parent
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commit
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{ stdenv, pkgs, fetchFromGitLab, cmake, gfortran, perl |
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, openblas, hdf5-cpp, python3, texlive |
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, armadillo, openmpi, globalarrays, openssh |
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, makeWrapper |
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} : |
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|
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let |
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version = "20180529"; |
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gitLabRev = "b6b9ceffccae0dd7f14c099468334fee0b1071fc"; |
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|
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python = python3.withPackages (ps : with ps; [ six pyparsing ]); |
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|
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in stdenv.mkDerivation { |
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name = "openmolcas-${version}"; |
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|
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src = fetchFromGitLab { |
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owner = "Molcas"; |
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repo = "OpenMolcas"; |
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rev = gitLabRev; |
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sha256 = "1wbjjdv07lg1x4kdnf28anyrjgy33gdgrd5d7zi1c97nz7vhdjaz"; |
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}; |
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|
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nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ]; |
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buildInputs = [ |
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gfortran |
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openblas |
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hdf5-cpp |
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python |
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armadillo |
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openmpi |
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globalarrays |
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openssh |
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]; |
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|
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enableParallelBuilding = true; |
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|
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cmakeFlags = [ |
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"-DOPENMP=ON" |
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"-DGA=ON" |
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"-DMPI=ON" |
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"-DLINALG=OpenBLAS" |
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"-DTOOLS=ON" |
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"-DHDF5=ON" |
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"-DFDE=ON" |
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"-DOPENBLASROOT=${openblas}" |
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]; |
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|
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GAROOT=globalarrays; |
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postConfigure = '' |
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# The Makefile will install pymolcas during the build grrr. |
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mkdir -p $out/bin |
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export PATH=$PATH:$out/bin |
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''; |
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|
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postFixup = '' |
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# Wrong store path in shebang (no Python pkgs), force re-patching |
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sed -i "1s:/.*:/usr/bin/env python:" $out/bin/pymolcas |
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patchShebangs $out/bin |
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|
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wrapProgram $out/bin/pymolcas --set MOLCAS $out |
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''; |
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meta = with stdenv.lib; { |
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description = "Advanced quantum chemistry software package"; |
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homepage = https://gitlab.com/Molcas/OpenMolcas; |
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maintainers = [ maintainers.markuskowa ]; |
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license = licenses.lgpl21; |
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platforms = platforms.linux; |
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}; |
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} |
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|
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