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author | Markus Kowalewski <markus.kowalewski@gmail.com> | 2018-01-20 17:24:24 -0800 |
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committer | Markus Kowalewski <markus.kowalewski@gmail.com> | 2018-01-27 16:23:04 -0800 |
commit | ec6e7c6eeb9b0da80dead84afe3a935e89d26fa0 (patch) | |
tree | 8db14f48b510b42897dd30958e1fa44ce2dba5fa /pkgs/applications/science | |
parent | 1fa5c8abaefbd1031b0f35a3971cd03a652b1209 (diff) | |
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octopus: init at 7.2
Diffstat (limited to 'pkgs/applications/science')
-rw-r--r-- | pkgs/applications/science/chemistry/octopus/default.nix | 47 |
1 files changed, 47 insertions, 0 deletions
diff --git a/pkgs/applications/science/chemistry/octopus/default.nix b/pkgs/applications/science/chemistry/octopus/default.nix new file mode 100644 index 000000000000..2ff20fef40e8 --- /dev/null +++ b/pkgs/applications/science/chemistry/octopus/default.nix @@ -0,0 +1,47 @@ +{ stdenv, fetchurl, symlinkJoin, gfortran, perl, procps +, libyaml, libxc, fftw, openblas, gsl +}: + +let + version = "7.2"; + fftwAll = symlinkJoin { name ="ftw-dev-out"; paths = [ fftw.dev fftw.out ]; }; + +in stdenv.mkDerivation { + name = "octopus-${version}"; + + src = fetchurl { + url = "http://www.tddft.org/programs/octopus/down.php?file=${version}/octopus-${version}.tar.gz"; + sha256 = "03zzmq72zdnjkhifbmlxs7ig7x6sf6mv8zv9mxhakm9hzwa9yn7m"; + }; + + nativeBuildInputs = [ perl procps fftw.dev ]; + buildInputs = [ libyaml gfortran libxc openblas gsl fftw.out ]; + + configureFlags = '' + --with-yaml-prefix=${libyaml} + --with-blas=-lopenblas + --with-lapack=-lopenblas + --with-fftw-prefix=${fftwAll} + --with-gsl-prefix=${gsl} + --with-libxc-prefix=${libxc} + ''; + + doCheck = false; + checkTarget = "check-short"; + + postPatch = '' + patchShebangs ./ + ''; + + postConfigure = '' + patchShebangs testsuite/oct-run_testsuite.sh + ''; + + meta = with stdenv.lib; { + description = "Real-space time dependent density-functional theory code"; + homepage = http://octopus-code.org; + maintainers = with maintainers; [ markuskowa ]; + license = licenses.gpl2; + platforms = [ "x86_64-linux" ]; + }; +} |