[INFO] cloning repository https://github.com/ExaPsi/IQCP
[INFO] running `Command { std: "git" "-c" "credential.helper=" "-c" "credential.helper=/workspace/cargo-home/bin/git-credential-null" "clone" "--bare" "https://github.com/ExaPsi/IQCP" "/workspace/cache/git-repos/https%3A%2F%2Fgithub.com%2FExaPsi%2FIQCP", kill_on_drop: false }`
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[INFO] running `Command { std: "git" "rev-parse" "HEAD", kill_on_drop: false }`
[INFO] [stdout] 9aba6729064b59aa76906a88a9f9660bb73fd17d
[INFO] testing ExaPsi/IQCP against try#33835004928d3bf65db4d4712e1330766263b0bd for pr-155739
[INFO] running `Command { std: "git" "clone" "/workspace/cache/git-repos/https%3A%2F%2Fgithub.com%2FExaPsi%2FIQCP" "/workspace/builds/worker-6-tc2/source", kill_on_drop: false }`
[INFO] [stderr] Cloning into '/workspace/builds/worker-6-tc2/source'...
[INFO] [stderr] done.
[INFO] removed /workspace/builds/worker-6-tc2/source/rust-toolchain.toml
[INFO] started tweaking git repo https://github.com/ExaPsi/IQCP
[INFO] finished tweaking git repo https://github.com/ExaPsi/IQCP
[INFO] tweaked toml for git repo https://github.com/ExaPsi/IQCP written to /workspace/builds/worker-6-tc2/source/Cargo.toml
[INFO] validating manifest of git repo https://github.com/ExaPsi/IQCP on toolchain 33835004928d3bf65db4d4712e1330766263b0bd
[INFO] running `Command { std: CARGO_HOME="/workspace/cargo-home" RUSTUP_HOME="/workspace/rustup-home" "/workspace/cargo-home/bin/cargo" "+33835004928d3bf65db4d4712e1330766263b0bd" "metadata" "--manifest-path" "Cargo.toml" "--no-deps", kill_on_drop: false }`
[INFO] crate git repo https://github.com/ExaPsi/IQCP already has a lockfile, it will not be regenerated
[INFO] running `Command { std: CARGO_HOME="/workspace/cargo-home" RUSTUP_HOME="/workspace/rustup-home" "/workspace/cargo-home/bin/cargo" "+33835004928d3bf65db4d4712e1330766263b0bd" "fetch" "--manifest-path" "Cargo.toml", kill_on_drop: false }`
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[INFO] [stdout] 9b28204ba239c8232e1adb96ca26f0b1c5b70a5b0663d47d6f19ae4a6dbe8960
[INFO] running `Command { std: "docker" "start" "-a" "9b28204ba239c8232e1adb96ca26f0b1c5b70a5b0663d47d6f19ae4a6dbe8960", kill_on_drop: false }`
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[INFO] [stderr]     Finished `dev` profile [unoptimized + debuginfo] target(s) in 57.04s
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[INFO] [stdout] 9b28204ba239c8232e1adb96ca26f0b1c5b70a5b0663d47d6f19ae4a6dbe8960
[INFO] running `Command { std: "docker" "create" "-v" "/var/lib/crater-agent-workspace/builds/worker-6-tc2/target:/opt/rustwide/target:rw,Z" "-v" "/var/lib/crater-agent-workspace/builds/worker-6-tc2/source:/opt/rustwide/workdir:ro,Z" "-v" "/var/lib/crater-agent-workspace/cargo-home:/opt/rustwide/cargo-home:ro,Z" "-v" "/var/lib/crater-agent-workspace/rustup-home:/opt/rustwide/rustup-home:ro,Z" "-e" "SOURCE_DIR=/opt/rustwide/workdir" "-e" "CARGO_TARGET_DIR=/opt/rustwide/target" "-e" "CARGO_INCREMENTAL=0" "-e" "RUST_BACKTRACE=full" "-e" "RUSTFLAGS=--cap-lints=forbid" "-e" "RUSTDOCFLAGS=--cap-lints=forbid" "-e" "CARGO_HOME=/opt/rustwide/cargo-home" "-e" "RUSTUP_HOME=/opt/rustwide/rustup-home" "-w" "/opt/rustwide/workdir" "-m" "1610612736" "--user" "0:0" "--network" "none" "ghcr.io/rust-lang/crates-build-env/linux@sha256:d429b63d4308055ea97f60fb1d3dfca48854a00942f1bd2ad806beaf015945ec" "/opt/rustwide/cargo-home/bin/cargo" "+33835004928d3bf65db4d4712e1330766263b0bd" "test" "--frozen" "--no-run" "--message-format=json", kill_on_drop: false }`
[INFO] [stdout] 19ee27b045ea5cb772c1f27738a29b166e4dcbfe32226083c2b0a76ece2abadf
[INFO] running `Command { std: "docker" "start" "-a" "19ee27b045ea5cb772c1f27738a29b166e4dcbfe32226083c2b0a76ece2abadf", kill_on_drop: false }`
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[INFO] [stdout] warning: unused variable: `n_occ`
[INFO] [stdout]    --> crates/qc-core/examples/collect_iteration_counts.rs:118:17
[INFO] [stdout]     |
[INFO] [stdout] 118 |             let n_occ = system.n_occ();
[INFO] [stdout]     |                 ^^^^^ help: if this is intentional, prefix it with an underscore: `_n_occ`
[INFO] [stdout]     |
[INFO] [stdout]     = note: `#[warn(unused_variables)]` (part of `#[warn(unused)]`) on by default
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: unused variable: `sj`
[INFO] [stdout]   --> crates/qc-core/examples/bench_benzene_eri.rs:46:13
[INFO] [stdout]    |
[INFO] [stdout] 46 |         for sj in 0..=si {
[INFO] [stdout]    |             ^^ help: if this is intentional, prefix it with an underscore: `_sj`
[INFO] [stdout]    |
[INFO] [stdout]    = note: `#[warn(unused_variables)]` (part of `#[warn(unused)]`) on by default
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: unused variable: `sl`
[INFO] [stdout]   --> crates/qc-core/examples/bench_benzene_eri.rs:48:21
[INFO] [stdout]    |
[INFO] [stdout] 48 |                 for sl in 0..=sk {
[INFO] [stdout]    |                     ^^ help: if this is intentional, prefix it with an underscore: `_sl`
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: unused variable: `g`
[INFO] [stdout]     --> crates/qc-core/src/dft/ks_scf.rs:3410:21
[INFO] [stdout]      |
[INFO] [stdout] 3410 |                 let g = i / (n_bf * 3);
[INFO] [stdout]      |                     ^ help: if this is intentional, prefix it with an underscore: `_g`
[INFO] [stdout]      |
[INFO] [stdout]      = note: `#[warn(unused_variables)]` (part of `#[warn(unused)]`) on by default
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: unused variable: `err`
[INFO] [stdout]    --> crates/qc-core/examples/compare_integrals.rs:213:38
[INFO] [stdout]     |
[INFO] [stdout] 213 |         for (k, iqcp_val, pyscf_val, err) in errors.iter().take(20) {
[INFO] [stdout]     |                                      ^^^ help: if this is intentional, prefix it with an underscore: `_err`
[INFO] [stdout]     |
[INFO] [stdout]     = note: `#[warn(unused_variables)]` (part of `#[warn(unused)]`) on by default
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: unused variable: `expected_deriv_i_x`
[INFO] [stdout]     --> crates/qc-core/src/integrals/eri/mod.rs:5985:13
[INFO] [stdout]      |
[INFO] [stdout] 5985 |         let expected_deriv_i_x = all_norm * deriv_old;
[INFO] [stdout]      |             ^^^^^^^^^^^^^^^^^^ help: if this is intentional, prefix it with an underscore: `_expected_deriv_i_x`
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: unused variable: `result_orig`
[INFO] [stdout]     --> crates/qc-core/src/integrals/eri/mod.rs:6621:13
[INFO] [stdout]      |
[INFO] [stdout] 6621 |         let result_orig =
[INFO] [stdout]      |             ^^^^^^^^^^^ help: if this is intentional, prefix it with an underscore: `_result_orig`
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: variable `max_t_err` is assigned to, but never used
[INFO] [stdout]    --> crates/qc-core/src/integrals/mod.rs:196:13
[INFO] [stdout]     |
[INFO] [stdout] 196 |         let mut max_t_err = 0.0_f64;
[INFO] [stdout]     |             ^^^^^^^^^^^^^
[INFO] [stdout]     |
[INFO] [stdout]     = note: consider using `_max_t_err` instead
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: variable `max_v_err` is assigned to, but never used
[INFO] [stdout]    --> crates/qc-core/src/integrals/mod.rs:197:13
[INFO] [stdout]     |
[INFO] [stdout] 197 |         let mut max_v_err = 0.0_f64;
[INFO] [stdout]     |             ^^^^^^^^^^^^^
[INFO] [stdout]     |
[INFO] [stdout]     = note: consider using `_max_v_err` instead
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: value assigned to `max_t_err` is never read
[INFO] [stdout]    --> crates/qc-core/src/integrals/mod.rs:261:9
[INFO] [stdout]     |
[INFO] [stdout] 261 |         max_t_err = (t[0] - t_ref_00).abs();
[INFO] [stdout]     |         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
[INFO] [stdout]     |
[INFO] [stdout]     = help: maybe it is overwritten before being read?
[INFO] [stdout]     = note: `#[warn(unused_assignments)]` (part of `#[warn(unused)]`) on by default
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: value assigned to `max_v_err` is never read
[INFO] [stdout]    --> crates/qc-core/src/integrals/mod.rs:262:9
[INFO] [stdout]     |
[INFO] [stdout] 262 |         max_v_err = (v[0] - v_ref_00).abs();
[INFO] [stdout]     |         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
[INFO] [stdout]     |
[INFO] [stdout]     = help: maybe it is overwritten before being read?
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: field `basis` is never read
[INFO] [stdout]    --> crates/qc-core/examples/validate_ccpvdz.rs:187:5
[INFO] [stdout]     |
[INFO] [stdout] 185 | struct RefEntry {
[INFO] [stdout]     |        -------- field in this struct
[INFO] [stdout] 186 |     molecule: &'static str,
[INFO] [stdout] 187 |     basis: &'static str,
[INFO] [stdout]     |     ^^^^^
[INFO] [stdout]     |
[INFO] [stdout]     = note: `#[warn(dead_code)]` (part of `#[warn(unused)]`) on by default
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: unused variable: `nbf_p`
[INFO] [stdout]     --> crates/qc-core/src/scf/hessian.rs:4953:21
[INFO] [stdout]      |
[INFO] [stdout] 4953 |                 let nbf_p = basis_plus.n_basis;
[INFO] [stdout]      |                     ^^^^^ help: if this is intentional, prefix it with an underscore: `_nbf_p`
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: unused variable: `name`
[INFO] [stdout]     --> crates/qc-core/src/scf/sad.rs:1233:14
[INFO] [stdout]      |
[INFO] [stdout] 1233 |         for (name, atoms, expected_n_elec) in systems {
[INFO] [stdout]      |              ^^^^ help: if this is intentional, prefix it with an underscore: `_name`
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: field `raman_activities_a4_amu` is never read
[INFO] [stdout]   --> crates/qc-core/src/golden_phase5.rs:47:9
[INFO] [stdout]    |
[INFO] [stdout] 29 |     struct GoldenPhase5 {
[INFO] [stdout]    |            ------------ field in this struct
[INFO] [stdout] ...
[INFO] [stdout] 47 |         raman_activities_a4_amu: Vec<f64>,
[INFO] [stdout]    |         ^^^^^^^^^^^^^^^^^^^^^^^
[INFO] [stdout]    |
[INFO] [stdout]    = note: `GoldenPhase5` has a derived impl for the trait `Debug`, but this is intentionally ignored during dead code analysis
[INFO] [stdout]    = note: `#[warn(dead_code)]` (part of `#[warn(unused)]`) on by default
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: fields `ir_intensity` and `raman_activity` are never read
[INFO] [stdout]   --> crates/qc-core/src/golden_phase5.rs:91:9
[INFO] [stdout]    |
[INFO] [stdout] 87 |     struct Tolerances {
[INFO] [stdout]    |            ---------- fields in this struct
[INFO] [stdout] ...
