From f8b414143fe192de379b85f4c30b6d9b6a58fb1e Mon Sep 17 00:00:00 2001 From: Marcel Mueller Date: Fri, 9 Aug 2024 09:12:15 +0200 Subject: [PATCH] Make flags for gradient evaluation more consistent (#33) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * make flags for gradient evaluation more consistent Signed-off-by: Marcel Müller * Update app/main.f90 Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com> * make documentation and effective CLI consistent Signed-off-by: Marcel Müller --------- Signed-off-by: Marcel Müller Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com> --- app/main.f90 | 16 ++++++++-------- man/multicharge.1.adoc | 13 ++++++++----- 2 files changed, 16 insertions(+), 13 deletions(-) diff --git a/app/main.f90 b/app/main.f90 index 25923795..c528a8bf 100644 --- a/app/main.f90 +++ b/app/main.f90 @@ -128,12 +128,12 @@ subroutine help(unit) "" write(unit, '(2x, a, t25, a)') & - "-i, --input ", "Hint for the format of the input file", & - "-c, --charge ", "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 ", "Hint for the format of the input file", & + "-c, -charge, --charge ", "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)') @@ -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 diff --git a/man/multicharge.1.adoc b/man/multicharge.1.adoc index 796cf6aa..e7128d8b 100644 --- a/man/multicharge.1.adoc +++ b/man/multicharge.1.adoc @@ -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