The original FPM library and pinned mctc-lib, multicharge, Jonquil and TOML-F dependencies are compiled with GNU Fortran 16.2.0 and pinned OpenBLAS. Jonquil and mctc-lib request different TOML-F tags; the operator recipe resolves both to the mctc-lib-requested 0.4.2 commit, checksummed in the dependency lock. The checked consumer adapts the upstream test_pbed4_mb01 reference and embeds MB16-43/01 geometry from mstore v0.4.0, retaining its Apache-2.0 attribution. PBE-D4 two-body energy is compared with -0.018578752883363366 Hartree to 1e-10 Hartree. It also checks finite results, zero net force, translation invariance and one analytical gradient component against a central finite difference with step 1e-5 bohr and tolerance 1e-6. Z denotes the physical dispersion model; no general-purpose differentiation or linear-system interface is inferred from its internal calculations. Other molecules, periodic systems, D4S, three-body terms and all gradients are outside this consumer verification scope. No numerical library source edits are applied; all dependencies use immutable shared archive exports. LGPL-3.0-or-later and dependency notices are retained.
Package dependencies
Resolved GitHub repositories used by the verified playground build, combining direct and indirect dependencies. This list does not describe internal module dependencies or native system libraries.
Derivatives / callbacks: analytical gradient; one component checked by finite differences
The original FPM library and pinned mctc-lib, multicharge, Jonquil and TOML-F dependencies are compiled with GNU Fortran 16.2.0 and pinned OpenBLAS. Jonquil and mctc-lib request different TOML-F tags; the operator recipe resolves both to the mctc-lib-requested 0.4.2 commit, checksummed in the dependency lock. The checked consumer adapts the upstream test_pbed4_mb01 reference and embeds MB16-43/01 geometry from mstore v0.4.0, retaining its Apache-2.0 attribution. PBE-D4 two-body energy is compared with -0.018578752883363366 Hartree to 1e-10 Hartree. It also checks finite results, zero net force, translation invariance and one analytical gradient component against a central finite difference with step 1e-5 bohr and tolerance 1e-6. Z denotes the physical dispersion model; no general-purpose differentiation or linear-system interface is inferred from its internal calculations. Other molecules, periodic systems, D4S, three-body terms and all gradients are outside this consumer verification scope. No numerical library source edits are applied; all dependencies use immutable shared archive exports. LGPL-3.0-or-later and dependency notices are retained.