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admin:compilaciones:abinit [2026/03/05 19:44] – xmlf90 needed to be compiled as shared library bbruzzoadmin:compilaciones:abinit [2026/03/05 19:55] (current) – updated ac9 config file bbruzzo
Line 341: Line 341:
 Usamos el siguiente archivo de configuración: Usamos el siguiente archivo de configuración:
  
-<code snmgt01.ac9>+<code cn062.ac9>
 prefix="/data/shared/apps/abinit/10.6.3/build" prefix="/data/shared/apps/abinit/10.6.3/build"
 CC="icx" CC="icx"
Line 352: Line 352:
 enable_mpi_io="auto" enable_mpi_io="auto"
 with_mpi_level="2" with_mpi_level="2"
 +#
 with_linalg_flavor="mkl" with_linalg_flavor="mkl"
 LINALG_CPPFLAGS="-I${MKLROOT}/include" LINALG_CPPFLAGS="-I${MKLROOT}/include"
Line 360: Line 361:
 FFT_FCFLAGS="-I${MKLROOT}/include" FFT_FCFLAGS="-I${MKLROOT}/include"
 FFT_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread -lm -ldl" FFT_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread -lm -ldl"
 +#
 with_libxc="/data/shared/apps/abinit/10.6.3/libs" with_libxc="/data/shared/apps/abinit/10.6.3/libs"
-#LIBXC_LIBS="-L/data/shared/apps/libxc/7.0.0/lib -lxcf90 -lxc" +#
-#with_libxml2="/data/shared/apps/abinit/10.6.3/tmp/fb"+
 with_hdf5="/data/shared/apps/abinit/10.6.3/libs" with_hdf5="/data/shared/apps/abinit/10.6.3/libs"
-#HDF5_CPPFLAGS="-I/data/shared/apps/abinit/libs/include"+#
 with_netcdf_fortran="/data/shared/apps/abinit/10.6.3/libs" with_netcdf_fortran="/data/shared/apps/abinit/10.6.3/libs"
 with_netcdf_c="/data/shared/apps/abinit/10.6.3/libs" with_netcdf_c="/data/shared/apps/abinit/10.6.3/libs"
 +#
 +with_xmlf90="/data/shared/apps/abinit/10.6.3/xmlf90-1.6.3/build"
 +#
 +XMLF90_LIBS="-L/data/shared/apps/abinit/10.6.3/xmlf90-1.6.3/build/lib64 -lxmlf90"
 +#
 +XMLF90_FCFLAGS="-I/data/shared/apps/abinit/10.6.3/xmlf90-1.6.3/build/include/xmlf90/Intel-2021.0.0.20231010"
 +#
 +with_libpsml="/data/shared/apps/abinit/10.6.3/libpsml-2.1.0/build"
 +LIBPSML_FCFLAGS="-I/data/shared/apps/abinit/10.6.3/libpsml-2.1.0/build/include/libpsml/Intel-2021.0.0.20231010"
 +LIBPSML_LIBS="-L/data/shared/apps/abinit/10.6.3/libpsml-2.1.0/build/lib64 -lpsml"
 +#
 with_wannier90="/data/shared/apps/abinit/10.6.3/libs" with_wannier90="/data/shared/apps/abinit/10.6.3/libs"
 WANNIER90_LIBS="-L/data/shared/apps/abinit/10.6.3/libs/libi -lwannier -qmkl=sequential" WANNIER90_LIBS="-L/data/shared/apps/abinit/10.6.3/libs/libi -lwannier -qmkl=sequential"
 +#
 with_python_includes="-I/home/bbruzzo/.local/share/mamba/envs/myenv/include/python3.10" with_python_includes="-I/home/bbruzzo/.local/share/mamba/envs/myenv/include/python3.10"
 with_python_libs="-L/home/bbruzzo/.local/share/mamba/envs/myenv/lib -lpython3.10" with_python_libs="-L/home/bbruzzo/.local/share/mamba/envs/myenv/lib -lpython3.10"
Line 374: Line 387:
 PYTHON_CFLAGS="-O2" PYTHON_CFLAGS="-O2"
 PYTHON_LDFLAGS="-L/home/bbruzzo/.local/share/mamba/envs/myenv/lib -lpython3.10" PYTHON_LDFLAGS="-L/home/bbruzzo/.local/share/mamba/envs/myenv/lib -lpython3.10"
 +
 </code> </code>
  
admin/compilaciones/abinit.txt · Last modified: by bbruzzo