[INFO] [stdout] 91 |         ir_intensity: f64,
[INFO] [stdout]    |         ^^^^^^^^^^^^
[INFO] [stdout] 92 |         raman_activity: f64,
[INFO] [stdout]    |         ^^^^^^^^^^^^^^
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stderr]     Finished `test` profile [unoptimized + debuginfo] target(s) in 1m 57s
[INFO] running `Command { std: "docker" "inspect" "19ee27b045ea5cb772c1f27738a29b166e4dcbfe32226083c2b0a76ece2abadf", kill_on_drop: false }`
[INFO] running `Command { std: "docker" "rm" "-f" "19ee27b045ea5cb772c1f27738a29b166e4dcbfe32226083c2b0a76ece2abadf", kill_on_drop: false }`
[INFO] [stdout] 19ee27b045ea5cb772c1f27738a29b166e4dcbfe32226083c2b0a76ece2abadf
[INFO] running `Command { std: "docker" "create" "-v" "/var/lib/crater-agent-workspace/builds/worker-6-tc2/target:/opt/rustwide/target:rw,Z" "-v" "/var/lib/crater-agent-workspace/builds/worker-6-tc2/source:/opt/rustwide/workdir:ro,Z" "-v" "/var/lib/crater-agent-workspace/cargo-home:/opt/rustwide/cargo-home:ro,Z" "-v" "/var/lib/crater-agent-workspace/rustup-home:/opt/rustwide/rustup-home:ro,Z" "-e" "SOURCE_DIR=/opt/rustwide/workdir" "-e" "CARGO_TARGET_DIR=/opt/rustwide/target" "-e" "CARGO_INCREMENTAL=0" "-e" "RUST_BACKTRACE=full" "-e" "RUSTFLAGS=--cap-lints=forbid" "-e" "RUSTDOCFLAGS=--cap-lints=forbid" "-e" "CARGO_HOME=/opt/rustwide/cargo-home" "-e" "RUSTUP_HOME=/opt/rustwide/rustup-home" "-w" "/opt/rustwide/workdir" "-m" "1610612736" "--user" "0:0" "--network" "none" "ghcr.io/rust-lang/crates-build-env/linux@sha256:d429b63d4308055ea97f60fb1d3dfca48854a00942f1bd2ad806beaf015945ec" "/opt/rustwide/cargo-home/bin/cargo" "+33835004928d3bf65db4d4712e1330766263b0bd" "test" "--frozen", kill_on_drop: false }`
[INFO] [stdout] 730d09908633dcb1b7919928e6927fee8e6804e7a80f4a16ee7278a74e82caa5
[INFO] running `Command { std: "docker" "start" "-a" "730d09908633dcb1b7919928e6927fee8e6804e7a80f4a16ee7278a74e82caa5", kill_on_drop: false }`
[INFO] [stderr] warning: unused variable: `g`
[INFO] [stderr]     --> crates/qc-core/src/dft/ks_scf.rs:3410:21
[INFO] [stderr]      |
[INFO] [stderr] 3410 |                 let g = i / (n_bf * 3);
[INFO] [stderr]      |                     ^ help: if this is intentional, prefix it with an underscore: `_g`
[INFO] [stderr]      |
[INFO] [stderr]      = note: `#[warn(unused_variables)]` (part of `#[warn(unused)]`) on by default
[INFO] [stderr] 
[INFO] [stderr] warning: unused variable: `expected_deriv_i_x`
[INFO] [stderr]     --> crates/qc-core/src/integrals/eri/mod.rs:5985:13
[INFO] [stderr]      |
[INFO] [stderr] 5985 |         let expected_deriv_i_x = all_norm * deriv_old;
[INFO] [stderr]      |             ^^^^^^^^^^^^^^^^^^ help: if this is intentional, prefix it with an underscore: `_expected_deriv_i_x`
[INFO] [stderr] 
[INFO] [stderr] warning: unused variable: `result_orig`
[INFO] [stderr]     --> crates/qc-core/src/integrals/eri/mod.rs:6621:13
[INFO] [stderr]      |
[INFO] [stderr] 6621 |         let result_orig =
[INFO] [stderr]      |             ^^^^^^^^^^^ help: if this is intentional, prefix it with an underscore: `_result_orig`
[INFO] [stderr] 
[INFO] [stderr] warning: variable `max_t_err` is assigned to, but never used
[INFO] [stderr]    --> crates/qc-core/src/integrals/mod.rs:196:13
[INFO] [stderr]     |
[INFO] [stderr] 196 |         let mut max_t_err = 0.0_f64;
[INFO] [stderr]     |             ^^^^^^^^^^^^^
[INFO] [stderr]     |
[INFO] [stderr]     = note: consider using `_max_t_err` instead
[INFO] [stderr] 
[INFO] [stderr] warning: variable `max_v_err` is assigned to, but never used
[INFO] [stderr]    --> crates/qc-core/src/integrals/mod.rs:197:13
[INFO] [stderr]     |
[INFO] [stderr] 197 |         let mut max_v_err = 0.0_f64;
[INFO] [stderr]     |             ^^^^^^^^^^^^^
[INFO] [stderr]     |
[INFO] [stderr]     = note: consider using `_max_v_err` instead
[INFO] [stderr] 
[INFO] [stderr] warning: value assigned to `max_t_err` is never read
[INFO] [stderr]    --> crates/qc-core/src/integrals/mod.rs:261:9
[INFO] [stderr]     |
[INFO] [stderr] 261 |         max_t_err = (t[0] - t_ref_00).abs();
[INFO] [stderr]     |         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
[INFO] [stderr]     |
[INFO] [stderr]     = help: maybe it is overwritten before being read?
[INFO] [stderr]     = note: `#[warn(unused_assignments)]` (part of `#[warn(unused)]`) on by default
[INFO] [stderr] 
[INFO] [stderr] warning: value assigned to `max_v_err` is never read
[INFO] [stderr]    --> crates/qc-core/src/integrals/mod.rs:262:9
[INFO] [stderr]     |
[INFO] [stderr] 262 |         max_v_err = (v[0] - v_ref_00).abs();
[INFO] [stderr]     |         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
[INFO] [stderr]     |
[INFO] [stderr]     = help: maybe it is overwritten before being read?
[INFO] [stderr] 
[INFO] [stderr] warning: unused variable: `nbf_p`
[INFO] [stderr]     --> crates/qc-core/src/scf/hessian.rs:4953:21
[INFO] [stderr]      |
[INFO] [stderr] 4953 |                 let nbf_p = basis_plus.n_basis;
[INFO] [stderr]      |                     ^^^^^ help: if this is intentional, prefix it with an underscore: `_nbf_p`
[INFO] [stderr] 
[INFO] [stderr] warning: unused variable: `name`
[INFO] [stderr]     --> crates/qc-core/src/scf/sad.rs:1233:14
[INFO] [stderr]      |
[INFO] [stderr] 1233 |         for (name, atoms, expected_n_elec) in systems {
[INFO] [stderr]      |              ^^^^ help: if this is intentional, prefix it with an underscore: `_name`
[INFO] [stderr] 
[INFO] [stderr] warning: field `raman_activities_a4_amu` is never read
[INFO] [stderr]   --> crates/qc-core/src/golden_phase5.rs:47:9
[INFO] [stderr]    |
[INFO] [stderr] 29 |     struct GoldenPhase5 {
[INFO] [stderr]    |            ------------ field in this struct
[INFO] [stderr] ...
[INFO] [stderr] 47 |         raman_activities_a4_amu: Vec<f64>,
[INFO] [stderr]    |         ^^^^^^^^^^^^^^^^^^^^^^^
[INFO] [stderr]    |
[INFO] [stderr]    = note: `GoldenPhase5` has a derived impl for the trait `Debug`, but this is intentionally ignored during dead code analysis
[INFO] [stderr]    = note: `#[warn(dead_code)]` (part of `#[warn(unused)]`) on by default
[INFO] [stderr] 
[INFO] [stderr] warning: fields `ir_intensity` and `raman_activity` are never read
[INFO] [stderr]   --> crates/qc-core/src/golden_phase5.rs:91:9
[INFO] [stderr]    |
[INFO] [stderr] 87 |     struct Tolerances {
[INFO] [stderr]    |            ---------- fields in this struct
[INFO] [stderr] ...
[INFO] [stderr] 91 |         ir_intensity: f64,
[INFO] [stderr]    |         ^^^^^^^^^^^^
[INFO] [stderr] 92 |         raman_activity: f64,
[INFO] [stderr]    |         ^^^^^^^^^^^^^^
[INFO] [stderr] 
[INFO] [stderr] warning: field `basis` is never read
[INFO] [stderr]    --> crates/qc-core/examples/validate_ccpvdz.rs:187:5
[INFO] [stderr]     |
[INFO] [stderr] 185 | struct RefEntry {
[INFO] [stderr]     |        -------- field in this struct
[INFO] [stderr] 186 |     molecule: &'static str,
[INFO] [stderr] 187 |     basis: &'static str,
[INFO] [stderr]     |     ^^^^^
[INFO] [stderr]     |
[INFO] [stderr]     = note: `#[warn(dead_code)]` (part of `#[warn(unused)]`) on by default
[INFO] [stderr] 
[INFO] [stderr] warning: unused variable: `sj`
[INFO] [stderr]   --> crates/qc-core/examples/bench_benzene_eri.rs:46:13
[INFO] [stderr]    |
[INFO] [stderr] 46 |         for sj in 0..=si {
[INFO] [stderr]    |             ^^ help: if this is intentional, prefix it with an underscore: `_sj`
[INFO] [stderr]    |
[INFO] [stderr]    = note: `#[warn(unused_variables)]` (part of `#[warn(unused)]`) on by default
[INFO] [stderr] 
[INFO] [stderr] warning: unused variable: `sl`
[INFO] [stderr]   --> crates/qc-core/examples/bench_benzene_eri.rs:48:21
[INFO] [stderr]    |
[INFO] [stderr] 48 |                 for sl in 0..=sk {
[INFO] [stderr]    |                     ^^ help: if this is intentional, prefix it with an underscore: `_sl`
[INFO] [stderr] 
[INFO] [stderr] warning: `qc-core` (lib test) generated 11 warnings (run `cargo fix --lib -p qc-core --tests` to apply 5 suggestions)
[INFO] [stderr] warning: `qc-core` (example "validate_ccpvdz") generated 1 warning
[INFO] [stderr] warning: `qc-core` (example "bench_benzene_eri") generated 2 warnings (run `cargo fix --example "bench_benzene_eri" -p qc-core` to apply 2 suggestions)
[INFO] [stderr] warning: unused variable: `n_occ`
[INFO] [stderr]    --> crates/qc-core/examples/collect_iteration_counts.rs:118:17
[INFO] [stderr]     |
[INFO] [stderr] 118 |             let n_occ = system.n_occ();
[INFO] [stderr]     |                 ^^^^^ help: if this is intentional, prefix it with an underscore: `_n_occ`
[INFO] [stderr]     |
[INFO] [stderr]     = note: `#[warn(unused_variables)]` (part of `#[warn(unused)]`) on by default
[INFO] [stderr] 
[INFO] [stderr] warning: `qc-core` (example "collect_iteration_counts") generated 1 warning (run `cargo fix --example "collect_iteration_counts" -p qc-core` to apply 1 suggestion)
[INFO] [stderr] warning: unused variable: `err`
[INFO] [stderr]    --> crates/qc-core/examples/compare_integrals.rs:213:38
[INFO] [stderr]     |
[INFO] [stderr] 213 |         for (k, iqcp_val, pyscf_val, err) in errors.iter().take(20) {
[INFO] [stderr]     |                                      ^^^ help: if this is intentional, prefix it with an underscore: `_err`
[INFO] [stderr]     |
[INFO] [stderr]     = note: `#[warn(unused_variables)]` (part of `#[warn(unused)]`) on by default
[INFO] [stderr] 
[INFO] [stderr] warning: `qc-core` (example "compare_integrals") generated 1 warning (run `cargo fix --example "compare_integrals" -p qc-core` to apply 1 suggestion)
[INFO] [stderr]     Finished `test` profile [unoptimized + debuginfo] target(s) in 0.31s
[INFO] [stderr]      Running unittests src/lib.rs (/opt/rustwide/target/debug/deps/qc_core-35b2294fa6958919)
[INFO] [stdout] 
[INFO] [stdout] running 1249 tests
[INFO] [stdout] test basis::atom::tests::test_atom_clone_and_equality ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_creation_cl ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_distance ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_display ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_creation ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_distance_3d ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_from_symbol_case_insensitive ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_from_symbol_na ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_getters ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_from_symbol ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_new_angstrom ... ok
[INFO] [stdout] test basis::atom::tests::test_atomic_number_to_name ... ok
[INFO] [stdout] test basis::atom::tests::test_atomic_number_to_name_na_ar ... ok
[INFO] [stdout] test basis::atom::tests::test_atomic_number_to_symbol ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_serde ... ok
[INFO] [stdout] test basis::atom::tests::test_atomic_number_to_symbol_na_ar ... ok
[INFO] [stdout] test basis::atom::tests::test_h2_system ... ok
[INFO] [stdout] test basis::atom::tests::test_h2o_atoms ... ok
[INFO] [stdout] test basis::atom::tests::test_is_supported_element_boundary ... ok
[INFO] [stdout] test basis::atom::tests::test_atom_invalid ... ok
[INFO] [stdout] test basis::atom::tests::test_atomic_number_to_symbol_invalid ... ok
[INFO] [stdout] test basis::atom::tests::test_is_supported_element ... ok
[INFO] [stdout] test basis::atom::tests::test_symbol_to_atomic_number ... ok
[INFO] [stdout] test basis::atom::tests::test_symbol_to_atomic_number_case_insensitive ... ok
[INFO] [stdout] test basis::atom::tests::test_symbol_to_atomic_number_na_ar ... ok
[INFO] [stdout] test basis::atom::tests::test_symbol_to_atomic_number_case_insensitive_na_ar ... ok
[INFO] [stdout] test basis::atom::tests::test_symbol_to_atomic_number_unknown ... ok
[INFO] [stdout] test basis::atom::tests::test_symbol_to_atomic_number_with_whitespace ... ok
[INFO] [stdout] test basis::builtin::tests::test_321g_c ... ok
[INFO] [stdout] test basis::builtin::tests::test_321g_h ... ok
[INFO] [stdout] test basis::builtin::tests::test_321g_na ... ok
