| Message ID | 20221007152148.32591-11-david.elsing@posteo.net |
|---|---|
| State | Accepted |
| Headers | show |
| Series | None | expand |
Am Freitag, dem 07.10.2022 um 15:21 +0000 schrieb David Elsing: > * gnu/packages/chemistry.scm (yaehmop-tightbind): New variable. Don't forget to update the ChangeLog. > --- > gnu/packages/chemistry.scm | 110 > +++++++++++++++++++++++++++++++++++++ > 1 file changed, 110 insertions(+) > > diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm > index 1510cbab41..68d28a52c3 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) > @@ -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) > @@ -818,3 +820,111 @@ (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 > + (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 " > + "${LAPACK_LIBRARIES})\n"))))) > + (add-after 'build 'fix-latex > + (lambda _ > + (chdir "../docs") > + (substitute* "bind_manual.tex" > + (("\\\\usepackage\\{bindpage\\}") > + (string-append > + > "\\usepackage[left=2cm,right=2cm,top=4cm,bottom=2cm]" > + "{geometry}"))) > + (substitute* "Zmat_appendix.tex" > + (("file=dihedral\\.eps") > + "file=figs/dihedral.eps")))) > + (add-after 'fix-latex 'build-doc > + (lambda _ > + ;; TODO: not reproducible > + (setenv "FORCE_SOURCE_DATE" "1") > + ;; Needs to run twice to compile completely > + (invoke "pdflatex" "bind_manual.tex") > + (invoke "pdflatex" "bind_manual.tex") > + (chdir "../build"))) Note that we have rubber to automate building PDFs. Also prefer "with- directory-excursion" over chdir where possible. > + (add-after 'install 'install-eht-parms > + (lambda _ > + (install-file "../tightbind/eht_parms.dat" > + (string-append #$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 > + `(("gfortran" ,gfortran) > + ("texlive" ,(texlive-updmap.cfg (list texlive-fonts-ec > + texlive-latex-graphics > + texlive-latex- > geometry))))) I think you can do without labels here (see my comment regarding rubber). > + (inputs (list openblas)) > + (home-page "https://github.com/greglandrum/yaehmop") > + (synopsis "Yet Another extended Hueckel Molecular Orbital > Package") You can use this as an @acronym in the description. For the synopsis, I'd use something else, e.g. "Perform Hückel calculations". > + (description "@code{YAeHMOP} contains a program and library for > performing > +extended Hückel calculations.") I recommend adding "and analyzing and visualizing the results." (see plug_it.tex) > + (license license:bsd-2))) Cheers
Liliana Marie Prikler <liliana.prikler@gmail.com> writes: > Am Freitag, dem 07.10.2022 um 15:21 +0000 schrieb David Elsing: >> * gnu/packages/chemistry.scm (yaehmop-tightbind): New variable. > Don't forget to update the ChangeLog. Ah thanks. :) >> --- >> gnu/packages/chemistry.scm | 110 >> +++++++++++++++++++++++++++++++++++++ >> 1 file changed, 110 insertions(+) >> >> diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm >> index 1510cbab41..68d28a52c3 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) >> @@ -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) >> @@ -818,3 +820,111 @@ (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 >> + (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 " >> + "${LAPACK_LIBRARIES})\n"))))) >> + (add-after 'build 'fix-latex >> + (lambda _ >> + (chdir "../docs") >> + (substitute* "bind_manual.tex" >> + (("\\\\usepackage\\{bindpage\\}") >> + (string-append >> + >> "\\usepackage[left=2cm,right=2cm,top=4cm,bottom=2cm]" >> + "{geometry}"))) >> + (substitute* "Zmat_appendix.tex" >> + (("file=dihedral\\.eps") >> + "file=figs/dihedral.eps")))) >> + (add-after 'fix-latex 'build-doc >> + (lambda _ >> + ;; TODO: not reproducible >> + (setenv "FORCE_SOURCE_DATE" "1") >> + ;; Needs to run twice to compile completely >> + (invoke "pdflatex" "bind_manual.tex") >> + (invoke "pdflatex" "bind_manual.tex") >> + (chdir "../build"))) > Note that we have rubber to automate building PDFs. Also prefer "with- > directory-excursion" over chdir where possible. I used latexmk as it's already included in texlive-bin (it is also reproducible with \pdfsuppressptexinfo=-1). >> + (add-after 'install 'install-eht-parms >> + (lambda _ >> + (install-file "../tightbind/eht_parms.dat" >> + (string-append #$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 >> + `(("gfortran" ,gfortran) >> + ("texlive" ,(texlive-updmap.cfg (list texlive-fonts-ec >> + texlive-latex-graphics >> + texlive-latex- >> geometry))))) > I think you can do without labels here (see my comment regarding > rubber). >> + (inputs (list openblas)) >> + (home-page "https://github.com/greglandrum/yaehmop") >> + (synopsis "Yet Another extended Hueckel Molecular Orbital >> Package") > You can use this as an @acronym in the description. For the synopsis, > I'd use something else, e.g. "Perform Hückel calculations". >> + (description "@code{YAeHMOP} contains a program and library for >> performing >> +extended Hückel calculations.") > I recommend adding "and analyzing and visualizing the results." (see > plug_it.tex) The visualization program is not built, so maybe without visualizing? >> + (license license:bsd-2))) > > Cheers
