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quantum-espresso: switch to fetchFromGitLab
Felix Buehler
4 years ago
64bac8e8
284c97a6
+18
-11
1 changed file
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pkgs
applications
science
chemistry
quantum-espresso
default.nix
+18
-11
pkgs/applications/science/chemistry/quantum-espresso/default.nix
···
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-
{ lib, stdenv, fetchurl
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-
, gfortran, fftw, blas, lapack
0
0
0
0
0
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, useMpi ? false
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, mpi
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}:
···
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version = "6.6";
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pname = "quantum-espresso";
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-
src = fetchurl {
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url = "https://gitlab.com/QEF/q-e/-/archive/qe-${version}/q-e-qe-${version}.tar.gz";
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sha256 = "0b3718bwdqfyssyz25jknijar79qh5cf1bbizv9faliz135mcilj";
0
0
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};
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passthru = {
···
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buildInputs = [ fftw blas lapack gfortran ]
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++ (lib.optionals useMpi [ mpi ]);
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-
configureFlags = if useMpi then [ "LD=${mpi}/bin/mpif90" ] else [ "LD=${gfortran}/bin/gfortran" ];
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makeFlags = [ "all" ];
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meta = with lib; {
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description = "Electronic-structure calculations and materials modeling at the nanoscale";
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longDescription = ''
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Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
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electronic-structure calculations and materials modeling at the
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nanoscale. It is based on density-functional theory, plane waves, and
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pseudopotentials.
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-
'';
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homepage = "https://www.quantum-espresso.org/";
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license = licenses.gpl2;
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platforms = [ "x86_64-linux" "x86_64-darwin" ];
···
1
+
{ lib
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+
, stdenv
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+
, fetchFromGitLab
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+
, gfortran
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+
, fftw
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+
, blas
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+
, lapack
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, useMpi ? false
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, mpi
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}:
···
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version = "6.6";
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pname = "quantum-espresso";
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+
src = fetchFromGitLab {
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owner = "QEF";
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repo = "q-e";
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rev = "qe-${version}";
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+
sha256 = "1mkfmw0fq1dabplzdn6v1abhw0ds55gzlvbx3a9brv493whk21yp";
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};
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passthru = {
···
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buildInputs = [ fftw blas lapack gfortran ]
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++ (lib.optionals useMpi [ mpi ]);
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+
configureFlags = if useMpi then [ "LD=${mpi}/bin/mpif90" ] else [ "LD=${gfortran}/bin/gfortran" ];
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makeFlags = [ "all" ];
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meta = with lib; {
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description = "Electronic-structure calculations and materials modeling at the nanoscale";
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longDescription = ''
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+
Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
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+
electronic-structure calculations and materials modeling at the
43
+
nanoscale. It is based on density-functional theory, plane waves, and
44
+
pseudopotentials.
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+
'';
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homepage = "https://www.quantum-espresso.org/";
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license = licenses.gpl2;
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platforms = [ "x86_64-linux" "x86_64-darwin" ];