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[bug#58261] [PATCH 10/11] gnu: Add yaehmop-tightbind.
From: |
Liliana Marie Prikler |
Subject: |
[bug#58261] [PATCH 10/11] gnu: Add yaehmop-tightbind. |
Date: |
Tue, 04 Oct 2022 09:54:35 +0200 |
User-agent: |
Evolution 3.46.0 |
Am Montag, dem 03.10.2022 um 00:19 +0000 schrieb David Elsing:
> * gnu/packages/chemistry.scm (yaehmop-tightbind): New variable.
> ---
> gnu/packages/chemistry.scm | 82
> ++++++++++++++++++++++++++++++++++++++
> 1 file changed, 82 insertions(+)
>
> diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
> index cc26aa329a..a39deff4bf 100644
> --- a/gnu/packages/chemistry.scm
> +++ b/gnu/packages/chemistry.scm
> @@ -42,6 +42,7 @@ (define-module (gnu packages chemistry)
> #:use-module (gnu packages documentation)
> #:use-module (gnu packages flex)
> #:use-module (gnu packages fontutils)
> + #:use-module (gnu packages gcc)
> #:use-module (gnu packages gl)
> #:use-module (gnu packages graphviz)
> #:use-module (gnu packages gv)
> @@ -817,3 +818,84 @@ (define-public coordgenlibs
> (description "@code{coordgenlibs} contains algorithms to
> generate 2D
> coordinates. It has an emphasis on quality rather than speed.")
> (license license:bsd-3)))
> +
> +(define-public yaehmop-tightbind
> + (package
> + (name "yaehmop-tightbind")
> + (version "2022.09.1")
> + (source (origin
> + (method git-fetch)
> + (uri (git-reference
> + (url "https://github.com/greglandrum/yaehmop")
> + (commit (string-append "v" version))))
> + (file-name (git-file-name name version))
> + (sha256
> + (base32
> +
> "1x0d75m1hgdb411fiv7c5bwq1n4y0swrll0gigh8v5c73kjxrja0"))
> + (modules '((guix build utils)))
> + (snippet
> + '(begin
> + (delete-file-recursively "docs")
This one looks suspicious.
> + (delete-file-recursively "examples")
As does this.
What gives?
> + (delete-file-recursively "viewkel")
> + (delete-file-recursively "tightbind/f2c_files")
> + (delete-file "tightbind/diag.c")
> + (delete-file "tightbind/cboris.c")
> + (delete-file "tightbind/abfns.c")
> + (delete-file "tightbind/lovlap.c")
> + #t))))
> + (build-system cmake-build-system)
> + (native-inputs (list gfortran))
> + (inputs (list openblas))
> + (arguments
> + (list
> + #:configure-flags
> + #~(list
> + "-DUSE_BLAS_LAPACK=ON"
> + (string-append "-DPARM_FILE_LOC=" #$output
> + "/share/" #$name "-" #$version
> "/eht_parms.dat")
> + "-DBIND_EXE_NAME=yaehmop-bind")
> + #:phases
> + #~(modify-phases %standard-phases
> + (add-after 'unpack 'chdir
> + (lambda _
> + (chdir "tightbind")
> + #t))
> + (add-after 'chdir 'patch-fortran-functions
> + (lambda _
> + (substitute* '("mov.c" "prototypes.h")
> + (("lovlap\\(") "lovlap_(")
> + (("abfns\\(") "abfns_("))
> + #t))
> + (add-after 'chdir 'patch-cmake
> + (lambda _
> + (substitute* "CMakeLists.txt"
> + (("project\\(yaehmop C\\)") "project(yaehmop C
> Fortran)")
> + (("abfns.c") "fortran77/abfns.f")
> + (("lovlap.c") "fortran77/lovlap.f")
> + (("(set\\(PARM_FILE_LOC.*)\\)" all init)
> + (string-append init " CACHE STRING \"\")"))
> + (("add_library\\(yaehmop_eht" lib)
> + (string-append lib " SHARED "))
> + (("target_link_libraries\\(test_eht
> \\$\\{LAPACK_LIBRARIES\\}.*"
> + all)
> + (string-append all
> "\ntarget_link_libraries(yaehmop_eht "
> + "${LAPACK_LIBRARIES})\n")))
> + #t))
> + (add-after 'install 'install-eht-parms
> + (lambda _
> + (install-file "../tightbind/eht_parms.dat"
> + (string-append #$output "/share/"
> + #$name "-" #$version))
> + #t))
> + (delete 'check)
> + (add-after 'install-eht-parms 'check
> + (lambda* (#:key tests? #:allow-other-keys)
> + (when tests?
> + (invoke "./test_eht"))
> + #t)))))
> + (home-page "https://github.com/greglandrum/yaehmop")
> + (synopsis "Yet Another extended Hueckel Molecular Orbital
> Package")
> + (description "@code{YAeHMOP} contains a program and library for
> performing
> +extended Hückel calculations.")
> + (license license:bsd-2)))
Looking at this it seems unclear whether you are building yaehmop or
tightbind. What's going on?
[bug#58261] [PATCH 08/11] gnu: Add maeparser., David Elsing, 2022/10/02
[bug#58261] [PATCH 10/11] gnu: Add yaehmop-tightbind., David Elsing, 2022/10/02
- [bug#58261] [PATCH 10/11] gnu: Add yaehmop-tightbind.,
Liliana Marie Prikler <=
[bug#58261] [PATCH 07/11] gnu: Add freesasa., David Elsing, 2022/10/02
[bug#58261] [PATCH 05/11] gnu: Add optionparser., David Elsing, 2022/10/02
[bug#58261] [PATCH 06/11] gnu: Add gemmi., David Elsing, 2022/10/02