a19cd4ffb1
This reverts commit 65a333600d5c88a98d674f637d092807cfc12253. This wasn't tested for correctness with something like fodwatch [0], and should not have been (self-)merged so quickly, especially without further review. It also resulted in the breakage of at least one package [1] (and that's the one we know of and was caught). A few packages that were updated in between this commit and this revert were not reverted back to using `rev`, but other than that, this is a 1:1 revert. [0]: https://codeberg.org/raphaelr/fodwatch [1]: https://github.com/NixOS/nixpkgs/pull/396904 / 758551e4587d75882aebc21a04bee960418f8ce9
57 lines
1.5 KiB
Nix
57 lines
1.5 KiB
Nix
{
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stdenv,
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lib,
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fetchFromGitHub,
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cmake,
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blas,
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# Check Inputs
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python3,
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}:
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stdenv.mkDerivation rec {
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pname = "libcint";
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version = "6.1.2";
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src = fetchFromGitHub {
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owner = "sunqm";
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repo = "libcint";
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rev = "v${version}";
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hash = "sha256-URJcC0ib87ejrTCglCjhC2tQHNc5TRvo4CQ52N58n+4=";
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};
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postPatch = ''
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sed -i 's/libcint.so/libcint${stdenv.hostPlatform.extensions.sharedLibrary}/g' testsuite/*.py
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'';
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nativeBuildInputs = [ cmake ];
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buildInputs = [ blas ];
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cmakeFlags = [
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"-DENABLE_TEST=1"
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"-DQUICK_TEST=1"
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"-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue
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"-DWITH_RANGE_COULOMB:STRING=1"
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"-DWITH_FORTRAN:STRING=1"
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"-DMIN_EXPCUTOFF:STRING=20"
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];
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strictDeps = true;
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doCheck = true;
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nativeCheckInputs = [ python3.pkgs.numpy ];
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meta = with lib; {
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description = "General GTO integrals for quantum chemistry";
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longDescription = ''
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libcint is an open source library for analytical Gaussian integrals.
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It provides C/Fortran API to evaluate one-electron / two-electron
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integrals for Cartesian / real-spheric / spinor Gaussian type functions.
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'';
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homepage = "http://wiki.sunqm.net/libcint";
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downloadPage = "https://github.com/sunqm/libcint";
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changelog = "https://github.com/sunqm/libcint/blob/master/ChangeLog";
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license = licenses.bsd2;
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maintainers = with maintainers; [ drewrisinger ];
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platforms = platforms.unix;
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};
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}
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