Differences

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--- admin:compilaciones:abinit [2026/02/13 17:11] – [Config] bbruzzo
+++ admin:compilaciones:abinit [2026/03/05 19:55] (current) – updated ac9 config file bbruzzo
@@ Line 311: / Line 311: @@
 en el directorio lib/libs.
+=== xmlf90 ===
+<code>
+wget https://gitlab.com/siesta-project/libraries/xmlf90/-/archive/1.6.3/xmlf90-1.6.3.tar.gz
+tar --extract --file=xmlf90-1.6.3.tar.gz
+cd xmlf90-1.6.3
+mkdir build
+cmake -S. -B_build -DCMAKE_INSTALL_PREFIX=/data/shared/apps/abinit/10.6.3/xmlf90-1.6.3/build -DBUILD_SHARED_LIBS=1
+cmake --build _build
+cmake --install _build
+</code>
+=== libpsml ===
+<code>
+wget https://gitlab.com/siesta-project/libraries/libpsml/-/archive/2.1.0/libpsml-2.1.0.tar.gz
+tar xvf libpsml-2.1.0.tar.gz
+cd libpsml-2.1.0/
+export XMLF90_ROOT=/data/shared/apps/abinit/10.6.3/xmlf90-1.6.3/build
+mkdir build
+cmake -S. -B_build -DCMAKE_INSTALL_PREFIX=/data/shared/apps/abinit/10.6.3/libpsml-2.1.0/build -DCMAKE_PREFIX_PATH=$XMLF90_ROOT
+cmake --build _build
+cmake --install _build
+</code>
 == Compilando ==
@@ Line 316: / Line 341: @@
 Usamos el siguiente archivo de configuración:
-<code snmgt01.ac9>
+<code cn062.ac9>
 prefix="/data/shared/apps/abinit/10.6.3/build"
 CC="icx"
@@ Line 327: / Line 352: @@
 enable_mpi_io="auto"
 with_mpi_level="2"
+#
 with_linalg_flavor="mkl"
 LINALG_CPPFLAGS="-I${MKLROOT}/include"
@@ Line 335: / Line 361: @@
 FFT_FCFLAGS="-I${MKLROOT}/include"
 FFT_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread -lm -ldl"
+#
 with_libxc="/data/shared/apps/abinit/10.6.3/libs"
-#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"
-#HDF5_CPPFLAGS="-I/data/shared/apps/abinit/libs/include"
+#
 with_netcdf_fortran="/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"
 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_libs="-L/home/bbruzzo/.local/share/mamba/envs/myenv/lib -lpython3.10"
@@ Line 349: / Line 387: @@
 PYTHON_CFLAGS="-O2"
 PYTHON_LDFLAGS="-L/home/bbruzzo/.local/share/mamba/envs/myenv/lib -lpython3.10"
 </code>
+<code>
+make check
+make test_fast
+make test_in
+make install
+</code>
+== Módulo ==
+<file lua 10.6.3.lua>
+p([==[
+Description
+===========
+ABINIT
+Version
+=======
+.6.3
+More information
+================
+ - Homepage: https://www.abinit.org/
+]==])
+whatis([==[Description:  ABINIT is a software suite to calculate
+the optical, mechanical, vibrational, and other observable
+properties of materials.
+Starting from the quantum equations of density functional theory,
+you can build up to advanced applications with perturbation theories
+based on DFT, and many-body Green's functions (GW and DMFT).
+]==])
+whatis([==[Homepage: https://www.abinit.org]==])
+whatis("Compiled by bbruzzo")
+local root = "/data/shared/apps/abinit/10.6.3/build"
+local libs = "/data/shared/apps/abinit/10.6.3/libs"
+if not ( isloaded("intel/2024.0.0") ) then
+    load("intel/2024.0.0")
+end
+if not ( isloaded("openmpi5") ) then
+    load("openmpi5")
+end
+prepend_path("PATH", pathJoin(root, "/bin"))
+prepend_path("LD_LIBRARY_PATH", pathJoin(libs, "/lib"))
+</file>
+== Check linkeo ==
+<code>
+module purge
+module load abinit
+ldd $(which abinit)
+</code>