.serde_json]
version = "1.0"
optional = true
[dependencies.toml]
version = "0.8"
[dev-dependencies.approx]
version = "0.5"
[dev-dependencies.rstest]
version = "0.25"