diff --git a/gnu/packages/bioinformatics.scm b/gnu/packages/bioinformatics.scm index 82dfeb7d764..3783c302cb5 100644 --- a/gnu/packages/bioinformatics.scm +++ b/gnu/packages/bioinformatics.scm @@ -6668,29 +6668,37 @@ meso, or continuum scale.") (name "lammps-serial") (arguments (substitute-keyword-arguments (package-arguments lammps) - ((#:make-flags flags) - '(list "CC=gcc" "serial" - "LMP_INC=-DLAMMPS_GZIP \ --DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_FFMPEG -DLAMMPS_MEMALIGN=64" - "LIB=-gz -ljpeg -lpng -lavcodec")) - ((#:phases phases) - #~(modify-phases #$phases - (replace 'configure - (lambda _ - (substitute* "MAKE/Makefile.serial" - (("SHELL =.*") - (string-append "SHELL=" (which "bash") "\n")) - (("cc ") "gcc ")) - (substitute* "Makefile" - (("SHELL =.*") - (string-append "SHELL=" (which "bash") "\n"))))) - (replace 'install - (lambda _ - (let ((bin (string-append #$output "/bin"))) - (mkdir-p bin) - (install-file "lmp_serial" bin)))))))) + ((#:configure-flags flags) + #~(list + ;; activate all possible lammps packages. + "-C ../cmake/presets/all_on.cmake" + "-D PKG_USER-MISC=yes" + ;; prevent from downloading extra packages. + "-D DOWNLOAD_POTENTIALS=off" + ;; Build libraries to link to other codes. + "-D BUILD_SHARED_LIBS=yes" + ;; Deactivate package currently unavailable on guix + "-D PKG_VTK=no" + "-D PKG_ADIOS=no" + "-D PKG_GPU=no" + "-D PKG_VMD=no" + "-D PKG_VORONOI=no" + "-D PKG_SCAFACOS=no" + "-D PKG_MDI=no" + "-D PKG_ML-QUIP=no" + "-D PKG_ML-PACE=no" + "-D PKG_KIM=no" + "-D PKG_PLUMED=no" + "-D PKG_APIP=no" + "-D PKG_LATBOLTZ=no" + ;; Extra arguments for some packages. + "-D FFT=FFTW3" + "-D MLIAP_ENABLE_PYTHON=yes" + (string-append "-DN2P2_DIR=" #$(this-package-input "n2p2")))))) (inputs (modify-inputs (package-inputs lammps) + (delete "pnetcdf") + (replace "hdf5-parallel-openmpi" hdf5) (delete "openmpi"))))) (define-public libbigwig