[INFO] [stdout] test basis::builtin::tests::test_321g_cl ... ok
[INFO] [stdout] test basis::builtin::tests::test_321g_si ... ok
[INFO] [stdout] test basis::builtin::tests::test_631g_c ... ok
[INFO] [stdout] test basis::builtin::tests::test_631g_h ... ok
[INFO] [stdout] test basis::builtin::tests::test_631g_na ... ok
[INFO] [stdout] test basis::builtin::tests::test_631g_p_element ... ok
[INFO] [stdout] test basis::builtin::tests::test_631gs_c ... ok
[INFO] [stdout] test basis::builtin::tests::test_631gs_cl ... ok
[INFO] [stdout] test basis::builtin::tests::test_631gs_h ... ok
[INFO] [stdout] test basis::builtin::tests::test_631gs_o ... ok
[INFO] [stdout] test basis::builtin::tests::test_631pgs_al ... ok
[INFO] [stdout] test basis::builtin::tests::test_631pgs_basis_count_h2o ... ok
[INFO] [stdout] test basis::builtin::tests::test_631pgs_ar ... ok
[INFO] [stdout] test basis::builtin::tests::test_631pgs_h ... ok
[INFO] [stdout] test basis::builtin::tests::test_631pgs_c ... ok
[INFO] [stdout] test basis::builtin::tests::test_631pgs_o ... ok
[INFO] [stdout] test basis::builtin::tests::test_631gs_si ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_c_d_exponent ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_alternate_names ... ok
[INFO] [stdout] test basis::builtin::tests::test_all_basis_sets_na_ar ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_basis_function_counts ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_c_shell_structure ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_general_contraction_exponents_match ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_h_has_p_polarization ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_h_shell_structure ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_has_d_polarization ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_in_supported_list ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_is_supported ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_na_shell_structure ... ok
[INFO] [stdout] test basis::builtin::tests::test_cl_631pgs_has_diffuse ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_loads_all_elements ... ok
[INFO] [stdout] test basis::builtin::tests::test_cl_sto3g_1s_exponent ... ok
[INFO] [stdout] test basis::builtin::tests::test_get_element_basis_case_insensitive ... ok
[INFO] [stdout] test basis::builtin::tests::test_get_element_basis_h_sto3g ... ok
[INFO] [stdout] test basis::builtin::tests::test_get_element_basis_c_sto3g ... ok
[INFO] [stdout] test basis::builtin::tests::test_get_element_basis_unsupported_element ... ok
[INFO] [stdout] test basis::builtin::tests::test_ccpvdz_unsupported_element ... ok
[INFO] [stdout] test basis::builtin::tests::test_get_element_basis_o_sto3g ... ok
[INFO] [stdout] test basis::builtin::tests::test_get_element_basis_unknown ... ok
[INFO] [stdout] test basis::builtin::tests::test_h2o_sto3g_basis_count ... ok
[INFO] [stdout] test basis::builtin::tests::test_h2o_631gs_basis_count ... ok
[INFO] [stdout] test basis::builtin::tests::test_is_supported_basis ... ok
[INFO] [stdout] test basis::builtin::tests::test_h2_sto3g_basis_count ... ok
[INFO] [stdout] test basis::builtin::tests::test_na_sto3g_shell_types ... ok
[INFO] [stdout] test basis::builtin::tests::test_si_631gs_has_d ... ok
[INFO] [stdout] test basis::builtin::tests::test_sto3g_ar ... ok
[INFO] [stdout] test basis::builtin::tests::test_s_631pgs_diffuse_exponent ... ok
[INFO] [stdout] test basis::builtin::tests::test_na_sto3g_1s_exponent ... ok
[INFO] [stdout] test basis::builtin::tests::test_si_631gs_d_exponent ... ok
[INFO] [stdout] test basis::primitives::tests::test_angular_momentum_display ... ok
[INFO] [stdout] test basis::primitives::tests::test_angular_momentum_equality_and_hash ... ok
[INFO] [stdout] test basis::builtin::tests::test_supported_basis_sets ... ok
[INFO] [stdout] test basis::builtin::tests::test_sto3g_si ... ok
[INFO] [stdout] test basis::builtin::tests::test_sto3g_cl ... ok
[INFO] [stdout] test basis::builtin::tests::test_sto3g_na ... ok
[INFO] [stdout] test basis::primitives::tests::test_angular_momentum_from_l ... ok
[INFO] [stdout] test basis::primitives::tests::test_angular_momentum_from_symbol ... ok
[INFO] [stdout] test basis::primitives::tests::test_angular_momentum_l_value ... ok
[INFO] [stdout] test basis::primitives::tests::test_angular_momentum_n_cartesian ... ok
[INFO] [stdout] test basis::primitives::tests::test_angular_momentum_n_spherical ... ok
[INFO] [stdout] test basis::primitives::tests::test_angular_momentum_symbol ... ok
[INFO] [stdout] test basis::primitives::tests::test_angular_momentum_serde ... ok
[INFO] [stdout] test basis::primitives::tests::test_carbon_sto3g_valence_primitives ... ok
[INFO] [stdout] test basis::primitives::tests::test_gaussian_primitive_creation ... ok
[INFO] [stdout] test basis::primitives::tests::test_gaussian_primitive_display ... ok
[INFO] [stdout] test basis::primitives::tests::test_gaussian_primitive_is_valid ... ok
[INFO] [stdout] test basis::primitives::tests::test_angular_momentum_spherical_vs_cartesian ... ok
[INFO] [stdout] test basis::primitives::tests::test_gaussian_primitive_copy ... ok
[INFO] [stdout] test basis::primitives::tests::test_hydrogen_sto3g_primitives ... ok
[INFO] [stdout] test basis::primitives::tests::test_gaussian_primitive_equality ... ok
[INFO] [stdout] test basis::radial::tests::test_auto_range_h_1s_sto3g ... ok
[INFO] [stdout] test basis::radial::tests::test_auto_range_tight_exponent ... ok
[INFO] [stdout] test basis::primitives::tests::test_gaussian_primitive_serde ... ok
[INFO] [stdout] test basis::radial::tests::test_d_type_zero_at_origin ... ok
[INFO] [stdout] test basis::radial::tests::test_contracted_equals_sum_p_type ... ok
[INFO] [stdout] test basis::radial::tests::test_contracted_equals_sum_of_primitives ... ok
[INFO] [stdout] test basis::radial::tests::test_auto_range_uses_most_diffuse ... ok
[INFO] [stdout] test basis::radial::tests::test_auto_range_very_diffuse ... ok
[INFO] [stdout] test basis::radial::tests::test_exponents_preserved ... ok
[INFO] [stdout] test basis::radial::tests::test_h_1s_sto3g_at_origin ... ok
[INFO] [stdout] test basis::radial::tests::test_h_1s_sto3g_at_multiple_r ... ok
[INFO] [stdout] test basis::radial::tests::test_metadata_p_type ... ok
[INFO] [stdout] test basis::radial::tests::test_normalization_matches_integral_engine ... ok
[INFO] [stdout] test basis::radial::tests::test_h_1s_sto3g_at_r1 ... ok
[INFO] [stdout] test basis::radial::tests::test_metadata_d_type ... ok
[INFO] [stdout] test basis::radial::tests::test_p_type_has_maximum ... ok
[INFO] [stdout] test basis::radial::tests::test_output_dimensions ... ok
[INFO] [stdout] test basis::radial::tests::test_h_1s_sto3g_positive ... ok
[INFO] [stdout] test basis::radial::tests::test_h_1s_sto3g_monotonic_decay ... ok
[INFO] [stdout] test basis::radial::tests::test_p_type_pyscf_crossvalidation ... ok
[INFO] [stdout] test basis::radial::tests::test_p_type_zero_at_origin ... ok
[INFO] [stdout] test basis::radial::tests::test_primitive_normalization_d_type ... ok
[INFO] [stdout] test basis::radial::tests::test_primitive_normalization_p_type ... ok
[INFO] [stdout] test basis::radial::tests::test_primitive_normalization_s_type ... ok
[INFO] [stdout] test basis::radial::tests::test_r_values_end_at_r_max ... ok
[INFO] [stdout] test basis::radial::tests::test_r_values_start_at_zero ... ok
[INFO] [stdout] test basis::shells::tests::test_contracted_shell_creation ... ok
[INFO] [stdout] test basis::shells::tests::test_h2o_sto3g_shell_structure ... ok
[INFO] [stdout] test basis::shells::tests::test_shell_clone ... ok
[INFO] [stdout] test basis::shells::tests::test_shell_coordinates ... ok
[INFO] [stdout] test basis::shells::tests::test_shell_is_valid ... ok
[INFO] [stdout] test basis::shells::tests::test_shell_display ... ok
[INFO] [stdout] test basis::radial::tests::test_serde_roundtrip ... ok
[INFO] [stdout] test basis::shells::tests::test_shell_l_value ... ok
[INFO] [stdout] test basis::radial::tests::test_r_values_uniformly_spaced ... ok
[INFO] [stdout] test basis::shells::tests::test_shell_n_basis_functions ... ok
[INFO] [stdout] test basis::radial::tests::test_raw_coefficients_preserved ... ok
[INFO] [stdout] test basis::radial::tests::test_normalization_various_alphas ... ok
[INFO] [stdout] test basis::shells::tests::test_shell_max_exponent ... ok
[INFO] [stdout] test basis::shells::tests::test_shell_n_primitives ... ok
[INFO] [stdout] test basis::shells::tests::test_shell_min_exponent ... ok
[INFO] [stdout] test basis::shells::tests::test_shell_serde ... ok
[INFO] [stdout] test basis::tests::test_basis_set_display ... ok
[INFO] [stdout] test basis::shells::tests::test_shell_type_predicates ... ok
[INFO] [stdout] test basis::tests::test_basis_set_h2o_sto3g ... ok
[INFO] [stdout] test basis::tests::test_basis_set_heh_plus_sto3g ... ok
[INFO] [stdout] test basis::tests::test_basis_set_h2_sto3g ... ok
[INFO] [stdout] test basis::tests::test_basis_set_lih_sto3g ... ok
[INFO] [stdout] test basis::tests::test_basis_set_invalid_molecule ... ok
[INFO] [stdout] test basis::tests::test_basis_set_nh3_sto3g ... ok
[INFO] [stdout] test basis::tests::test_basis_set_unknown_basis ... ok
[INFO] [stdout] test basis::tests::test_basis_set_serde ... ok
[INFO] [stdout] test basis::tests::test_golden_h2_sto3g_counts ... ok
[INFO] [stdout] test basis::tests::test_golden_h2o_sto3g_counts ... ok
[INFO] [stdout] test basis::tests::test_nuclear_repulsion_h2 ... ok
[INFO] [stdout] test basis::tests::test_nuclear_repulsion_h2o ... ok
[INFO] [stdout] test basis::tests::test_max_angular_momentum ... ok
[INFO] [stdout] test basis::tests::test_nuclear_repulsion_heh_plus ... ok
[INFO] [stdout] test basis::tests::test_shell_basis_range ... ok
[INFO] [stdout] test basis::tests::test_shells_for_atom ... ok
[INFO] [stdout] test basis::tests::test_nuclear_repulsion_lih ... ok
[INFO] [stdout] test boys::tests::test_boys_eval_many ... ok
[INFO] [stdout] test boys::tests::test_boys_eval_all ... ok
[INFO] [stdout] test basis::tests::test_nuclear_repulsion_nh3 ... ok
[INFO] [stdout] test boys::tests::test_eval_all_metrics_consistency ... ok
[INFO] [stdout] test boys::tests::test_eval_many_metrics_vary ... ok
[INFO] [stdout] test boys::tests::test_invalid_order ... ok
[INFO] [stdout] test boys::tests::test_full_reference_table ... ok
[INFO] [stdout] test boys::tests::test_get_turnover_point_public_function ... ok
[INFO] [stdout] test boys::tests::test_monotonicity_in_m ... ok
[INFO] [stdout] test boys::tests::test_near_zero_argument ... ok
[INFO] [stdout] test boys::tests::test_large_t_values ... ok
[INFO] [stdout] test boys::tests::test_recurrence_method_metrics ... ok
[INFO] [stdout] test boys::tests::test_monotonicity_in_t ... ok
[INFO] [stdout] test boys::tests::test_recurrence_regime ... ok
[INFO] [stdout] test boys::tests::test_negative_argument ... ok
[INFO] [stdout] test boys::tests::test_recurrence_relation ... ok
[INFO] [stdout] test boys::tests::test_non_negativity ... ok
[INFO] [stdout] test boys::tests::test_near_zero_method_metrics ... ok
[INFO] [stdout] test boys::tests::test_recurrence_terms_count_equals_m_plus_1 ... ok
[INFO] [stdout] test boys::tests::test_reference_m5 ... ok
[INFO] [stdout] test boys::tests::test_series_method_metrics ... ok
[INFO] [stdout] test boys::tests::test_regime_boundary_continuity ... ok
[INFO] [stdout] test boys::tests::test_reference_m0 ... ok
[INFO] [stdout] test boys::tests::test_series_terms_count_varies_with_t ... ok
[INFO] [stdout] test boys::tests::test_series_regime ... ok
[INFO] [stdout] test boys::tests::test_turnover_field_is_populated ... ok
[INFO] [stdout] test boys::tests::test_turnover_in_batch_evaluation ... ok
[INFO] [stdout] test boys::tests::test_turnover_included_in_all_methods ... ok
[INFO] [stdout] test boys::tests::test_turnover_matches_libcint_values ... ok
[INFO] [stdout] test boys::tests::test_reference_m10 ... ok
[INFO] [stdout] test boys::tests::test_zero_argument ... ok
[INFO] [stdout] test boys::tests::version_exists ... ok
[INFO] [stdout] test constants::tests::amu_to_kg_consistent ... ok
