fix(calculator): adapt to upstream tblite/gfnff API drift#3
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`gfnff_initialize` (gfnff main) replaced the legacy `print=logical, iunit=int` pair with `printlevel=int, printunit=int`. Map the existing optional `pr` (logical) and `iunit` (int) arguments of `gfnff_api_setup` to the new signature: pl=2 when pr=.true., 0 otherwise (silent default matches old "pr absent" behavior); pu defaults to stdout. `eeq_guess` (tblite xtb_solvation) gained a trailing `error` argument. Pass through the `error_type` already in scope at the call site. Without these the build now fails on a fresh deps fetch: gfnff_api.F90:75: Keyword argument 'print' is not in the procedure tblite_api.F90:379: There is no specific subroutine for 'eeq_guess' Verified: crest-exe builds cleanly and runs an MCP iMTD-GC end-to-end (see Bowen's MCP CREST benchmark, all 6 cyclic peptides). Co-Authored-By: Claude Opus 4.7 (1M context) <noreply@anthropic.com>
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Summary
Two source-level shims so this branch compiles against current
tblite(xtb_solvation) andgfnff(main) again. Without these the build now fails on a fresh deps fetch:gfnff_api.F90Upstream
gfnff_initializereplacedprint=logical, iunit=intwithprintlevel=int, printunit=int. Map the existing optionalpr/iunitparameters of ourgfnff_api_setupto the new signature:pr=.true.→printlevel=2(info)pr=.false.or absent →printlevel=0(silent — matches old "pr absent" behavior)iunitpresent →printunit=iunit; absent →printunit=stdouttblite_api.F90Upstream
eeq_guess(tblite/wavefunction/guess.f90) gained a trailingerrorargument. Pass through theerror_typealready declared in scope at the call site.Test plan
crest-exetarget builds cleanly on RunPod 4090 with fresh deps fetch fromtalo/hyper-crest:feat/nnxtb-benchmark-quick -mdlen 0.5 -gfnffruns end-to-end on MCP-0001..MCP-0006 (cyclic peptides, 111-196 atoms)eeqguess path runs without errorlib-crest-sharedstill fails to link, but that's an unrelated PIC issue withlibmace.a(relocation R_X86_64_PC32 against symbol stderr@@GLIBC_2.2.5) — not in scope for this PR🤖 Generated with Claude Code