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fix(calculator): adapt to upstream tblite/gfnff API drift #3

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fix(calculator): adapt to upstream tblite/gfnff API drift #3

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15 changes: 13 additions & 2 deletions src/calculator/gfnff_api.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -66,18 +66,29 @@ subroutine gfnff_api_setup(mol,chrg,ff_dat,io,pr,iunit)
integer,intent(in),optional :: iunit
type(gfnff_data),allocatable,intent(inout) :: ff_dat
type(coord) :: refmol
integer :: pl, pu
io = 0
#ifdef WITH_GFNFF
!> map the legacy (logical pr, integer iunit) pair to the current
!> upstream gfnff_initialize signature: (printlevel, printunit).
!> 0 = silent, 2 = info-level (matches "pr=.true." behavior).
pl = 0
if (present(pr)) then
if (pr) pl = 2
end if
pu = stdout
if (present(iunit)) pu = iunit

if (allocated(ff_dat%refgeo)) then
!> initialize GFN-FF from a separate reference structure
call refmol%open(ff_dat%refgeo)
call gfnff_initialize(refmol%nat,refmol%at,refmol%xyz,ff_dat, &
& ichrg=chrg,print=pr,iostat=io,iunit=iunit)
& ichrg=chrg,iostat=io,printlevel=pl,printunit=pu)
call refmol%deallocate()
else
!> initialize parametrization and topology of GFN-FF
call gfnff_initialize(mol%nat,mol%at,mol%xyz,ff_dat, &
& ichrg=chrg,print=pr,iostat=io,iunit=iunit)
& ichrg=chrg,iostat=io,printlevel=pl,printunit=pu)
end if

#else /* WITH_GFNFF */
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4 changes: 3 additions & 1 deletion src/calculator/tblite_api.F90
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Expand Up @@ -376,7 +376,9 @@ subroutine tblite_singlepoint(mol,chrg,uhf,tblite,energy,gradient,iostatus)
call ceh_singlepoint(tblite%ctx,tblite%calc,mctcmol,tblite%wfn, &
& tblite%accuracy,verbosity)
case (xtblvl%eeq)
call eeq_guess(mctcmol,tblite%calc,tblite%wfn)
!> upstream eeq_guess gained an `error` argument; pass through the
!> existing error_type already declared above.
call eeq_guess(mctcmol,tblite%calc,tblite%wfn,error)
end select

if (tblite%ctx%failed()) then
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