[INFO] [stdout] test constants::tests::atomic_masses_known_values ... ok
[INFO] [stdout] test constants::tests::au_polarizability_to_ang3_matches_derivation ... ok
[INFO] [stdout] test constants::tests::atomic_masses_coverage ... ok
[INFO] [stdout] test boys::tests::test_zero_method_metrics ... ok
[INFO] [stdout] test constants::tests::au_to_debye_matches_pyscf ... ok
[INFO] [stdout] test constants::tests::au_polarizability_to_ang3_matches_literature ... ok
[INFO] [stdout] test constants::tests::au_to_hz_consistent ... ok
[INFO] [stdout] test constants::tests::au_to_cm1_consistent ... ok
[INFO] [stdout] test constants::tests::au_to_kmmol_matches_literature ... ok
[INFO] [stdout] test constants::tests::au_to_kmmol_from_fundamental_constants ... ok
[INFO] [stdout] test constants::tests::bohr4_to_ang4_matches_literature ... ok
[INFO] [stdout] test constants::tests::bohr_angstrom_consistency ... ok
[INFO] [stdout] test constants::tests::bohr4_to_ang4_matches_derivation ... ok
[INFO] [stdout] test constants::tests::gas_constant_consistent ... ok
[INFO] [stdout] test constants::tests::hartree_to_joule_matches_pyscf ... ok
[INFO] [stdout] test constants::tests::bohr_si_consistent ... ok
[INFO] [stdout] test constants::tests::constants_match_pyscf_nist ... ok
[INFO] [stdout] test dft::dispersion::tests::bj_damping_f8_formula ... ok
[INFO] [stdout] test dft::dispersion::tests::bj_finite_at_zero ... ok
[INFO] [stdout] test dft::dispersion::tests::bj_asymptotic_at_large_r ... ok
[INFO] [stdout] test dft::dispersion::tests::bj_params_a1 ... ok
[INFO] [stdout] test dft::dispersion::tests::bj_damping_f6_formula ... ok
[INFO] [stdout] test constants::tests::hartree_to_wavenumber_matches_pyscf ... ok
[INFO] [stdout] test dft::dispersion::tests::c6_hh_reasonable_value ... ok
[INFO] [stdout] test dft::dispersion::tests::bj_params_a2 ... ok
[INFO] [stdout] test dft::dispersion::tests::c6_interpolation_with_gaussian_weighting ... ok
[INFO] [stdout] test dft::dispersion::tests::bj_params_s6 ... ok
[INFO] [stdout] test dft::dispersion::tests::bj_params_s8 ... ok
[INFO] [stdout] test dft::dispersion::tests::c6_cc_reasonable_value ... ok
[INFO] [stdout] test dft::dispersion::tests::c6_covalent_radii_count ... ok
[INFO] [stdout] test dft::dispersion::tests::c8_from_c6_formula ... ok
[INFO] [stdout] test dft::dispersion::tests::ch4_coordination_numbers ... ok
[INFO] [stdout] test dft::dispersion::tests::c6_covalent_radii_h ... ok
[INFO] [stdout] test dft::dispersion::tests::cn_h2o_oxygen_approximately_two ... ok
[INFO] [stdout] test dft::dispersion::tests::cn_counting_smooth ... ok
[INFO] [stdout] test dft::dispersion::tests::cn_h2_approximately_one ... ok
[INFO] [stdout] test dft::dispersion::tests::cn_saturates_for_bonded ... ok
[INFO] [stdout] test dft::dispersion::tests::cn_isolated_atom_zero ... ok
[INFO] [stdout] test dft::dispersion::tests::d3_asymptotic_r6 ... ok
[INFO] [stdout] test dft::dispersion::tests::c6_symmetric ... ok
[INFO] [stdout] test dft::dispersion::tests::d3_formula_function_exists ... ok
[INFO] [stdout] test dft::dispersion::tests::d3_energy_decreases_with_distance ... ok
[INFO] [stdout] test dft::dispersion::tests::d3_h2_negative_energy ... ok
[INFO] [stdout] test dft::dispersion::tests::d3_h2_energy_magnitude ... ok
[INFO] [stdout] test dft::dispersion::tests::d3_single_atom_zero ... ok
[INFO] [stdout] test dft::dispersion::tests::d3_symmetric_under_reordering ... ok
[INFO] [stdout] test dft::dispersion::tests::grad_correct_shape ... ok
[INFO] [stdout] test dft::dispersion::tests::grad_diatomic_antisymmetric ... ok
[INFO] [stdout] test dft::dispersion::tests::empty_molecule ... ok
[INFO] [stdout] test dft::dispersion::tests::grad_magnitude_decreases_with_distance ... ok
[INFO] [stdout] test dft::dispersion::tests::grad_h2o_finite_difference ... ok
[INFO] [stdout] test dft::dispersion::tests::grad_h2_finite_difference ... ok
[INFO] [stdout] test dft::dispersion::tests::grad_single_atom_zero ... ok
[INFO] [stdout] test dft::dispersion::tests::grad_diatomic_along_bond ... ok
[INFO] [stdout] test dft::dispersion::tests::heteronuclear_c6_data_present ... ok
[INFO] [stdout] test dft::dispersion::tests::gradient_with_larger_molecule ... ok
[INFO] [stdout] test dft::dispersion::tests::ref_h2_correct_magnitude ... ok
[INFO] [stdout] test dft::dispersion::tests::ref_h2_self_consistent ... ok
[INFO] [stdout] test dft::dispersion::tests::q_values_tabulated ... ok
[INFO] [stdout] test dft::dispersion::tests::grad_translational_invariance ... ok
[INFO] [stdout] test dft::dispersion::tests::d3_bj_damping_finite_at_zero ... ok
[INFO] [stdout] test dft::dispersion::tests::ref_h2o_correct_magnitude ... ok
[INFO] [stdout] test dft::dispersion::tests::ref_dispersion_always_stabilizing ... ok
[INFO] [stdout] test dft::functionals::tests::b3lyp_mixing_coefficients ... ok
[INFO] [stdout] test dft::functionals::tests::becke88_eps_always_negative ... ok
[INFO] [stdout] test dft::dispersion::tests::ref_h2o_pair_count ... ok
[INFO] [stdout] test dft::functionals::tests::b3lyp_trait_interface ... ok
[INFO] [stdout] test dft::functionals::tests::becke88_reduces_to_slater_at_zero_gradient ... ok
[INFO] [stdout] test dft::functionals::tests::becke88_golden_values ... ok
[INFO] [stdout] test dft::functionals::tests::becke88_trait_interface ... ok
[INFO] [stdout] test dft::functionals::tests::becke88_zero_density ... ok
[INFO] [stdout] test dft::functionals::tests::dft_functional_enum ... ok
[INFO] [stdout] test dft::functionals::tests::lyp_golden_values ... ok
[INFO] [stdout] test dft::functionals::tests::lyp_trait_interface ... ok
[INFO] [stdout] test dft::functionals::tests::lyp_zero_density ... ok
[INFO] [stdout] test dft::functionals::tests::slater_cx_constant ... ok
[INFO] [stdout] test dft::functionals::tests::slater_eps_x_always_negative ... ok
[INFO] [stdout] test dft::functionals::tests::slater_below_threshold ... ok
[INFO] [stdout] test dft::functionals::tests::b3lyp_uses_vwn5 ... ok
[INFO] [stdout] test dft::functionals::tests::lda_additivity ... ok
[INFO] [stdout] test dft::functionals::tests::lda_edge_cases ... ok
[INFO] [stdout] test dft::functionals::tests::lda_golden_values ... ok
[INFO] [stdout] test dft::functionals::tests::b3lyp_golden_values ... ok
[INFO] [stdout] test dft::functionals::tests::slater_monotonically_decreasing ... ok
[INFO] [stdout] test dft::functionals::tests::slater_four_thirds_relation ... ok
[INFO] [stdout] test dft::functionals::tests::slater_golden_values ... ok
[INFO] [stdout] test dft::functionals::tests::slater_zero_density ... ok
[INFO] [stdout] test dft::functionals::tests::slater_scaling_relationship ... ok
[INFO] [stdout] test dft::functionals::tests::slater_v_x_always_negative ... ok
[INFO] [stdout] test dft::functionals::tests::test_b3lyp_fxc ... ok
[INFO] [stdout] test dft::functionals::tests::test_becke88_fxc ... ok
[INFO] [stdout] test dft::functionals::tests::test_lda_fxc ... ok
[INFO] [stdout] test dft::functionals::tests::test_fxc_low_density_guard ... ok
[INFO] [stdout] test dft::functionals::tests::test_vwn5_fxc ... ok
[INFO] [stdout] test dft::functionals::tests::trait_hf_exchange_fraction ... ok
[INFO] [stdout] test dft::functionals::tests::slice_matches_pointwise ... ok
[INFO] [stdout] test dft::functionals::tests::test_slater_fxc ... ok
[INFO] [stdout] test dft::functionals::tests::test_fxc_finite_diff ... ok
[INFO] [stdout] test dft::functionals::tests::test_lyp_fxc ... ok
[INFO] [stdout] test dft::functionals::tests::vwn5_golden_values ... ok
[INFO] [stdout] test dft::functionals::tests::trait_name ... ok
[INFO] [stdout] test dft::functionals::tests::trait_needs_gradient ... ok
[INFO] [stdout] test dft::functionals::tests::vwn5_below_threshold ... ok
[INFO] [stdout] test dft::functionals::tests::vwn5_a_parameter ... ok
[INFO] [stdout] test dft::functionals::tests::vwn5_derivative_consistency ... ok
[INFO] [stdout] test dft::functionals::tests::vwn5_zero_density ... ok
[INFO] [stdout] test dft::functionals::tests::vwn5_eps_c_always_negative ... ok
[INFO] [stdout] test dft::functionals::tests::vwn5_q_constant ... ok
[INFO] [stdout] test dft::functionals::tests::vwn5_x_x0_constant ... ok
[INFO] [stdout] test dft::grid::tests::test_becke_single_atom ... ok
[INFO] [stdout] test dft::grid::tests::test_becke_step_function ... ok
[INFO] [stdout] test dft::grid::tests::test_becke_partition_sum_to_one ... ok
[INFO] [stdout] test dft::grid::tests::test_becke_two_atoms_midpoint ... ok
[INFO] [stdout] test dft::grid::tests::test_becke_two_atoms_near_atom_a ... ok
[INFO] [stdout] test dft::grid::tests::test_grid_structure_single_atom ... ok
[INFO] [stdout] test dft::grid::tests::test_grid_no_pruning ... ok
[INFO] [stdout] test dft::grid::tests::test_grid_weight_sum_positive ... ok
[INFO] [stdout] test dft::grid::tests::test_mura_knowles_li_scaling ... ok
[INFO] [stdout] test dft::grid::tests::test_mura_knowles_h_75_points ... ok
[INFO] [stdout] test dft::grid::tests::test_mura_knowles_monotonic ... ok
[INFO] [stdout] test dft::grid::tests::test_mura_knowles_o_pyscf_reference ... ok
[INFO] [stdout] test dft::grid::tests::test_grid_fine_quality ... ok
[INFO] [stdout] test dft::grid::tests::test_mura_knowles_pyscf_reference ... ok
[INFO] [stdout] test dft::grid::tests::test_sg1_prune_h_reduction ... ok
[INFO] [stdout] test dft::grid::tests::test_sg1_prune_near_nucleus ... ok
[INFO] [stdout] test dft::grid::tests::test_sg1_prune_no_pruning_gives_uniform ... ok
[INFO] [stdout] test dft::grid::tests::test_sg1_prune_o_pyscf_pattern ... ok
[INFO] [stdout] test dft::grid::tests::test_sg1_prune_h_pyscf_pattern ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_basis_function_normalization ... ok
[INFO] [stdout] test dft::grid::tests::test_grid_structure_h2 ... ok
[INFO] [stdout] test dft::grid::tests::test_h2o_grid_generation_performance ... ok
[INFO] [stdout] test dft::grid::tests::test_grid_structure_h2o ... ok
[INFO] [stdout] test dft::grid::tests::test_h2_integrated_density ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_b3lyp_exc_at_rhf_density ... ok
[INFO] [stdout] test dft::grid::tests::test_h2o_integrated_density ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_energy_decomposition_consistency ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_ch4_rhf_sto3g_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_grid_density_cart_vs_sph ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_grid_density_integrates_to_nelec ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_ch4_rhf_631gs_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2_b3lyp_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2_lda_631gs_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2_lda_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2_lda_iteration_count ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2_rhf_631gs_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_ch4_lda_sto3g_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_energy_decomposition_all_lda ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2_b3lyp_631gs_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_ch4_b3lyp_631gs_energy has been running for over 60 seconds
[INFO] [stdout] test dft::ks_scf::tests::test_ch4_b3lyp_sto3g_energy has been running for over 60 seconds
[INFO] [stdout] test dft::ks_scf::tests::test_ch4_lda_631gs_energy has been running for over 60 seconds
[INFO] [stdout] test dft::ks_scf::tests::test_gradient_combined_vs_orig has been running for over 60 seconds
[INFO] [stdout] test dft::ks_scf::tests::test_gradient_combined_vs_orig ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2o_b3lyp_631gs_energy has been running for over 60 seconds
[INFO] [stdout] test dft::ks_scf::tests::test_h2o_b3lyp_631gs_spherical has been running for over 60 seconds
