10000 Use npz format to store post-processing results by awvwgk · Pull Request #256 · tblite/tblite · GitHub
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Use npz format to store post-processing results #256

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Use npz format to store post-processing results #256

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6 changes: 6 additions & 0 deletions app/cli.f90
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Expand Up @@ -72,6 +72,8 @@ module tblite_cli
type(solvation_input), allocatable :: solvation
!> Input for post processing container
character(len=:), allocatable :: post_processing
!> Input for post processing container
character(len=:), allocatable :: post_proc_output
!> Numerical accuracy for self-consistent iterations
real(wp) :: accuracy = 1.0_wp
!> Maximum number of iterations for SCF
Expand Down Expand Up @@ -567,6 +569,10 @@ subroutine get_run_arguments(config, list, start, error)
end if
end if

if (allocated(config%post_processing) .and. .not.allocated(config%post_proc_output)) then
config%post_proc_output = "tblite-data.npz"
end if

if (allocated(solvent)) then
if (.not.allocated(sol_state)) then
sol_state = solution_state%gsolv
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3 changes: 3 additions & 0 deletions app/cli_help.f90
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Expand Up @@ -150,6 +150,9 @@ module tblite_cli_help
" Mayer-Wiberg bond orders are computed by default."//nl//&
" Options: molmom (molecular multipole moments)"//nl//&
" Options: xtbml (atomistic properties based on Mulliken partitioning)"//nl//&
" --post-processing-output <file>"//nl//&
" Output file for post processing results in npz format."//nl//&
" (default: tblite-data.npz)"//nl//&
" --grad [file] Evaluate molecular gradient and virial"//nl//&
" Results are stored in file (default: tblite.txt)"//nl//&
" --json [file] Dump results as JSON output (default: tblite.json)"//nl//&
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5 changes: 5 additions & 0 deletions app/driver_run.f90
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Expand Up @@ -302,6 +302,11 @@ subroutine run_main(config, error)
if (allocated(error)) return
end if

if (allocated(post_proc) .and. allocated(config%post_proc_output)) then
call results%dict%dump(config%post_proc_output, error)
if (allocated(error)) return
end if

if (config%verbosity > 2) then
call ascii_levels(ctx%unit, config%verbosity, wfn%homo, wfn%emo, wfn%focc, 7)
call post_proc%dict%get_entry("molecular-dipole", dpmom)
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11 changes: 11 additions & 0 deletions man/tblite-run.1.adoc
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Expand Up @@ -112,6 +112,17 @@ Supported geometry input formats are:
Evaluates analytical gradient,
results are stored in _file_ (default: tblite.txt)

*--post-processing* _file_|_name_::
Add post processing methods to the calculation either by using a toml file as input
or by specifying the post-processing step name directly.
Mayer-Wiberg bond orders are computed by default.
- molmom (molecular multipole moments)
- xtbml (atomistic properties based on Mulliken partitioning)

*--post-processing-output* _file_::
Output file for post processing results in npz format.
(default: tblite-data.npz)

*--json* [_file_]::
Dump results as JSON output to _file_ (default: tblite.json)

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