casino-mcp 0.5.0

A geminal wave function can be written now, which is the third file at the start of a chain
that no CASINO utility writes — and the tools that read a calculation say what the numbers
they hand back are, units and all, instead of answering with an untyped object.

pip install casino-mcp

On PyPI: https://pypi.org/project/casino-mcp/0.5.0/

Added

• The GEMINAL block of a parameters.casl, which is the third file at the start of a
  chain that nothing else writes. psi_s : geminal replaces the Slater determinant with a sum
  of geminal determinants — the electrons are paired by Phi(r,r') = sum_mk g_mk phi_m(r) phi_k(r') rather than put in orbitals — and every c and g of it lives in that one block.
  casino_prepare(source, dest, geminal=[]) writes the Hartree-Fock geminal, which is the
  Slater determinant exactly and the check the manual recommends making first;
  geminal=['p:2', 'd:1'] adds a correlating geminal over the first two p levels and the first
  d level of the orbital file. geminal_settings holds the seeds, the anchors, the mirror
  geminal and the purity.
• The channels are levels, not orbitals, and that is the whole difficulty: a correlating
  geminal built out of one component of a degenerate level is not spherically symmetric, and
  optimizing it breaks the symmetry of the state it is meant to describe. So each level is tied
  together in Constraints, component by component and both ways round the diagonal. The levels
  are read off the orbital coefficients of gwfn.data — each MO classified by the (l, m-slot)
  carrying its weight, after the solid-harmonic constants CASINO premultiplies into d
  coefficients and (per molden2qmc.py) not into f and g ones are divided back out — and a
  level whose orbitals are not one clean component each is demoted to a diagonal-only tie with
  a warning rather than guessed at.
• The unpaired columns of an open shell go into every geminal with a non-zero c, not only
  the first: an empty unpaired column makes the geminal matrix singular at every configuration,
  which is check_umat's errstop, and they are written fixed because parse_umat_el refuses an
  optimizable one. The occupation itself comes from neu and ned in the input, the only
  place that says which orbitals this calculation fills.
• Unlike a Jastrow factor, a geminal cannot start from zeros — a pairing matrix with an empty
  diagonal is singular — so the two leading correlating channels start at seed and seed2
  (−0.05 and −0.02, the values the committed examples start their cycles from).
• casino-mcp prepare --geminal p:2,d:1 -g anchors=1 -g mirror=1, the same for a shell.
• tests/integration/test_geminal_casl.py: every generated file put to the same testrun : T
  CASINO, which parses the block, resolves the constraint groups, checks them for contradictions
  and calls check_umat. Its last test is the one no unit test can make — a VMC run over the
  Hartree-Fock geminal against one over psi_s : slater, which is the only check that the
  orbital indices written mean what they are meant to.

Changed

• casino_status, casino_results and casino_list_jobs now declare what comes back.
  Their return annotation was dict[str, Any], out of which the SDK builds an output schema
  saying "an object" and nothing further — so a caller holding acceptance : 50.1797 had
  nothing to tell it whether that is a per cent or a fraction, correlation_time steps or
  moves, efficiency per second of CPU time or per move. The three return models now, each
  field carrying its units and its meaning, and the schema travels with the tool listing. They
  are pydantic models rather than TypedDicts because the SDK builds a TypedDict's model through
  get_type_hints without include_extras, which drops every description on the way. Every
  field stays optional and every model allows extras: the runtime answers with the same plain
  dicts, an unknown job still answers with error alone, and a key that is not declared still
  reaches the caller. On the wire a validated reply now carries the fields it has no answer for
  as nulls instead of omitting them. casino_run and casino_prepare keep the free-form
  schema: what they answer is an account of what they did, which is not a fixed shape.
• input_file.check_files counts a fresh parameters.casl among the files the caller is about
  to write, as it already did a blank correlation.data: the file is prepared alongside the
  input it goes with, and refusing the input because it is not there yet would refuse the pair.