diff options
Diffstat (limited to 'gnu/packages/chemistry.scm')
| -rw-r--r-- | gnu/packages/chemistry.scm | 131 |
1 files changed, 54 insertions, 77 deletions
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 4a9dd97c5b..5e19bdf182 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -917,90 +917,67 @@ calculations and analyzing the results.") (define-public avalon-toolkit (package (name "avalon-toolkit") - (version "1.2.0") - (source - (origin - (method url-fetch) - (uri (string-append - "mirror://sourceforge/avalontoolkit/" - "AvalonToolkit_" (substring version 0 3) "/AvalonToolkit_" - version ".source.tar")) - (sha256 - (base32 - "0rnnyy6axs2da7aa4q6l30ldavbk49v6l22llj1adn74h1i67bpv")) - (modules '((guix build utils) (ice-9 ftw))) - (snippet - #~(begin - (delete-file-recursively "../SourceDistribution/java"))))) + (version "2.0.5a") + (source (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/rohdebe1/ava-formake") + (commit (string-append "AvalonToolkit_" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 + "1mfg40y5xc17sm59zdfc5sk22n9zm5zk0z1aw47chvl6hp465szk")) + (patches + (search-patches "avalon-toolkit-rdkit-fixes.patch")) + (modules '((guix build utils) (ice-9 ftw))) + (snippet + #~(begin + (delete-file-recursively "src/main/java") + (delete-file-recursively "src/test/target"))))) (build-system gnu-build-system) (arguments (list - ;; There are no intended tests + ;; There is only one test, which is missing a file #:tests? #f #:phases - #~(let ((programs '("canonizer" "matchtest" "sketch" "smi2mol" "struchk"))) - (modify-phases %standard-phases - (add-after 'unpack 'chdir - (lambda _ (chdir "common"))) - (delete 'configure) - (add-before 'build 'dont-free-static-memory - (lambda _ - (substitute* "reaccsio.c" - (("MyFree\\(.*tempdir\\)" m) - (string-append "/* freeing memory from getenv is bad */" - "// " m))))) - ;; The makefile has incorrect compiler flags and is missing some - ;; object files, so we build it ourselves. - (replace 'build - (lambda _ - (for-each - (lambda (part) - (format #t "Compiling ~a.c ~~> ~a.o~%" part part) - (invoke #$(cc-for-target) "-c" "-fPIC" "-O2" - (string-append part ".c") - "-o" (string-append part ".o"))) - (list "aacheck" "casutils" "denormal" "depictutil" - "didepict" "fixcharges" "forio" "geometry" - "graph" "hashcode" "layout" "local" "pattern" - "perceive" "reaccsio" "rtutils" "set" "shortcut" - "sketch" "ssmatch" "stereo" "symbol_lists" - "symboltable" "utilities")) - (display "Building libavalontoolkit.so\n") - (apply invoke "gcc" "-fPIC" "-shared" "-lm" - "-o" "libavalontoolkit.so" "canonizer.c" "smi2mol.c" - "struchk.c" "patclean.c" (find-files "." "\\.o$")) - ;; patclean is not built here as there is an undeclared - ;; variable in main(). - (for-each - (lambda (program) - (display (string-append "Building " program "\n")) - (invoke "gcc" "-L." "-lavalontoolkit" "-lm" "-O2" - (string-append "-Wl,-rpath=" #$output "/lib") - "-DMAIN" (string-append program ".c") "-o" program)) - programs))) - (replace 'install - (lambda _ - ;; Executables + #~(modify-phases %standard-phases + (delete 'configure) + (replace 'build + (lambda* (#:key parallel-build? #:allow-other-keys) + (mkdir "build") + (mkdir-p "target/executables") + (mkdir-p "target/libraries") + (invoke "make" "programs" "-j" + (if parallel-build? + (number->string (parallel-job-count)) + "1")))) + (replace 'install + (lambda _ + ;; Executables + (let ((programs '("canonizer" "matchtest" "smi2mol" "struchk"))) (for-each (lambda (program) - (install-file program (string-append #$output "/bin"))) - programs) - (for-each - (lambda (name) - (symlink (string-append #$output "/bin/smi2mol") - (string-append #$output "/bin/" name))) - '("mol2smi" "rdf2smi" "mol2tbl" "mol2sma" "smi2rdf")) - ;; Library - (install-file "libavalontoolkit.so" - (string-append #$output "/lib")) - (for-each - (lambda (file) - (install-file file (string-append #$output - "/include/avalontoolkit"))) - (find-files "." "\\.h$")) - (install-file "../license.txt" - (string-append #$output "/share/doc/" - #$name "-" #$version "/")))))))) + (install-file (string-append "target/executables/" program) + (string-append #$output "/bin"))) + programs)) + (for-each + (lambda (name) + (symlink (string-append #$output "/bin/smi2mol") + (string-append #$output "/bin/" name))) + '("mol2smi" "rdf2smi" "mol2tbl" "mol2sma" "smi2rdf")) + ;; Library + (install-file "target/libraries/libavalon_tools.a" + (string-append #$output "/lib")) + (install-file "target/libraries/libavalon4rdkit.a" + (string-append #$output "/lib")) + (for-each + (lambda (file) + (install-file file (string-append #$output + "/include/avalontoolkit"))) + (find-files "src/main/C/include" "\\.h$")) + (install-file "license.txt" + (string-append #$output "/share/doc/" + #$name "-" #$version "/"))))))) (home-page "https://sourceforge.net/projects/avalontoolkit/") (synopsis "Tools for SMILES and MOL files and for structure fingerprinting") (description "This package contains a library and programs for |