74 lines
1.8 KiB
Nix
74 lines
1.8 KiB
Nix
{ stdenv, fetchgit, fetchFromGitHub
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, tcsh, tcl-8_5, fftwSinglePrec }:
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stdenv.mkDerivation rec {
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version = "2.11";
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name = "namd-${version}";
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srcs = [
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(fetchgit {
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name = "namd-${version}-src";
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url = "https://charm.cs.illinois.edu/gerrit/namd.git";
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rev = "release-2-11";
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sha256 = "0msxc1zwjsjb5iynm2hzyvk42wrkbaw234kjcmaxv4zvd3wb8qmw";
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})
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(fetchFromGitHub {
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name = "charm-6.7.0-src";
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owner = "UIUC-PPL";
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repo = "charm";
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rev = "v6.7.0";
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sha256 = "0xcw0jnp8l7dkx3cq9qbyyvr8k5zbij7w1ings0xg6ryjmjgi92x";
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})
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];
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sourceRoot = "namd-${version}-src";
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postUnpack = ''
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chmod -R u+w namd-${version}-src charm-*-src
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mv charm-*-src namd-${version}-src/charm
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'';
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# postUnpack = ''
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# cd namd-${version}
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# tar -xf charm-*.tar
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# tar -xzf fftw-linux-x86_64.tar.gz
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# mv linux-x86_64 fftw
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# tar -xzf tcl*-linux-x86_64.tar.gz
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# mv tcl*-linux-x86_64 tcl
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# tar -xzf tcl*-linux-x86_64-threaded.tar.gz
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# mv tcl*-linux-x86_64-threaded tcl-threaded
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# cd ..
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# '';
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patchPhase = ''
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find charm -type f | xargs sed -i \
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-e 's,/bin/cp,cp,g' \
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-e 's,/bin/rm,rm,g' \
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-e 's,/lib/cpp,cpp,g'
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'';
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configurePhase = ''
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tcsh -f ./config Linux-x86_64-g++ --charm-arch multicore-linux64 --with-fftw3
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'';
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buildPhase = ''
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cd charm
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./build charm++ multicore-linux64 --no-build-shared --with-production
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cd ..
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cd Linux-x86_64-g++
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make
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cd ..
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'';
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installPhase = ''
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rm -fr Linux-x86_64-g++/{obj,src,inc,Make*,plugins,sb}
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cp -r plugins Linux-x86_64-g++/
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cp -r psfgen Linux-x86_64-g++/sb
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mkdir -p $out/lib/namd
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cp -r Linux-x86_64-g++/* $out/lib/namd
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mkdir -p $out/bin
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ln -s $out/lib/namd/namd2 $out/bin/namd2
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'';
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buildInputs = [
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tcsh
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tcl-8_5
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fftwSinglePrec
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];
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}
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