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author | github-actions[bot] <41898282+github-actions[bot]@users.noreply.github.com> | 2023-03-17 12:01:17 +0000 |
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committer | GitHub <noreply@github.com> | 2023-03-17 12:01:17 +0000 |
commit | 23949862041c26b37f9927920ce43e20739b716f (patch) | |
tree | 219c7adbba001e5e933abc7956639f6211ad8c8d /pkgs/development/libraries/science/chemistry/simple-dftd3 | |
parent | f5629a45189a88cd0c362b5c694f74d5c700967d (diff) | |
parent | 9b0777ffb3ab046e329af80a177d663387bf8f0f (diff) | |
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Merge master into staging-next
Diffstat (limited to 'pkgs/development/libraries/science/chemistry/simple-dftd3')
-rw-r--r-- | pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix | 46 |
1 files changed, 46 insertions, 0 deletions
diff --git a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix new file mode 100644 index 000000000000..a9bd2c8faa73 --- /dev/null +++ b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix @@ -0,0 +1,46 @@ +{ stdenv +, lib +, fetchFromGitHub +, gfortran +, cmake +, mctc-lib +, mstore +, toml-f +, blas +}: + +assert !blas.isILP64; + +stdenv.mkDerivation rec { + pname = "simple-dftd3"; + version = "0.7.0"; + + src = fetchFromGitHub { + owner = "dftd3"; + repo = pname; + rev = "v${version}"; + hash = "sha256-5OvmMgjD8ujjKHkuw4NT8hEXKh5YPxuBl/Mu6g2/KIA="; + }; + + nativeBuildInputs = [ cmake gfortran ]; + + buildInputs = [ mctc-lib mstore toml-f blas ]; + + postInstall = '' + substituteInPlace $out/lib/pkgconfig/s-dftd3.pc \ + --replace "''${prefix}" "" + ''; + + doCheck = true; + preCheck = '' + export OMP_NUM_THREADS=2 + ''; + + meta = with lib; { + description = "Reimplementation of the DFT-D3 program"; + license = with licenses; [lgpl3Only gpl3Only]; + homepage = "https://github.com/dftd3/simple-dftd3"; + platforms = [ "x86_64-linux" ]; + maintainers = [ maintainers.sheepforce ]; + }; +} |