@@ -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)
@@ -56,6 +57,7 @@ (define-module (gnu packages chemistry)
#:use-module (gnu packages serialization)
#:use-module (gnu packages sphinx)
#:use-module (gnu packages stb)
+ #:use-module (gnu packages tex)
#:use-module (gnu packages web)
#:use-module (gnu packages xml)
#:use-module (guix build-system cmake)
@@ -820,3 +822,107 @@ (define-public coordgenlibs
coordinates of molecules including macrocycles and metal complexes. It has an
emphasis on quality rather than speed.")
(license license:bsd-3)))
+
+(define-public yaehmop
+ (package
+ (name "yaehmop")
+ (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
+ ;; Separate program
+ (delete-file-recursively "viewkel")
+ ;; Remove example output (some are corrupted)
+ (for-each delete-file (find-files "examples" "\\.Z$"))
+ ;; Documentation outputs
+ (for-each delete-file (find-files "docs" "\\.(ps|pdf)$"))
+ ;; These are transpiled from Fortran to C, but we build the
+ ;; Fortran code instead
+ (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")))))
+ (build-system cmake-build-system)
+ (arguments
+ (list
+ #:configure-flags
+ #~(list
+ "-DUSE_BLAS_LAPACK=ON"
+ (string-append "-DPARM_FILE_LOC=" #$output
+ "/share/" #$name "-" #$version "/eht_parms.dat")
+ "-DBIND_EXE_NAME=yaehmop-bind")
+ #:phases
+ #~(modify-phases %standard-phases
+ (add-after 'unpack 'chdir
+ (lambda _
+ (chdir "tightbind")))
+ (add-after 'chdir 'patch-fortran-functions
+ (lambda _
+ (substitute* '("mov.c" "prototypes.h")
+ (("lovlap\\(") "lovlap_(")
+ (("abfns\\(") "abfns_("))))
+ (add-after 'chdir 'patch-cmake
+ (lambda _
+ (substitute* "CMakeLists.txt"
+ (("project\\(yaehmop C\\)") "project(yaehmop C Fortran)")
+ (("abfns.c") "fortran77/abfns.f")
+ (("lovlap.c") "fortran77/lovlap.f")
+ (("(set\\(PARM_FILE_LOC.*)\\)" all init)
+ (string-append init " CACHE STRING \"\")"))
+ (("add_library\\(yaehmop_eht" lib)
+ (string-append lib " SHARED "))
+ (("target_link_libraries\\(test_eht \\$\\{LAPACK_LIBRARIES\\}.*"
+ all)
+ (string-append all "\ntarget_link_libraries(yaehmop_eht "
+ "${LAPACK_LIBRARIES})\n")))))
+ (add-after 'build 'build-doc
+ (lambda _
+ (with-directory-excursion "../docs"
+ (substitute* "bind_manual.tex"
+ (("\\\\usepackage\\{bindpage\\}")
+ (string-append
+ "\\usepackage[left=2cm,right=2cm,top=4cm,bottom=2cm]"
+ "{geometry}\n"
+ "\\pdfsuppressptexinfo=-1\n")))
+ (substitute* "Zmat_appendix.tex"
+ (("file=dihedral\\.eps")
+ "file=figs/dihedral.eps"))
+ (setenv "FORCE_SOURCE_DATE" "1")
+ (invoke "latexmk" "-pdf" "bind_manual.tex"))))
+ (add-after 'install 'install-eht-parms
+ (lambda _
+ (install-file "../tightbind/eht_parms.dat"
+ (string-append #$output "/share/"
+ #$name "-" #$version))))
+ (add-after 'install-eht-parms 'install-doc
+ (lambda _
+ (install-file "../docs/bind_manual.pdf"
+ (string-append #$output "/share/doc/"
+ #$name "-" #$version))))
+ (delete 'check)
+ (add-after 'install-doc 'check
+ (lambda* (#:key tests? #:allow-other-keys)
+ (when tests?
+ (invoke "./test_eht")))))))
+ (native-inputs
+ (list gfortran
+ (texlive-updmap.cfg (list texlive-fonts-ec
+ texlive-latex-graphics
+ texlive-latex-geometry))))
+ (inputs (list openblas))
+ (home-page "https://github.com/greglandrum/yaehmop")
+ (synopsis "Perform extended Hückel calculations")
+ (description "@acronym{YAeHMOP, Yet Another extended Hueckel Molecular
+Orbital Package} contains a program and library for performing extended Hückel
+calculations and analyzing the results.")
+ (license license:bsd-2)))