[INFO] [stdout] test dft::ks_scf::tests::test_h2o_b3lyp_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2o_lda_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2o_lda_631gs_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2o_rhf_631gs_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2o_rhf_sto3g_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_ch4_b3lyp_sto3g_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2o_lda_631gs_spherical ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_ch4_lda_631gs_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_hf_mol_lda_sto3g_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_hf_mol_rhf_sto3g_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_hf_mol_rhf_631gs_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_level_shift_function_correctness ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_hf_mol_lda_631gs_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_method_identifier ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_hf_mol_b3lyp_sto3g_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_nh3_b3lyp_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_hf_mol_b3lyp_631gs_energy has been running for over 60 seconds
[INFO] [stdout] test dft::ks_scf::tests::test_hf_vs_dft_energy_differences has been running for over 60 seconds
[INFO] [stdout] test dft::ks_scf::tests::test_level_shift_preserves_energy has been running for over 60 seconds
[INFO] [stdout] test dft::ks_scf::tests::test_h2o_b3lyp_631gs_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_nh3_b3lyp_631gs_energy has been running for over 60 seconds
[INFO] [stdout] test dft::ks_scf::tests::test_nh3_lda_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_hf_mol_b3lyp_631gs_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_nh3_rhf_sto3g_energy ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_orbital_gradient_at_convergence ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_rhf_not_affected ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_vxc_matrix_symmetry ... ok
[INFO] [stdout] test dft::lebedev::tests::test_get_lebedev_grid_sizes ... ok
[INFO] [stdout] test dft::lebedev::tests::test_get_lebedev_grid_unsupported - should panic ... ok
[INFO] [stdout] test dft::lebedev::tests::test_lebedev_integrates_y00_squared ... ok
[INFO] [stdout] test dft::lebedev::tests::test_lebedev_integrates_y10 ... ok
[INFO] [stdout] test dft::lebedev::tests::test_lebedev_integrates_y20_squared ... ok
[INFO] [stdout] test dft::lebedev::tests::test_lebedev_unit_sphere ... ok
[INFO] [stdout] test dft::lebedev::tests::test_lebedev_weight_sums ... ok
[INFO] [stdout] test golden_phase5::tests::test_ch4_sto3g_rhf_full_pipeline ... ignored
[INFO] [stdout] test golden_phase5::tests::test_co2_sto3g_rhf_mutual_exclusion ... ignored
[INFO] [stdout] test golden_phase5::tests::test_h2_sto3g_rhf_full_pipeline ... ignored
[INFO] [stdout] test golden_phase5::tests::test_h2o_631gs_rhf_full_pipeline ... ignored
[INFO] [stdout] test golden_phase5::tests::test_h2o_sto3g_b3lyp_full_pipeline ... ignored
[INFO] [stdout] test golden_phase5::tests::test_h2o_sto3g_lda_full_pipeline ... ignored
[INFO] [stdout] test golden_phase5::tests::test_h2o_sto3g_rhf_full_pipeline ... ignored
[INFO] [stdout] test golden_phase5::tests::test_hessian_eigenvalue_determinism ... ignored
[INFO] [stdout] test golden_phase5::tests::test_hf_sto3g_rhf_full_pipeline ... ignored
[INFO] [stdout] test golden_phase5::tests::test_nh3_sto3g_rhf_full_pipeline ... ignored
[INFO] [stdout] test integrals::breakdown::tests::all_integral_types_consistent_h2o ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_e1_out_of_range_index_i ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_e2_out_of_range_index_l ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_g1_h2_0000_matches_pyscf ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_g2_h2_0011_matches_pyscf ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_g3_h2_0101_matches_pyscf ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_g4_h2o_0000_matches_pyscf ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_g5_h2o_0022_matches_pyscf ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_p1_all_contributions_finite ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_p2_all_exponents_positive ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_p3_all_t_parameters_non_negative ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_p4_permutation_symmetry_ij_swap ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_p5_permutation_symmetry_bra_ket_swap ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r10_nroots_1_for_ssss ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r11_ssss_uses_boys_method ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r12_t_parameter_positive_for_separation ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r13_p_type_uses_rys_method ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r14_rys_correct_nroots ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r15_rys_roots_bounded ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r16_rys_weights_positive ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r17_heh_plus_0000_matches_eri_get ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r18_lih_0000_matches_eri_get ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r19_h2o_0055_matches_eri_get ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r1_sum_equals_contracted_h2_0000 ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_nh3_rhf_631gs_energy ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r20_h2o_0022_p_type_matches_eri_get ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r2_contracted_matches_eri_get_0000 ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r3_contracted_matches_eri_get_0011 ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r4_contracted_matches_eri_get_0101 ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r5_sto3g_ssss_gives_81_contributions ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r6_indices_match_request ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r7_labels_populated ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r8_contributions_sorted_descending ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r9_n_primitives_correct ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_sum_invariant_all_h2_quartets ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_weighted_equals_norm_coeff_product_times_primitive ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_g1_h2_overlap_01_contracted_matches_pyscf ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_g5_h2_overlap_00_diagonal_equals_1 ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_g6_h2_kinetic_01_contracted_matches_pyscf ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_g7_h2_nuclear_01_contracted_matches_pyscf ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r10_h2o_o1s_h1s_gives_9 ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r11_lih_inner_outer_ss_gives_9 ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r12_contributions_sorted_by_magnitude_descending ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r13_integral_type_matches_request ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r14_indices_match_request ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r15_n_prim_correct ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r16_labels_populated ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r17_out_of_range_index_i ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r18_out_of_range_index_j ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r19_invalid_integral_type ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r1_sum_equals_contracted_overlap_h2 ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r20_exponents_match_basis_set ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r21_coefficients_match_basis_set ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r2_sum_equals_contracted_kinetic_h2 ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r3_sum_equals_contracted_nuclear_h2 ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r4_sum_equals_contracted_hcore_h2 ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r5_sum_equals_contracted_diagonal_overlap ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r6_sum_invariant_h2o ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r7_sum_invariant_p_type ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r8_sto3g_ss_pair_gives_9_contributions ... ok
[INFO] [stdout] test integrals::breakdown::tests::pb_r9_sto3g_ss_same_shell_gives_9 ... ok
[INFO] [stdout] test integrals::breakdown::tests::weighted_equals_norm_coefficients_times_primitive ... ok
[INFO] [stdout] test integrals::cartesian::tests::cartesian_components_all_have_correct_angular_momentum ... ok
[INFO] [stdout] test integrals::cartesian::tests::cartesian_components_angular_momentum_too_high ... ok
[INFO] [stdout] test integrals::cartesian::tests::cartesian_components_d_orbitals ... ok
[INFO] [stdout] test integrals::cartesian::tests::cartesian_components_p_orbitals ... ok
[INFO] [stdout] test integrals::cartesian::tests::cartesian_components_s_orbital ... ok
[INFO] [stdout] test integrals::cartesian::tests::cartesian_power_angular_momentum ... ok
[INFO] [stdout] test integrals::cartesian::tests::cartesian_power_decrement ... ok
[INFO] [stdout] test integrals::cartesian::tests::cartesian_power_increment ... ok
[INFO] [stdout] test integrals::cartesian::tests::cartesian_power_new ... ok
[INFO] [stdout] test integrals::cartesian::tests::n_cartesian_values ... ok
[INFO] [stdout] test integrals::breakdown::tests::eb_r21_h2o_2233_pp_pp_matches_eri_get ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_kinetic_first_deriv_ss ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_kinetic_second_deriv_finite_diff ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_kinetic_second_deriv_ss ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_nuclear_first_deriv_ss ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_nuclear_second_deriv_finite_diff ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_nh3_lda_631gs_energy has been running for over 60 seconds
[INFO] [stdout] test integrals::deriv1::tests::test_gradient_equivalence_h2o ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_nuclear_second_deriv_h2o_bra_bra_fd ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_nuclear_second_deriv_ss ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_overlap_finite_diff ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_overlap_first_deriv_sp ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_overlap_first_deriv_ss ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_overlap_second_deriv_finite_diff ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_overlap_second_deriv_pp ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_overlap_second_deriv_pp_finite_diff ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_overlap_second_deriv_sp ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_overlap_second_deriv_sp_finite_diff ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_overlap_second_deriv_ss ... ok
[INFO] [stdout] test integrals::dipole::tests::test_dipole_matrix_h2_zero_dipole_moment_component ... ok
[INFO] [stdout] test integrals::dipole::tests::test_dipole_matrix_h2o_symmetric ... ok
[INFO] [stdout] test integrals::dipole::tests::test_dipole_matrix_off_center_ss ... ok
[INFO] [stdout] test integrals::dipole::tests::test_primitive_dipole_ss_at_origin_zero ... ok
[INFO] [stdout] test integrals::dipole::tests::test_shell_dipole_first_deriv_finite_difference ... ok
[INFO] [stdout] test integrals::eri::gaussian_product_2e::tests::test_four_centers ... ok
[INFO] [stdout] test integrals::eri::gaussian_product_2e::tests::test_k_factors ... ok
[INFO] [stdout] test integrals::eri::gaussian_product_2e::tests::test_pa_qc_vectors ... ok
[INFO] [stdout] test integrals::eri::gaussian_product_2e::tests::test_same_center ... ok
[INFO] [stdout] test integrals::eri::gaussian_product_2e::tests::test_two_centers ... ok
[INFO] [stdout] test integrals::eri::htr_4d::tests::test_bra_transfer ... ok
[INFO] [stdout] test integrals::eri::htr_4d::tests::test_combined_transfer ... ok
[INFO] [stdout] test integrals::eri::htr_4d::tests::test_higher_transfer ... ok
[INFO] [stdout] test integrals::eri::htr_4d::tests::test_ket_transfer ... ok
