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Make flags for gradient evaluation more consistent #33

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Aug 9, 2024
Merged

Make flags for gradient evaluation more consistent #33

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f6016e3
make flags for gradient evaluation more consistent
marcelmbn Aug 7, 2024
88e0a52
Update app/main.f90
marcelmbn Aug 7, 2024
d7bf7a6
make documentation and effective CLI consistent
marcelmbn Aug 7, 2024
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16 changes: 8 additions & 8 deletions app/main.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -128,12 +128,12 @@ subroutine help(unit)
""

write(unit, '(2x, a, t25, a)') &
"-i, --input <format>", "Hint for the format of the input file", &
"-c, --charge <value>", "Set the molecular charge", &
"-g, --grad", "Evaluate molecular gradient and virial", &
"-j, --json", "Provide output in JSON format to the file 'multicharge.json'", &
"-v, --version", "Print program version and exit", &
"-h, --help", "Show this help message"
"-i, -input, --input <format>", "Hint for the format of the input file", &
"-c, -charge, --charge <value>", "Set the molecular charge", &
"-g, -grad, --grad", "Evaluate molecular gradient and virial", &
"-j, -json, --json", "Provide output in JSON format to the file 'multicharge.json'", &
"-v, -version, --version", "Print program version and exit", &
"-h, -help, --help", "Show this help message"

write(unit, '(a)')

Expand Down Expand Up @@ -216,9 +216,9 @@ subroutine get_arguments(input, input_format, grad, charge, json, error)
call fatal_error(error, "Invalid charge value")
exit
end if
case("-grad", "--grad")
case("-g", "-grad", "--grad")
grad = .true.
case("-j", "--json")
case("-j", "-json", "--json")
json = .true.
end select
end do
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13 changes: 8 additions & 5 deletions man/multicharge.1.adoc
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Expand Up @@ -14,17 +14,20 @@ Electronegativity equilibration model for atomic partial charges.

== Options

*-i, --input* _format_::
*-i, -input, --input* _format_::
Hint for the format of the input file

*--json*::
*-c, -charge, --charge* _value_::
Provide the molecular charge

*-j, -json, --json*::
Provide output in JSON format to the file 'multicharge.json'

*--grad*::
*-g, -grad, --grad*::
Evaluate molecular gradient and virial

*--version*::
*-v, -version, --version*::
Print program version and exit

*--help*::
*-h, -help, --help*::
Show this help message
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