diff options
Diffstat (limited to 'pkgs/applications/science/chemistry/quantum-espresso/default.nix')
-rw-r--r-- | pkgs/applications/science/chemistry/quantum-espresso/default.nix | 49 |
1 files changed, 49 insertions, 0 deletions
diff --git a/pkgs/applications/science/chemistry/quantum-espresso/default.nix b/pkgs/applications/science/chemistry/quantum-espresso/default.nix new file mode 100644 index 00000000000..7a7f1b3596d --- /dev/null +++ b/pkgs/applications/science/chemistry/quantum-espresso/default.nix @@ -0,0 +1,49 @@ +{ stdenv, fetchurl +, gfortran, fftw, openblas +, mpi ? null +}: + +stdenv.mkDerivation rec { + version = "6.3"; + name = "quantum-espresso-${version}"; + + src = fetchurl { + url = "https://gitlab.com/QEF/q-e/-/archive/qe-${version}/q-e-qe-${version}.tar.gz"; + sha256 = "1738z3nhkzcrgnhnfg1r4lipbwvcrcprwhzjbjysnylmzbzwhrs0"; + }; + + passthru = { + inherit mpi; + }; + + preConfigure = '' + patchShebangs configure + ''; + + # remove after 6.3 version: + # makefile needs to ignore install directory easier than applying patch + preInstall = '' + printf "\n.PHONY: install\n" >> Makefile + ''; + + buildInputs = [ fftw openblas gfortran ] + ++ (stdenv.lib.optionals (mpi != null) [ mpi ]); + +configureFlags = if (mpi != null) then [ "LD=${mpi}/bin/mpif90" ] else [ "LD=${gfortran}/bin/gfortran" ]; + + makeFlags = [ "all" ]; + + meta = with stdenv.lib; { + description = "Electronic-structure calculations and materials modeling at the nanoscale"; + longDescription = '' + Quantum ESPRESSO is an integrated suite of Open-Source computer codes for + electronic-structure calculations and materials modeling at the + nanoscale. It is based on density-functional theory, plane waves, and + pseudopotentials. + ''; + homepage = https://www.quantum-espresso.org/; + license = licenses.gpl2; + platforms = [ "x86_64-linux" ]; + maintainers = [ maintainers.costrouc ]; + }; +} |