[INFO] [stdout] test integrals::eri::htr_4d::tests::test_no_transfer_needed ... ok
[INFO] [stdout] test integrals::eri::htr_4d::tests::test_pp_case ... ok
[INFO] [stdout] test integrals::eri::htr_4d::tests::test_zero_separation ... ok
[INFO] [stdout] test integrals::eri::rys_coefficients::tests::test_coefficients_nonzero_root ... ok
[INFO] [stdout] test integrals::eri::rys_coefficients::tests::test_coefficients_symmetry ... ok
[INFO] [stdout] test integrals::eri::rys_coefficients::tests::test_coefficients_t_zero ... ok
[INFO] [stdout] test integrals::eri::rys_coefficients::tests::test_coefficients_with_different_exponents ... ok
[INFO] [stdout] test integrals::eri::rys_coefficients::tests::test_compute_t_zero_same_as_u_zero ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_8fold_symmetry ... ok
[INFO] [stdout] test integrals::deriv1::tests::test_nuclear_second_deriv_h2o_cross_center_fd ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_compressed_spherical_size_sp_only ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_compressed_spherical_diagonal_positive ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_compressed_spherical_symmetry ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_diagonal_positive ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_index_symmetry ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_aa_symmetry ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_first_derivs_match ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_h2_sto3g_finite_diff ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_hessian_symmetry ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_ket_swap_ac_is_ad ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_ket_swap_spsp ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_same_center ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_spsp ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_spsp_finite_diff_ac ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_ssss_basic ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_ssss_finite_diff_aa ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_ssss_finite_diff_ac ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_second_deriv_translational_invariance ... ok
[INFO] [stdout] test integrals::eri::tests::test_fused_derivatives_vs_primitive_eri ... ok
[INFO] [stdout] test integrals::eri::tests::test_gaussian_product_2e_different_centers ... ok
[INFO] [stdout] test integrals::eri::tests::test_gaussian_product_2e_same_center ... ok
[INFO] [stdout] test integrals::eri::tests::test_eri_compressed_spherical_size_with_d_orbitals ... ok
[INFO] [stdout] test integrals::eri::tests::test_golden_h2_sto3g_eri ... ok
[INFO] [stdout] test integrals::eri::tests::test_golden_h2o_631gs_eri ... ok
[INFO] [stdout] test integrals::eri::tests::test_golden_h2o_631gs_spherical_eri ... ignored, IQCP uses orthonormal Cartesian normalization, giving different spherical values
[INFO] [stdout] test integrals::eri::tests::test_golden_heh_plus_sto3g_eri ... ok
[INFO] [stdout] test integrals::eri::tests::test_pair_index ... ok
[INFO] [stdout] test integrals::eri::tests::test_primitive_eri_ssss_different_centers ... ok
[INFO] [stdout] test integrals::eri::tests::test_primitive_eri_ssss_same_center ... ok
[INFO] [stdout] test integrals::eri::tests::test_pyscf_comparison_single_d_shell_spherical ... ignored, IQCP uses orthonormal Cartesian normalization, giving different spherical values
[INFO] [stdout] test integrals::eri::tests::test_schwarz_inequality ... ok
[INFO] [stdout] test integrals::eri::tests::test_sp_integrals_symmetry_properties ... ok
[INFO] [stdout] test integrals::eri::tests::test_spherical_eri_dimension_reduction ... ok
[INFO] [stdout] test integrals::eri::tests::test_spherical_eri_sp_no_change ... ok
[INFO] [stdout] test integrals::eri::vrr_2d::tests::test_base_case ... ok
[INFO] [stdout] test integrals::eri::vrr_2d::tests::test_cross_term ... ok
[INFO] [stdout] test integrals::eri::vrr_2d::tests::test_first_bra_recurrence ... ok
[INFO] [stdout] test integrals::eri::vrr_2d::tests::test_first_ket_recurrence ... ok
[INFO] [stdout] test integrals::eri::vrr_2d::tests::test_full_grid ... ok
[INFO] [stdout] test integrals::eri::vrr_2d::tests::test_get_2d ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_nh3_lda_631gs_energy ... ok
[INFO] [stdout] test integrals::eri::vrr_2d::tests::test_second_ket_recurrence ... ok
[INFO] [stdout] test integrals::eri::vrr_2d::tests::test_zero_coefficients ... ok
[INFO] [stdout] test integrals::gaussian_product::tests::gaussian_product_ab_vector ... ok
[INFO] [stdout] test integrals::gaussian_product::tests::gaussian_product_equal_exponents ... ok
[INFO] [stdout] test integrals::gaussian_product::tests::gaussian_product_same_center ... ok
[INFO] [stdout] test integrals::gaussian_product::tests::gaussian_product_ss_integral_same_center ... ok
[INFO] [stdout] test integrals::gaussian_product::tests::gaussian_product_unequal_exponents ... ok
[INFO] [stdout] test integrals::hcore::tests::test_golden_h2_sto3g_hcore ... ok
[INFO] [stdout] test integrals::hcore::tests::test_golden_h2o_sto3g_hcore ... ok
[INFO] [stdout] test integrals::hcore::tests::test_hcore_diagonal_properties ... ok
[INFO] [stdout] test integrals::hcore::tests::test_hcore_equals_t_plus_v_h2 ... ok
[INFO] [stdout] test integrals::hcore::tests::test_hcore_equals_t_plus_v_h2o ... ok
[INFO] [stdout] test integrals::hcore::tests::test_hcore_h2o_matrix_size ... ok
[INFO] [stdout] test integrals::hcore::tests::test_hcore_matrix_size ... ok
[INFO] [stdout] test integrals::hcore::tests::test_hcore_matrix_symmetry ... ok
[INFO] [stdout] test integrals::hcore::tests::test_hcore_spherical_diagonal_negative ... ok
[INFO] [stdout] test integrals::eri::vrr_2d::tests::test_second_bra_recurrence ... ok
[INFO] [stdout] test integrals::hcore::tests::test_hcore_spherical_dimension_reduction_6_31g_star ... ok
[INFO] [stdout] test integrals::hcore::tests::test_hcore_spherical_no_change_for_sp_only ... ok
[INFO] [stdout] test integrals::hcore::tests::test_hcore_spherical_equals_t_plus_v_spherical ... ok
[INFO] [stdout] test integrals::kinetic::tests::test_golden_h2_sto3g_kinetic ... ok
[INFO] [stdout] test integrals::kinetic::tests::test_golden_h2o_sto3g_kinetic ... ok
[INFO] [stdout] test integrals::kinetic::tests::test_kinetic_1d_ss ... ok
[INFO] [stdout] test integrals::kinetic::tests::test_kinetic_1d_with_angular_momentum ... ok
[INFO] [stdout] test integrals::kinetic::tests::test_kinetic_integral_scaling ... ok
[INFO] [stdout] test integrals::kinetic::tests::test_kinetic_matrix_positive_diagonal ... ok
[INFO] [stdout] test integrals::kinetic::tests::test_kinetic_matrix_symmetry ... ok
[INFO] [stdout] test integrals::kinetic::tests::test_primitive_kinetic_positive_definite ... ok
[INFO] [stdout] test integrals::kinetic::tests::test_primitive_kinetic_ss_same_center ... ok
[INFO] [stdout] test integrals::hcore::tests::test_hcore_spherical_symmetry ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_golden_h2_sto3g_nuclear ... ok
[INFO] [stdout] test integrals::kinetic::tests::test_shell_kinetic_same_center ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_nuclear_auxiliary_different_center ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_nuclear_auxiliary_same_center ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_nuclear_integral_distance_dependence ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_nuclear_integral_scaling_with_charge ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_nuclear_matrix_all_negative_diagonal ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_nuclear_matrix_symmetry ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_primitive_nuclear_is_negative ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_primitive_nuclear_ss_nucleus_displaced ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_primitive_nuclear_ss_same_center ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_shell_nuclear_same_center ... ok
[INFO] [stdout] test integrals::overlap::tests::test_double_factorial ... ok
[INFO] [stdout] test integrals::overlap::tests::test_gaussian_int_values ... ok
[INFO] [stdout] test integrals::overlap::tests::test_golden_h2_sto3g_overlap ... ok
[INFO] [stdout] test integrals::overlap::tests::test_golden_h2o_sto3g_overlap ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_1d_pp ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_1d_ps ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_1d_sp ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_1d_ss ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_matrix_normalized_diagonal ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_matrix_positive_definite ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_matrix_symmetry ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_spherical_dimension_reduction ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_spherical_no_change_for_sp_only ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_spherical_positive_diagonal ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_spherical_symmetry ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_vs_distance_empty_input ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_vs_distance_h_h_sto3g_golden ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_vs_distance_h_he_sto3g_golden ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_vs_distance_h_he_symmetry ... ok
[INFO] [stdout] test integrals::nuclear::tests::test_golden_h2o_sto3g_nuclear ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_vs_distance_monotonic_decrease ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_vs_distance_non_negative ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_vs_distance_output_length ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_vs_distance_pairwise_symmetry ... ok
[INFO] [stdout] test integrals::overlap::tests::test_overlap_vs_distance_self_overlap_r0 ... ok
[INFO] [stdout] test integrals::overlap::tests::test_primitive_overlap_ss_different_centers ... ok
[INFO] [stdout] test integrals::overlap::tests::test_primitive_overlap_ss_same_center ... ok
[INFO] [stdout] test integrals::overlap::tests::test_shell_overlap_same_center ... ok
[INFO] [stdout] test integrals::overlap::tests::test_shell_renorm_h_631g_outer ... ok
[INFO] [stdout] test integrals::spherical::tests::test_cart2sph_d_coefficients ... ok
[INFO] [stdout] test integrals::overlap::tests::test_shell_renorm_h_631g_inner ... ok
[INFO] [stdout] test integrals::spherical::tests::test_cart2sph_d_orthogonality ... ok
[INFO] [stdout] test integrals::spherical::tests::test_eri_transform_identity ... ok
[INFO] [stdout] test integrals::spherical::tests::test_eri_transform_d_d_d_d ... ok
[INFO] [stdout] test integrals::spherical::tests::test_eri_transform_mixed_sp ... ok
[INFO] [stdout] test integrals::spherical::tests::test_n_spherical ... ok
[INFO] [stdout] test integrals::spherical::tests::test_one_electron_transform_d_d ... ok
[INFO] [stdout] test integrals::spherical::tests::test_eri_transform_with_d_orbital ... ok
[INFO] [stdout] test integrals::spherical::tests::test_one_electron_transform_d_d_trace_preserved ... ok
[INFO] [stdout] test integrals::spherical::tests::test_one_electron_transform_p_p ... ok
[INFO] [stdout] test integrals::spherical::tests::test_one_electron_transform_s_d ... ok
[INFO] [stdout] test integrals::spherical::tests::test_one_electron_transform_s_s ... ok
[INFO] [stdout] test integrals::spherical::tests::test_spherical_transform_d_dz2 ... ok
[INFO] [stdout] test integrals::spherical::tests::test_spherical_transform_d_orbital ... ok
[INFO] [stdout] test integrals::spherical::tests::test_spherical_transform_d_traceless ... ok
[INFO] [stdout] test integrals::spherical::tests::test_spherical_transform_p_orbital ... ok
[INFO] [stdout] test integrals::spherical::tests::test_spherical_transform_s_orbital ... ok
[INFO] [stdout] test integrals::spherical::tests::test_one_electron_transform_d_d_symmetry ... ok
[INFO] [stdout] test integrals::tests::max_angular_momentum_supports_d_orbitals ... ok
