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  1. { stdenv, fetchurl, cmake
  2. , singlePrec ? true
  3. , mpiEnabled ? false
  4. , fftw
  5. , openmpi
  6. , perl
  7. }:
  8. stdenv.mkDerivation {
  9. name = "gromacs-2019.4";
  10. src = fetchurl {
  11. url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-2019.4.tar.gz";
  12. sha256 = "0rqqrbjrdhprlw2z6cqid59xwxfdx05ikvywppvdp8f8vzp6chxs";
  13. };
  14. nativeBuildInputs = [ cmake ];
  15. buildInputs = [ fftw perl ]
  16. ++ (stdenv.lib.optionals mpiEnabled [ openmpi ]);
  17. cmakeFlags = ''
  18. ${if singlePrec then "-DGMX_DOUBLE=OFF" else "-DGMX_DOUBLE=ON -DGMX_DEFAULT_SUFFIX=OFF"}
  19. ${if mpiEnabled then "-DGMX_MPI:BOOL=TRUE
  20. -DGMX_CPU_ACCELERATION:STRING=SSE4.1
  21. -DGMX_OPENMP:BOOL=TRUE
  22. -DGMX_THREAD_MPI:BOOL=FALSE"
  23. else "-DGMX_MPI:BOOL=FALSE" }
  24. '';
  25. meta = with stdenv.lib; {
  26. homepage = "http://www.gromacs.org";
  27. license = licenses.gpl2;
  28. description = "Molecular dynamics software package";
  29. longDescription = ''
  30. GROMACS is a versatile package to perform molecular dynamics,
  31. i.e. simulate the Newtonian equations of motion for systems
  32. with hundreds to millions of particles.
  33. It is primarily designed for biochemical molecules like
  34. proteins, lipids and nucleic acids that have a lot of
  35. complicated bonded interactions, but since GROMACS is
  36. extremely fast at calculating the nonbonded interactions (that
  37. usually dominate simulations) many groups are also using it
  38. for research on non-biological systems, e.g. polymers.
  39. GROMACS supports all the usual algorithms you expect from a
  40. modern molecular dynamics implementation, (check the online
  41. reference or manual for details), but there are also quite a
  42. few features that make it stand out from the competition.
  43. See: http://www.gromacs.org/About_Gromacs for details.
  44. '';
  45. platforms = platforms.unix;
  46. };
  47. }