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author | Alyssa Ross <hi@alyssa.is> | 2020-04-01 15:50:50 +0000 |
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committer | Alyssa Ross <hi@alyssa.is> | 2020-04-01 15:50:50 +0000 |
commit | 75eafe97f7df0d653bec67f3962214d7c357831f (patch) | |
tree | 09f2cc901e0e637876cbb78d192dfe2fcfef8156 /nixpkgs/pkgs/development/libraries/libcint/default.nix | |
parent | a53b121bf4331497da63df3b1b7f1a7897dad146 (diff) | |
parent | a2e06fc3423c4be53181b15c28dfbe0bcf67dd73 (diff) | |
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Merge commit 'a2e06fc3423c4be53181b15c28dfbe0bcf67dd73'
Diffstat (limited to 'nixpkgs/pkgs/development/libraries/libcint/default.nix')
-rw-r--r-- | nixpkgs/pkgs/development/libraries/libcint/default.nix | 45 |
1 files changed, 45 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/development/libraries/libcint/default.nix b/nixpkgs/pkgs/development/libraries/libcint/default.nix new file mode 100644 index 000000000000..e56583e45ba9 --- /dev/null +++ b/nixpkgs/pkgs/development/libraries/libcint/default.nix @@ -0,0 +1,45 @@ +{ stdenv +, lib +, fetchFromGitHub +, cmake +, openblas + # Check Inputs +, python2 +}: + +stdenv.mkDerivation rec { + pname = "libcint"; + version = "3.0.19"; + + src = fetchFromGitHub { + owner = "sunqm"; + repo = "libcint"; + rev = "v${version}"; + sha256 = "0x613f2hiqi2vbhp20fcl7rhxb07f2714lplzd0vkvv07phagip9"; + }; + + nativeBuildInputs = [ cmake ]; + buildInputs = [ openblas ]; + cmakeFlags = [ + "-DENABLE_TEST=1" + "-DQUICK_TEST=1" + "-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue + ]; + + doCheck = true; + # Test syntax (like print statements) is written in python2. Fixed when #33 merged: https://github.com/sunqm/libcint/pull/33 + checkInputs = [ python2.pkgs.numpy ]; + + meta = with lib; { + description = "General GTO integrals for quantum chemistry"; + longDescription = '' + libcint is an open source library for analytical Gaussian integrals. + It provides C/Fortran API to evaluate one-electron / two-electron + integrals for Cartesian / real-spheric / spinor Gaussian type functions. + ''; + homepage = "http://wiki.sunqm.net/libcint"; + downloadPage = "https://github.com/sunqm/libcint"; + license = licenses.bsd2; + maintainers = with maintainers; [ drewrisinger ]; + }; +} |