MolDS 0.3.1 parameter-data provenance
=====================================

xndo-rs 0.2.3 retains transcribed, machine-readable parameter subsets from
MolDS 0.3.1 for its CNDO2/INDO and ZINDO/S paths (H, Li, C, N, O, S). The native
CNDO/2 and ground-state INDO engines also independently port the corresponding
MolDS numerical conventions/equations into Rust under the compatible
GPL-3.0-or-later project licence.

Upstream: https://sources.debian.org/src/molds/0.3.1-3/
Original project: https://osdn.net/projects/molds/
Copyright: 2011-2012 Mikiya Fujii; additional MolDS contributors as recorded
by the Debian copyright metadata.
Upstream license for the relevant MolDS files: GPL-3.0-or-later.

The xndo-rs transcriptions are located at:
  src/data/molds_cndo2_indo_parameters.csv
  src/data/molds_zindo_s_parameters.csv

The method label `INDO` is retained exactly as used by MolDS. xndo-rs does not
infer that this dataset is specifically INDO/1 or INDO/2 without a separate
convention audit.

Runtime use in xndo-rs 0.2.3
-----------------------------
`src/cndo_indo.rs` consumes `molds_cndo2_indo_parameters.csv` directly. CNDO/2
is enabled for H/Li/C/N/O/S. Ground-state INDO is enabled for H/Li/C/N/O only; the
shared sulfur row is not interpreted as a complete INDO one-centre parameter
set. Bare `indo` is therefore a distinct executable method and never an alias
for ZINDO/S.

Vendored regression outputs (added in 0.3.0)
--------------------------------------------

third_party/molds/tests/ holds five of the regression cases MolDS 0.3.1 ships
in its own test/ directory, copied verbatim:

  ch4_cndo2.{in,dat}   c2h6_cndo2.{in,dat}   h2s_cndo2.{in,dat}
  ch4_indo.{in,dat}    c2h6_indo.{in,dat}

They are the upstream author's own inputs and outputs, kept so that the CNDO/2
and INDO oracle suites can be regenerated and re-checked without a local MolDS
build. They are covered by the same GPL-3.0-or-later terms as the rest of MolDS,
which is compatible with this project's licence; nothing in them is modified.

They are read by tools/oracle/run_molds.py and turned into
tests/data/molds_cndo2_reference.tsv and tests/data/molds_indo_reference.tsv.
See tests/data/ORACLE_NOTES.md item 24 for what is compared and what is not.
