sci-form 0.4.2

# 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 = "sci-form"
version = "0.4.2"
authors = ["Sci-Form Team"]
build = false
exclude = [
    "rdkit-master/",
    "tests/fixtures/*.json",
    "data/",
    "scripts/",
    "GDB20.50000.smi",
    "docs/",
]
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "High-performance 3D molecular conformer generation using ETKDG distance geometry"
homepage = "https://sci-form.dev"
documentation = "https://docs.rs/sci-form"
readme = "README.md"
keywords = [
    "chemistry",
    "conformer",
    "3d",
    "molecule",
    "etkdg",
]
categories = [
    "science",
    "algorithms",
]
license = "MIT"
repository = "https://github.com/jigonzalez930209/sci-form"

[features]
default = ["parallel"]
parallel = ["rayon"]

[lib]
name = "sci_form"
crate-type = ["rlib"]
path = "src/lib.rs"

[[bin]]
name = "benchmark"
path = "src/bin/benchmark.rs"

[[bin]]
name = "benchmark_10k"
path = "src/bin/benchmark_10k.rs"

[[bin]]
name = "check_grad"
path = "src/bin/check_grad.rs"

[[bin]]
name = "debug_bounds_cmp"
path = "src/bin/debug_bounds_cmp.rs"

[[bin]]
name = "debug_bounds_multi"
path = "src/bin/debug_bounds_multi.rs"

[[bin]]
name = "debug_ring"
path = "src/bin/debug_ring.rs"

[[bin]]
name = "debug_torsions"
path = "src/bin/debug_torsions.rs"

[[bin]]
name = "debug_triple"
path = "src/bin/debug_triple.rs"

[[bin]]
name = "dump_attempts"
path = "src/bin/dump_attempts.rs"

[[bin]]
name = "dump_coords"
path = "src/bin/dump_coords.rs"

[[bin]]
name = "dump_graph"
path = "src/bin/dump_graph.rs"

[[bin]]
name = "fast_bench"
path = "src/bin/fast_bench.rs"

[[bin]]
name = "find_attempt"
path = "src/bin/find_attempt.rs"

[[bin]]
name = "find_real_attempt"
path = "src/bin/find_real_attempt.rs"

[[bin]]
name = "full_benchmark"
path = "src/bin/full_benchmark.rs"

[[bin]]
name = "rmsd_per_mol"
path = "src/bin/rmsd_per_mol.rs"

[[bin]]
name = "test_eigen"
path = "src/bin/test_eigen.rs"

[[bin]]
name = "trace_pipeline"
path = "src/bin/trace_pipeline.rs"

[[bin]]
name = "verify_mt"
path = "src/bin/verify_mt.rs"

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

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

[[test]]
name = "debug_4d_coords"
path = "tests/debug_4d_coords.rs"

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

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

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

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

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

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

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

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

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

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

[[test]]
name = "test_10k"
path = "tests/test_10k.rs"

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

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

[[test]]
name = "test_chembl_10k"
path = "tests/test_chembl_10k.rs"

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

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

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

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

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

[[test]]
name = "test_gdb20"
path = "tests/test_gdb20.rs"

[[test]]
name = "test_gdb20_rmsd"
path = "tests/test_gdb20_rmsd.rs"

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

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

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

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

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

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

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

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

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

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

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

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

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

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

[dependencies.nalgebra]
version = "0.32"
features = ["rand"]

[dependencies.petgraph]
version = "0.6.4"

[dependencies.rand]
version = "0.8.5"

[dependencies.rayon]
version = "1.10"
optional = true

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

[dependencies.serde_json]
version = "1.0"

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

[dev-dependencies.rayon]
version = "1.10"

[profile.release]
opt-level = 3
lto = true
strip = true