[INFO] [stdout] test integrals::tests::version_is_valid ... ok
[INFO] [stdout] test ir::tests::test_compute_dipole_derivatives_missing_cphf ... ok
[INFO] [stdout] test ir::tests::test_compute_dipole_derivatives_size_mismatch ... ok
[INFO] [stdout] test integrals::tests::diagnostic_h2o_sto3g_integral_accuracy ... ok
[INFO] [stdout] test ir::tests::test_compute_dipole_moment_ch4_zero ... ok
[INFO] [stdout] test ir::tests::test_compute_dipole_moment_h2_zero ... ok
[INFO] [stdout] test ir::tests::test_compute_dipole_moment_h2o_vs_pyscf ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_h2o_b3lyp_631gs_spherical ... ok
[INFO] [stdout] test ir::tests::test_compute_dipole_moment_co2_zero ... ok
[INFO] [stdout] test integrals::eri::tests::test_golden_c2h4_631gs_eri ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_hf_vs_dft_energy_differences ... ok
[INFO] [stdout] test ir::tests::test_ir_intensities_h2_zero ... ok
[INFO] [stdout] test ir::tests::test_dipole_derivatives_h2o_translational_invariance ... ok
[INFO] [stdout] test ir::tests::test_dipole_derivatives_h2o_vs_pyscf has been running for over 60 seconds
[INFO] [stdout] test ir::tests::test_dipole_derivatives_h2o_vs_pyscf ... ok
[INFO] [stdout] test optimizer::tests::test_angle_180_degrees ... ok
[INFO] [stdout] test optimizer::tests::test_angle_90_degrees ... ok
[INFO] [stdout] test optimizer::tests::test_bfgs_hessian_update ... ok
[INFO] [stdout] test optimizer::tests::test_bmatrix_h2_gradient_transform ... ok
[INFO] [stdout] test optimizer::tests::test_bmatrix_roundtrip_gradient ... ok
[INFO] [stdout] test optimizer::tests::test_bond_length ... ok
[INFO] [stdout] test ir::tests::test_ir_intensities_ch4_a1_inactive has been running for over 60 seconds
[INFO] [stdout] test ir::tests::test_ir_intensities_co2_mutual_exclusion has been running for over 60 seconds
[INFO] [stdout] test ir::tests::test_ir_intensities_h2o_dipole_moment_also_matches has been running for over 60 seconds
[INFO] [stdout] test ir::tests::test_ir_intensities_h2o_dipole_moment_also_matches ... ok
[INFO] [stdout] test ir::tests::test_ir_intensities_h2o_rhf_vs_pyscf has been running for over 60 seconds
[INFO] [stdout] test ir::tests::test_ir_intensities_h2o_rhf_vs_pyscf ... ok
[INFO] [stdout] test optimizer::tests::test_convergence_requires_both_criteria ... ok
[INFO] [stdout] test optimizer::tests::test_default_config ... ok
[INFO] [stdout] test optimizer::tests::test_detect_connectivity_h2 ... ok
[INFO] [stdout] test optimizer::tests::test_detect_connectivity_h2o ... ok
[INFO] [stdout] test optimizer::tests::test_detect_connectivity_nh3 ... ok
[INFO] [stdout] test optimizer::tests::test_h2_rhf_sto3g_optimization ... ok
[INFO] [stdout] test optimizer::tests::test_h2_rhf_sto3g_trajectory ... ok
[INFO] [stdout] test optimizer::tests::test_h2_uses_cartesian_fallback ... ok
[INFO] [stdout] test optimizer::tests::test_c2h4_b3lyp_sto3g_optimization has been running for over 60 seconds
[INFO] [stdout] test optimizer::tests::test_h2o_internal_coords_optimization ... ok
[INFO] [stdout] test optimizer::tests::test_h2o_rhf_sto3g_optimization ... ok
[INFO] [stdout] test optimizer::tests::test_lbfgs_curvature_condition ... ok
[INFO] [stdout] test optimizer::tests::test_lbfgs_direction_with_history ... ok
[INFO] [stdout] test optimizer::tests::test_lbfgs_first_step_steepest_descent ... ok
[INFO] [stdout] test optimizer::tests::test_lbfgs_history_capacity ... ok
[INFO] [stdout] test optimizer::tests::test_lbfgs_history_clear ... ok
[INFO] [stdout] test optimizer::tests::test_max_steps_respected ... ok
[INFO] [stdout] test optimizer::tests::test_model_hessian_h2o ... ok
[INFO] [stdout] test optimizer::tests::test_progress_callback ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_nh3_b3lyp_631gs_energy ... ok
[INFO] [stdout] test optimizer::tests::test_unconverged_reports_gracefully ... ok
[INFO] [stdout] test orbital::density::tests::test_density_decay_at_distance ... ok
[INFO] [stdout] test orbital::density::tests::test_density_non_negativity ... ok
[INFO] [stdout] test orbital::density::tests::test_empty_basis ... ok
[INFO] [stdout] test orbital::density::tests::test_grid_metadata_correct ... ok
[INFO] [stdout] test orbital::density::tests::test_h2_density_at_atom1 ... ok
[INFO] [stdout] test orbital::density::tests::test_h2_density_at_atom2 ... ok
[INFO] [stdout] test orbital::density::tests::test_h2_density_at_midpoint ... ok
[INFO] [stdout] test orbital::density::tests::test_h2_density_off_axis ... ok
[INFO] [stdout] test orbital::density::tests::test_h2_integrated_density ... ok
[INFO] [stdout] test orbital::density::tests::test_h2_symmetry_about_midpoint ... ok
[INFO] [stdout] test orbital::density::tests::test_h2o_density_general_point ... ok
[INFO] [stdout] test orbital::density::tests::test_h2o_density_near_h1 ... ok
[INFO] [stdout] test orbital::density::tests::test_h2o_density_near_oxygen ... ok
[INFO] [stdout] test orbital::density::tests::test_h2o_density_off_axis ... ok
[INFO] [stdout] test optimizer::tests::test_c2h6_rhf_sto3g_optimization has been running for over 60 seconds
[INFO] [stdout] test orbital::density::tests::test_h2o_integrated_density ... ok
[INFO] [stdout] test orbital::density::tests::test_invalid_grid_dims ... ok
[INFO] [stdout] test orbital::density::tests::test_wrong_density_matrix_size ... ok
[INFO] [stdout] test orbital::density::tests::test_zero_spacing ... ok
[INFO] [stdout] test orbital::grid::tests::test_auto_grid_bounds_h2 ... ok
[INFO] [stdout] test orbital::grid::tests::test_auto_grid_bounds_h2o ... ok
[INFO] [stdout] test orbital::grid::tests::test_cartesian_norm_d_type ... ok
[INFO] [stdout] test orbital::grid::tests::test_cartesian_norm_p_type ... ok
[INFO] [stdout] test orbital::grid::tests::test_cartesian_norm_s_type ... ok
[INFO] [stdout] test orbital::grid::tests::test_coefficient_length_mismatch ... ok
[INFO] [stdout] test orbital::grid::tests::test_h2_norm_squared_integral ... ok
[INFO] [stdout] test orbital::grid::tests::test_h2_sigma_g_far_point ... ok
[INFO] [stdout] test orbital::grid::tests::test_h2_sigma_g_general_point ... ok
[INFO] [stdout] test orbital::grid::tests::test_h2_sigma_g_negative_z ... ok
[INFO] [stdout] test orbital::grid::tests::test_h2_sigma_g_off_axis ... ok
[INFO] [stdout] test orbital::grid::tests::test_h2_sigma_g_on_atom ... ok
[INFO] [stdout] test orbital::grid::tests::test_h2_sigma_g_point_values ... ok
[INFO] [stdout] test orbital::grid::tests::test_h2o_homo_at_x_axis ... ok
[INFO] [stdout] test orbital::grid::tests::test_h2o_homo_on_yz_plane ... ok
[INFO] [stdout] test orbital::grid::tests::test_h2o_mo3_general_point ... ok
[INFO] [stdout] test orbital::grid::tests::test_h2o_mo3_mixed_character ... ok
[INFO] [stdout] test orbital::grid::tests::test_invalid_grid_dimension ... ok
[INFO] [stdout] test orbital::grid::tests::test_invalid_grid_spacing ... ok
[INFO] [stdout] test orbital::grid::tests::test_mo_grid_result_metadata ... ok
[INFO] [stdout] test orbital::grid::tests::test_screening_very_far_point ... ok
[INFO] [stdout] test orbital::marching_cubes::tests::test_determinism ... ok
[INFO] [stdout] test orbital::marching_cubes::tests::test_dual_isosurface ... ok
[INFO] [stdout] test orbital::marching_cubes::tests::test_empty_all_above ... ok
[INFO] [stdout] test orbital::marching_cubes::tests::test_empty_all_below ... ok
[INFO] [stdout] test orbital::marching_cubes::tests::test_index_validity ... ok
[INFO] [stdout] test orbital::marching_cubes::tests::test_normals_point_outward_for_gaussian ... ok
[INFO] [stdout] test orbital::marching_cubes::tests::test_result_serializable ... ok
[INFO] [stdout] test orbital::marching_cubes::tests::test_single_corner ... ok
[INFO] [stdout] test orbital::marching_cubes::tests::test_sphere_isosurface ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_all_18_elements_load ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_beyond_rmax_returns_zero ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_compute_difference_density_conservation ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_density_monotonically_decreasing_far_from_nucleus ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_density_non_negative ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_difference_density_accumulation_depletion ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_difference_density_identical_grids ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_difference_density_size_mismatch ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_electron_counts_correct ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_empty_profile_returns_zero ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_evaluate_at_grid_points ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_h2_behind_nuclei_golden ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_h2_difference_density_accumulation_at_midpoint ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_h2_difference_density_depletion_at_nuclei ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_h2_difference_density_symmetry ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_h2_off_axis_golden ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_h2_promolecule_golden_values ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_helium_density_at_origin ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_hydrogen_density_at_0p7 ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_hydrogen_density_at_1p0 ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_hydrogen_density_at_origin ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_interpolation_quarter_points ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_linear_interpolation_midpoints ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_negative_r_returns_zero ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_oxygen_density_at_origin ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_promolecule_h2_at_midpoint ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_promolecule_h2_at_nuclei ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_promolecule_h2_symmetry ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_promolecule_invalid_element ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_promolecule_invalid_grid_dims ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_promolecule_invalid_spacing ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_promolecule_single_h_at_origin ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_unsupported_elements_detects_invalid ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_unsupported_elements_empty_for_valid ... ok
[INFO] [stdout] test orbital::promolecule::tests::test_z_out_of_range_returns_none ... ok
[INFO] [stdout] test population::tests::test_error_basis_count_mismatch ... ok
[INFO] [stdout] test population::tests::test_error_dimension_mismatch ... ok
[INFO] [stdout] test population::tests::test_h2_symmetric_charges ... ok
[INFO] [stdout] test population::tests::test_h2o_lowdin_charges ... ok
[INFO] [stdout] test population::tests::test_h2o_mulliken_charges ... ok
[INFO] [stdout] test population::tests::test_h2o_populations ... ok
[INFO] [stdout] test ir::tests::test_ir_intensities_ch4_a1_inactive ... ok
[INFO] [stdout] test population::tests::test_single_atom_identity_overlap ... ok
[INFO] [stdout] test raman::tests::test_charge_center_co2_at_origin ... ok
[INFO] [stdout] test raman::tests::test_charge_center_h2_symmetric ... ok
[INFO] [stdout] test raman::tests::test_charge_center_h2o_manual ... ok
[INFO] [stdout] test population::tests::test_performance ... ok
[INFO] [stdout] test raman::tests::test_compute_field_cphf_missing_cphf_data ... ok
[INFO] [stdout] test raman::tests::test_compute_field_cphf_h2_converges ... ok
[INFO] [stdout] test raman::tests::test_compute_polarizability_h2_symmetric ... ok
[INFO] [stdout] test optimizer::tests::test_si_gap1_h2o_b3lyp_631gs_optimization has been running for over 60 seconds
[INFO] [stdout] test raman::tests::test_compute_polarizability_ch4_isotropic has been running for over 60 seconds