Am Donnerstag, dem 13.10.2022 um 21:00 +0000 schrieb David Elsing: > Liliana Marie Prikler <liliana.prikler@gmail.com> writes: > > > Am Freitag, dem 07.10.2022 um 15:21 +0000 schrieb David Elsing: > > > * gnu/packages/chemistry.scm (yaehmop-tightbind): New variable. > > Don't forget to update the ChangeLog. > Ah thanks. :) > > > --- > > > gnu/packages/chemistry.scm | 110 > > > +++++++++++++++++++++++++++++++++++++ > > > 1 file changed, 110 insertions(+) > > > > > > diff --git a/gnu/packages/chemistry.scm > > > b/gnu/packages/chemistry.scm > > > index 1510cbab41..68d28a52c3 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) > > > @@ -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) > > > @@ -818,3 +820,111 @@ (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 > > > + (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 " > > > + "${LAPACK_LIBRARIES})\n"))))) > > > + (add-after 'build 'fix-latex > > > + (lambda _ > > > + (chdir "../docs") > > > + (substitute* "bind_manual.tex" > > > + (("\\\\usepackage\\{bindpage\\}") > > > + (string-append > > > + > > > "\\usepackage[left=2cm,right=2cm,top=4cm,bottom=2cm]" > > > + "{geometry}"))) > > > + (substitute* "Zmat_appendix.tex" > > > + (("file=dihedral\\.eps") > > > + "file=figs/dihedral.eps")))) > > > + (add-after 'fix-latex 'build-doc > > > + (lambda _ > > > + ;; TODO: not reproducible > > > + (setenv "FORCE_SOURCE_DATE" "1") > > > + ;; Needs to run twice to compile completely > > > + (invoke "pdflatex" "bind_manual.tex") > > > + (invoke "pdflatex" "bind_manual.tex") > > > + (chdir "../build"))) > > Note that we have rubber to automate building PDFs. Also prefer > > "with- > > directory-excursion" over chdir where possible. > I used latexmk as it's already included in texlive-bin > (it is also reproducible with \pdfsuppressptexinfo=-1). > > > + (add-after 'install 'install-eht-parms > > > + (lambda _ > > > + (install-file "../tightbind/eht_parms.dat" > > > + (string-append #$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 > > > + `(("gfortran" ,gfortran) > > > + ("texlive" ,(texlive-updmap.cfg (list texlive-fonts-ec > > > + texlive-latex- > > > graphics > > > + texlive-latex- > > > geometry))))) > > I think you can do without labels here (see my comment regarding > > rubber). > > > + (inputs (list openblas)) > > > + (home-page "https://github.com/greglandrum/yaehmop") > > > + (synopsis "Yet Another extended Hueckel Molecular Orbital > > > Package") > > You can use this as an @acronym in the description. For the > > synopsis, > > I'd use something else, e.g. "Perform Hückel calculations". > > > + (description "@code{YAeHMOP} contains a program and library > > > for > > > performing > > > +extended Hückel calculations.") > > I recommend adding "and analyzing and visualizing the results." > > (see > > plug_it.tex) > The visualization program is not built, so maybe without visualizing? SGTM
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 1510cbab41..68d28a52c3 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) @@ -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) @@ -818,3 +820,111 @@ (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 + (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 " + "${LAPACK_LIBRARIES})\n"))))) + (add-after 'build 'fix-latex + (lambda _ + (chdir "../docs") + (substitute* "bind_manual.tex" + (("\\\\usepackage\\{bindpage\\}") + (string-append + "\\usepackage[left=2cm,right=2cm,top=4cm,bottom=2cm]" + "{geometry}"))) + (substitute* "Zmat_appendix.tex" + (("file=dihedral\\.eps") + "file=figs/dihedral.eps")))) + (add-after 'fix-latex 'build-doc + (lambda _ + ;; TODO: not reproducible + (setenv "FORCE_SOURCE_DATE" "1") + ;; Needs to run twice to compile completely + (invoke "pdflatex" "bind_manual.tex") + (invoke "pdflatex" "bind_manual.tex") + (chdir "../build"))) + (add-after 'install 'install-eht-parms + (lambda _ + (install-file "../tightbind/eht_parms.dat" + (string-append #$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 + `(("gfortran" ,gfortran) + ("texlive" ,(texlive-updmap.cfg (list texlive-fonts-ec + texlive-latex-graphics + texlive-latex-geometry))))) + (inputs (list openblas)) + (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)))