hartree-cli 0.1.2

Command-line driver for hartree: an XYZ file plus a basis and method, to an SCF energy.
Documentation 
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# 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"
rust-version = "1.87"
name = "hartree-cli"
version = "0.1.2"
authors = ["Jiekang Tian"]
build = false
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "Command-line driver for hartree: an XYZ file plus a basis and method, to an SCF energy."
readme = false
keywords = [
    "chemistry",
    "quantum",
    "hartree-fock",
    "ccsd",
    "cli",
]
categories = [
    "command-line-utilities",
    "science",
]
license = "MIT OR Apache-2.0"
repository = "https://github.com/nmrtist/hartree"

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

[[bin]]
name = "hartree"
path = "src/main.rs"

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

[[test]]
name = "cli_b3lyp3c"
path = "tests/cli_b3lyp3c.rs"

[[test]]
name = "cli_b973c_pbeh3c"
path = "tests/cli_b973c_pbeh3c.rs"

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

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

[[test]]
name = "cli_d3"
path = "tests/cli_d3.rs"

[[test]]
name = "cli_d4"
path = "tests/cli_d4.rs"

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

[[test]]
name = "cli_dh_ri_mp2"
path = "tests/cli_dh_ri_mp2.rs"

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

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

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

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

[[test]]
name = "cli_r2scan3c"
path = "tests/cli_r2scan3c.rs"

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

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

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

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

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

[dependencies.hartree]
version = "0.1.2"

[dependencies.serde]
version = "1"
features = ["derive"]

[dependencies.serde_json]
version = "1"

[dev-dependencies.hartree]
version = "0.1.2"

[dev-dependencies.serde]
version = "1"
features = ["derive"]

[dev-dependencies.serde_json]
version = "1"