From 3e5789a223c0dd8aa6b1124f927a05de791fb3be Mon Sep 17 00:00:00 2001 From: Drew Risinger Date: Tue, 21 Jan 2020 13:14:58 -0500 Subject: [PATCH] libcint: init at 3.0.19 C library of general GTO integrals for quantum chemistry. Requirement for pyscf, which is a requirement for qiskit-aqua. --- .../development/libraries/libcint/default.nix | 45 +++++++++++++++++++ pkgs/top-level/all-packages.nix | 2 + 2 files changed, 47 insertions(+) create mode 100644 pkgs/development/libraries/libcint/default.nix diff --git a/pkgs/development/libraries/libcint/default.nix b/pkgs/development/libraries/libcint/default.nix new file mode 100644 index 000000000000..e56583e45ba9 --- /dev/null +++ b/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 ]; + }; +} diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix index c0c475483078..d93e933a8d04 100644 --- a/pkgs/top-level/all-packages.nix +++ b/pkgs/top-level/all-packages.nix @@ -12289,6 +12289,8 @@ in libchop = callPackage ../development/libraries/libchop { }; + libcint = callPackage ../development/libraries/libcint { }; + libclc = callPackage ../development/libraries/libclc { }; libcli = callPackage ../development/libraries/libcli { };