[INFO] [stdout] test raman::tests::test_compute_polarizability_h2o_vs_pyscf has been running for over 60 seconds
[INFO] [stdout] test raman::tests::test_compute_polarizability_h2o_vs_pyscf ... ok
[INFO] [stdout] test raman::tests::test_compute_raman_activities_h2o_vs_pyscf has been running for over 60 seconds
[INFO] [stdout] test raman::tests::test_compute_raman_activities_h2o_vs_pyscf ... ok
[INFO] [stdout] test raman::tests::test_compute_polarizability_ch4_isotropic ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_level_shift_preserves_energy ... ok
[INFO] [stdout] test raman::tests::test_compute_raman_h2_active ... ok
[INFO] [stdout] test raman::tests::test_depolarization_ratio_range ... ok
[INFO] [stdout] test raman::tests::test_polar_deriv_analytical_vs_fd_h2 ... ok
[INFO] [stdout] test optimizer::tests::test_si_gap1_h2o_b3lyp_631gs_optimization ... ok
[INFO] [stdout] test raman::tests::test_polar_deriv_tensor_layout_round_trip ... ok
[INFO] [stdout] test raman::tests::test_polar_deriv_tensor_symmetrize_de ... ok
[INFO] [stdout] test raman::tests::test_raman_activities_non_negative ... ok
[INFO] [stdout] test raman::tests::test_raman_sign_invariance ... ok
[INFO] [stdout] test rys::tests::test_consistency_across_t ... ok
[INFO] [stdout] test rys::tests::test_error_curve_accuracy ... ok
[INFO] [stdout] test rys::tests::test_error_curve_all_orders ... ok
[INFO] [stdout] test rys::tests::test_error_curve_basic ... ok
[INFO] [stdout] test rys::tests::test_error_curve_debug_values ... ok
[INFO] [stdout] test rys::tests::test_error_curve_invalid_n ... ok
[INFO] [stdout] test rys::tests::test_error_curve_large_t ... ok
[INFO] [stdout] test rys::tests::test_error_curve_negative_t ... ok
[INFO] [stdout] test rys::tests::test_error_curve_numerical_behavior ... ok
[INFO] [stdout] test rys::tests::test_error_curve_performance ... ok
[INFO] [stdout] test rys::tests::test_error_curve_single_order ... ok
[INFO] [stdout] test rys::tests::test_error_curve_t_zero ... ok
[INFO] [stdout] test rys::tests::test_golden_moment_reconstruction_tolerance ... ok
[INFO] [stdout] test rys::tests::test_golden_order_1 ... ok
[INFO] [stdout] test rys::tests::test_golden_roots_in_unit_interval ... ok
[INFO] [stdout] test rys::tests::test_golden_weight_sum_equals_f0 ... ok
[INFO] [stdout] test rys::tests::test_golden_weights_positive ... ok
[INFO] [stdout] test rys::tests::test_invalid_order_too_large ... ok
[INFO] [stdout] test rys::tests::test_invalid_order_zero ... ok
[INFO] [stdout] test rys::tests::test_large_t ... ok
[INFO] [stdout] test rys::tests::test_moderate_t ... ok
[INFO] [stdout] test rys::tests::test_moment_reconstruction ... ok
[INFO] [stdout] test rys::tests::test_negative_t ... ok
[INFO] [stdout] test rys::tests::test_reference_nroots_1_t_1 ... ok
[INFO] [stdout] test rys::tests::test_reference_nroots_3_t_5 ... ok
[INFO] [stdout] test rys::tests::test_roots_sorted ... ok
[INFO] [stdout] test rys::tests::test_roots_strictly_increasing ... ok
[INFO] [stdout] test rys::tests::test_rys_roots_many ... ok
[INFO] [stdout] test rys::tests::test_schmidt_basic ... ok
[INFO] [stdout] test rys::tests::test_single_root ... ok
[INFO] [stdout] test rys::tests::test_small_t ... ok
[INFO] [stdout] test rys::tests::test_t_zero ... ok
[INFO] [stdout] test rys::tests::test_three_roots ... ok
[INFO] [stdout] test rys::tests::test_two_roots ... ok
[INFO] [stdout] test rys::tests::test_various_nroots ... ok
[INFO] [stdout] test rys::tests::test_version_exists ... ok
[INFO] [stdout] test rys::tests::test_weight_sum ... ok
[INFO] [stdout] test scf::cphf::tests::test_cphf_batched_vs_individual ... ok
[INFO] [stdout] test scf::cphf::tests::test_cphf_dft_vind_framework ... ok
[INFO] [stdout] test scf::cphf::tests::test_cphf_h2_occupied_block ... ok
[INFO] [stdout] test scf::cphf::tests::test_cphf_h2_sto3g_convergence ... ok
[INFO] [stdout] test raman::tests::test_compute_raman_ch4_a1_symmetric has been running for over 60 seconds
[INFO] [stdout] test raman::tests::test_compute_raman_co2_mutual_exclusion has been running for over 60 seconds
[INFO] [stdout] test scf::cphf::tests::test_cphf_h2o_631gs_convergence ... ok
[INFO] [stdout] test scf::cphf::tests::test_cphf_h2o_sto3g_convergence ... ok
[INFO] [stdout] test scf::cphf::tests::test_cphf_nos1_h2 ... ok
[INFO] [stdout] test scf::cphf::tests::test_krylov_multiple_roots ... ok
[INFO] [stdout] test scf::cphf::tests::test_krylov_simple_system ... ok
[INFO] [stdout] test scf::fock::tests::test_all_elements_finite ... ok
[INFO] [stdout] test scf::fock::tests::test_correct_dimensions ... ok
[INFO] [stdout] test scf::fock::tests::test_coulomb_energy_positive ... ok
[INFO] [stdout] test scf::fock::tests::test_density_matches_pyscf ... ok
[INFO] [stdout] test scf::fock::tests::test_exchange_energy_positive ... ok
[INFO] [stdout] test scf::fock::tests::test_f_equals_hcore_plus_g ... ok
[INFO] [stdout] test scf::fock::tests::test_f_matches_build_fock ... ok
[INFO] [stdout] test scf::fock::tests::test_f_matrix_matches_pyscf ... ok
[INFO] [stdout] test scf::fock::tests::test_g_equals_j_minus_half_k ... ok
[INFO] [stdout] test scf::fock::tests::test_g_matrix_matches_pyscf ... ok
[INFO] [stdout] test scf::fock::tests::test_j_diagonal_non_negative ... ok
[INFO] [stdout] test scf::fock::tests::test_j_matrix_matches_pyscf ... ok
[INFO] [stdout] test scf::fock::tests::test_j_matrix_symmetry ... ok
[INFO] [stdout] test scf::fock::tests::test_k_matrix_matches_pyscf ... ok
[INFO] [stdout] test scf::fock::tests::test_k_matrix_symmetry ... ok
[INFO] [stdout] test scf::fock::tests::test_labels_correct_count ... ok
[INFO] [stdout] test scf::gradient::tests::test_analytical_derivative_integrals_vs_fd_h2 ... ok
[INFO] [stdout] test scf::gradient::tests::test_analytical_vs_finite_difference_h2 ... ok
[INFO] [stdout] test scf::gradient::tests::test_b3lyp_gradient_differs_from_lda ... ok
[INFO] [stdout] test raman::tests::test_polar_deriv_analytical_vs_fd_h2o has been running for over 60 seconds
[INFO] [stdout] test scf::gradient::tests::test_ch4_631gs_eri_gradient_timing has been running for over 60 seconds
[INFO] [stdout] test scf::gradient::tests::test_ch4_631gs_eri_gradient_timing ... FAILED
[INFO] [stdout] test scf::gradient::tests::test_d3bj_gradient_changes_total ... ok
[INFO] [stdout] test scf::gradient::tests::test_d3bj_gradient_small_magnitude ... ok
[INFO] [stdout] test raman::tests::test_polar_deriv_analytical_vs_fd_h2o ... ok
[INFO] [stdout] test scf::gradient::tests::test_energy_weighted_density_h2_symmetry ... ok
[INFO] [stdout] test scf::gradient::tests::test_energy_weighted_density_h2_trace_identity ... ok
[INFO] [stdout] test scf::gradient::tests::test_energy_weighted_density_h2o_trace_identity ... ok
[INFO] [stdout] test scf::gradient::tests::test_evaluate_basis_third_deriv_vs_fd ... ok
[INFO] [stdout] test scf::gradient::tests::test_h2_b3lyp_diatomic_symmetry ... ok
[INFO] [stdout] test scf::gradient::tests::test_h2_b3lyp_gradient_vs_pyscf ... ok
[INFO] [stdout] test scf::gradient::tests::test_h2_gradient_vs_pyscf ... ok
[INFO] [stdout] test scf::gradient::tests::test_h2_lda_diatomic_symmetry ... ok
[INFO] [stdout] test scf::gradient::tests::test_h2_lda_gradient_vs_pyscf ... ok
[INFO] [stdout] test scf::gradient::tests::test_d3bj_translational_invariance ... ok
[INFO] [stdout] test scf::gradient::tests::test_h2o_b3lyp_gradient_performance ... ok
[INFO] [stdout] test scf::gradient::tests::test_h2o_gradient_performance ... ok
[INFO] [stdout] test optimizer::tests::test_c2h6_rhf_sto3g_optimization ... ok
[INFO] [stdout] test scf::gradient::tests::test_h2o_gradient_vs_pyscf ... ok
[INFO] [stdout] test scf::gradient::tests::test_lda_gradient_differs_from_rhf ... ok
[INFO] [stdout] test scf::gradient::tests::test_h2o_b3lyp_gradient_vs_pyscf ... ok
[INFO] [stdout] test scf::gradient::tests::test_nuclear_repulsion_gradient_h2 ... ok
[INFO] [stdout] test scf::gradient::tests::test_nuclear_repulsion_gradient_translational_invariance ... ok
[INFO] [stdout] test scf::gradient::tests::test_nh3_gradient_vs_pyscf ... ok
[INFO] [stdout] test scf::gradient::tests::test_translational_invariance_h2 ... ok
[INFO] [stdout] test scf::gradient::tests::test_self_consistency_h2_lda ... ok
[INFO] [stdout] test scf::gradient::tests::test_translational_invariance_h2_lda ... ok
[INFO] [stdout] test scf::gradient::tests::test_translational_invariance_h2_b3lyp ... ok
[INFO] [stdout] test scf::gradient::tests::test_h2o_lda_gradient_vs_pyscf ... ok
[INFO] [stdout] test scf::gradient::tests::test_translational_invariance_h2o ... ok
[INFO] [stdout] test scf::gradient::tests::test_translational_invariance_h2o_lda ... ok
[INFO] [stdout] test scf::hessian::tests::export_h2o_lda_grid_for_pyscf ... ok
[INFO] [stdout] test scf::gradient::tests::test_translational_invariance_nh3 ... ok
[INFO] [stdout] test scf::hessian::tests::test_ao_to_mo_dimensions ... ok
[INFO] [stdout] test scf::gradient::tests::test_translational_invariance_h2o_b3lyp ... ok
[INFO] [stdout] test scf::hessian::tests::test_ao_to_mo_transformation ... ok
[INFO] [stdout] test scf::hessian::tests::test_cphf_correction_h2 ... ok
[INFO] [stdout] test scf::hessian::tests::test_ao_to_mo_h2o ... ok
[INFO] [stdout] test dft::ks_scf::tests::test_ch4_b3lyp_631gs_energy ... ok
[INFO] [stdout] test scf::hessian::tests::export_h2o_lda_state_for_pyscf ... ok
[INFO] [stdout] test scf::hessian::tests::test_dft_b3lyp_xc_total_vs_pyscf ... ok
[INFO] [stdout] test scf::hessian::tests::test_dft_hessian_h2o_b3lyp_vs_pyscf has been running for over 60 seconds
[INFO] [stdout] test scf::hessian::tests::test_dft_hessian_h2o_lda_vs_pyscf has been running for over 60 seconds
[INFO] [stdout] test scf::hessian::tests::test_dft_lda_skeleton_only_vs_pyscf has been running for over 60 seconds
[INFO] [stdout] test scf::hessian::tests::test_dft_lda_skeleton_only_vs_pyscf ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_h1_finite_diff_h2 ... ok
[INFO] [stdout] test scf::hessian::tests::test_dft_lda_xc_parts_vs_pyscf has been running for over 60 seconds
[INFO] [stdout] test raman::tests::test_compute_raman_ch4_a1_symmetric ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_h1_h2_dimensions ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_h1_h2_nonzero ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_h1_finite_diff_h2o ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_h1_h2o_dimensions ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_h1_symmetry ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_h1_translational_invariance ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_h1_vs_pyscf ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_s1_finite_difference ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_s1_h2_dimensions ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_s1_h2_symmetry ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_s1_h2_translational_invariance ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_s1_h2_z_nonzero ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_s1_h2o_finite_difference ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_s1_h2o_symmetry ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_s1_h2o_translational_invariance ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_s1_vs_pyscf ... ok
[INFO] [stdout] test scf::hessian::tests::test_nuclear_repulsion_hessian_h2 ... ok
[INFO] [stdout] test scf::hessian::tests::test_one_electron_skeleton_h2 ... ok
[INFO] [stdout] test scf::hessian::tests::test_make_h1_h2o_symmetry ... ok
[INFO] [stdout] test scf::hessian::tests::test_rhf_hessian_h2_vs_pyscf ... ok
[INFO] [stdout] test scf::hessian::tests::test_dft_hessian_h2o_lda_vs_pyscf ... ok
[ERROR] error running command: command timed out after 900 seconds
[INFO] running `Command { std: "docker" "inspect" "730d09908633dcb1b7919928e6927fee8e6804e7a80f4a16ee7278a74e82caa5", kill_on_drop: false }`
[INFO] running `Command { std: "docker" "rm" "-f" "730d09908633dcb1b7919928e6927fee8e6804e7a80f4a16ee7278a74e82caa5", kill_on_drop: false }`
[INFO] [stdout] 730d09908633dcb1b7919928e6927fee8e6804e7a80f4a16ee7278a74e82caa5
