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@Thyre Thyre commented Oct 30, 2025

Installing dftd4 still fails, but we get a bit forward at least. We'd need to port this to the other toolchains as well...

dftd4 error:

/data/EasyBuild-develop/build/dftd4/3.7.0/gfbf-2025b/dftd4-3.7.0/src/dftd4/charge.f90:22:71:

   22 |       & write_ascii_model, write_ascii_properties, write_ascii_results, &
      |                                                                       1
Error: Symbol ‘get_coordination_number’ referenced at (1) not found in module ‘multicharge’
/data/EasyBuild-develop/build/dftd4/3.7.0/gfbf-2025b/dftd4-3.7.0/src/dftd4/charge.f90:23:32:

   23 |       & get_coordination_number, get_covalent_rad, get_lattice_points
      |                                1
Error: Symbol ‘get_covalent_rad’ referenced at (1) not found in module ‘multicharge’
/data/EasyBuild-develop/build/dftd4/3.7.0/gfbf-2025b/dftd4-3.7.0/src/dftd4/charge.f90:57:37:

   57 |    call new_eeq2019_model(mol, model)
      |                                     1
Error: Missing actual argument for argument ‘error’ at (1)
/data/EasyBuild-develop/build/dftd4/3.7.0/gfbf-2025b/dftd4-3.7.0/src/dftd4/charge.f90:65:10:

   65 |    rcov = get_covalent_rad(mol%num)
      |          1
Error: Function ‘get_covalent_rad’ at (1) has no IMPLICIT type
/data/EasyBuild-develop/build/dftd4/3.7.0/gfbf-2025b/dftd4-3.7.0/src/dftd4/charge.f90:66:80:

   66 |    call get_coordination_number(mol, trans, cutoff, rcov, cn, dcndr, dcndL, cut=cn_max)
      |                                                                                1
Error: Keyword argument requires explicit interface for procedure ‘get_coordination_number’ at (1)
/data/EasyBuild-develop/build/dftd4/3.7.0/gfbf-2025b/dftd4-3.7.0/src/dftd4/charge.f90:68:75:

   68 |    call model%solve(mol, cn, dcndr, dcndL, qvec=qvec, dqdr=dqdr, dqdL=dqdL)
      |                                                                           1
Error: Type mismatch in argument ‘error’ at (1); passed REAL(8) to TYPE(error_type)
/data/EasyBuild-develop/build/dftd4/3.7.0/gfbf-2025b/dftd4-3.7.0/src/dftd4/charge.f90:68:29:

   68 |    call model%solve(mol, cn, dcndr, dcndL, qvec=qvec, dqdr=dqdr, dqdL=dqdL)
      |                             1
Error: Rank mismatch in argument ‘cn’ at (1) (rank-1 and rank-3)
ninja: build stopped: subcommand failed.

@Thyre Thyre force-pushed the 20251029140503_new_pr_json-fortran905 branch from 379adc4 to da4060d Compare October 30, 2025 10:22
@Micket Micket merged commit 63fcfde into Micket:20251029140503_new_pr_json-fortran905 Oct 30, 2025
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