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aspmx1.migadu.com; dkim=fail ("headers rsa verify failed") header.d=posteo.net header.s=2017 header.b=kiOFbXOy; dmarc=fail reason="SPF not aligned (strict)" header.from=posteo.net (policy=none); spf=pass (aspmx1.migadu.com: domain of "guix-patches-bounces+larch=yhetil.org@gnu.org" designates 209.51.188.17 as permitted sender) smtp.mailfrom="guix-patches-bounces+larch=yhetil.org@gnu.org" X-Migadu-Spam-Score: 6.35 Authentication-Results: aspmx1.migadu.com; dkim=fail ("headers rsa verify failed") header.d=posteo.net header.s=2017 header.b=kiOFbXOy; dmarc=fail reason="SPF not aligned (strict)" header.from=posteo.net (policy=none); spf=pass (aspmx1.migadu.com: domain of "guix-patches-bounces+larch=yhetil.org@gnu.org" designates 209.51.188.17 as permitted sender) smtp.mailfrom="guix-patches-bounces+larch=yhetil.org@gnu.org" X-Migadu-Queue-Id: 523E9DCF2 X-Spam-Score: 6.35 X-Migadu-Scanner: scn0.migadu.com X-TUID: 2WaXNkH+ih9e * 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") + (delete-file-recursively "examples") + (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))) -- 2.37.0