mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-16 19:50:50 +01:00
64aa7c8083
deleted: c/CASTEP/CASTEP-25.12-foss-2023b.eb new file: c/CASTEP/CASTEP-25.12-intel-2024a.eb new file: n/NCCL/NCCL-2.21.5-GCCcore-14.2.0-CUDA-12.8.0.eb modified: n/NVHPC/NVHPC-24.9-CUDA-12.6.0.eb new file: n/NVHPC/NVHPC-25.3-CUDA-12.8.0.eb new file: o/OpenMPI/OpenMPI-5.0.7-25.3-CUDA-12.8.0.eb new file: o/OpenMPI/OpenMPI-5.0.7-GCC-14.2.0.eb new file: u/UCC-CUDA/UCC-CUDA-1.3.0-GCCcore-14.2.0-CUDA-12.8.0.eb deleted: u/UCC/UCC-1.3.0-GCCcore-14.2.0.eb new file: v/VASP/VASP-6.5.1-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch new file: v/VASP/VASP-6.5.1-NVHPC-24.3-CUDA-12.3.0.eb new file: v/VASP/VASP-6.5.1-intel-2024a.eb new file: v/VASP/VASP-6.5.1-intel-hdf5.patch
32 lines
1.3 KiB
Diff
32 lines
1.3 KiB
Diff
--- arch/makefile.include.intel.orig 2025-04-09 10:56:34.041874570 +0200
|
|
+++ arch/makefile.include.intel 2025-04-09 10:58:31.197543756 +0200
|
|
@@ -49,20 +49,20 @@
|
|
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
|
|
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
|
|
FCL += -qmkl=sequential
|
|
-MKLROOT ?= /path/to/your/mkl/installation
|
|
+MKLROOT ?= ${MKLROOT}
|
|
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
|
|
INCS =-I$(MKLROOT)/include/fftw
|
|
|
|
# HDF5-support (optional but strongly recommended, and mandatory for some features)
|
|
-#CPP_OPTIONS+= -DVASP_HDF5
|
|
-#HDF5_ROOT ?= /path/to/your/hdf5/installation
|
|
-#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
|
|
-#INCS += -I$(HDF5_ROOT)/include
|
|
+CPP_OPTIONS+= -DVASP_HDF5
|
|
+HDF5_ROOT ?= ${EBROOTHDF5}
|
|
+LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
|
|
+INCS += -I$(HDF5_ROOT)/include
|
|
|
|
# For the VASP-2-Wannier90 interface (optional)
|
|
-#CPP_OPTIONS += -DVASP2WANNIER90
|
|
-#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
|
|
-#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
|
|
+CPP_OPTIONS += -DVASP2WANNIER90
|
|
+WANNIER90_ROOT ?= {EBROOTWANNIER90}
|
|
+LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
|
|
|
|
# For machine learning library vaspml (experimental)
|
|
#CPP_OPTIONS += -Dlibvaspml
|