Update SIRIUS and dependencies

Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr>
cp2k · Jul 1, 2021 · 2eaa699 · 2eaa699
1 parent 11fd470
commit 2eaa699
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Showing 14 changed files with 57 additions and 48 deletions.
diff --git a/src/sirius_interface.F b/src/sirius_interface.F
@@ -63,13 +63,13 @@ MODULE sirius_interface
         sirius_create_context, sirius_create_ground_state, sirius_create_kset_from_grid, &
         sirius_dump_runtime_setup, sirius_finalize, sirius_find_ground_state, &
         sirius_get_band_energies, sirius_get_band_occupancies, sirius_get_energy, &
-        sirius_get_forces, sirius_get_kpoint_properties, sirius_get_num_bands, &
-        sirius_get_num_kpoints, sirius_get_num_spin_components, sirius_get_stress_tensor, &
-        sirius_import_parameters, sirius_initialize, sirius_initialize_context, &
-        sirius_option_add_string_to, sirius_option_get_length, sirius_option_get_name_and_type, &
-        sirius_option_set_double, sirius_option_set_int, sirius_option_set_logical, &
-        sirius_option_set_string, sirius_set_atom_position, sirius_set_atom_type_dion, &
-        sirius_set_atom_type_radial_grid, sirius_set_lattice_vectors, sirius_update_ground_state
+        sirius_get_forces, sirius_get_kpoint_properties, sirius_get_num_kpoints, &
+        sirius_get_parameters, sirius_get_stress_tensor, sirius_import_parameters, &
+        sirius_initialize, sirius_initialize_context, sirius_option_add_string_to, &
+        sirius_option_get_length, sirius_option_get_name_and_type, sirius_option_set_double, &
+        sirius_option_set_int, sirius_option_set_logical, sirius_option_set_string, &
+        sirius_set_atom_position, sirius_set_atom_type_dion, sirius_set_atom_type_radial_grid, &
+        sirius_set_lattice_vectors, sirius_update_ground_state
    USE xc_libxc,                        ONLY: libxc_check_existence_in_libxc
 #include "./base/base_uses.f90"
 
@@ -690,9 +690,9 @@ SUBROUTINE cp_sirius_print_results(pwdft_env, print_section)
 
          CALL sirius_get_num_kpoints(ks_handler, cint)
          nkpts = cint
-         CALL sirius_get_num_bands(sctx, cint)
+         CALL sirius_get_parameters(sctx, num_bands=cint)
          nbands = cint
-         CALL sirius_get_num_spin_components(sctx, cint)
+         CALL sirius_get_parameters(sctx, num_spins=cint)
          nspins = cint
          e_fermi(:) = 0.0_dp
          ALLOCATE (energies(nbands, nspins, nkpts))

diff --git a/tests/SIRIUS/regtest-1/Au.inp b/tests/SIRIUS/regtest-1/Au.inp
@@ -29,7 +29,7 @@
        CONVERGE_BY_ENERGY 1
     &END ITERATIVE_SOLVER
     &MIXER
-       TYPE broyden1
+       TYPE broyden2
        MAX_HISTORY 8
        BETA 0.6
   &END MIXER

diff --git a/tests/SIRIUS/regtest-1/Au_GTH.inp b/tests/SIRIUS/regtest-1/Au_GTH.inp
@@ -29,7 +29,7 @@
        CONVERGE_BY_ENERGY 1
      &END ITERATIVE_SOLVER
      &MIXER
-       TYPE broyden1
+       TYPE broyden2
        MAX_HISTORY 8
      &END MIXER
   &END PW_DFT

diff --git a/tests/SIRIUS/regtest-1/Fe.inp b/tests/SIRIUS/regtest-1/Fe.inp
@@ -30,7 +30,7 @@
     &END ITERATIVE_SOLVER
     &MIXER
       BETA 0.7
-      TYPE broyden1
+      TYPE broyden2
       MAX_HISTORY 8
     &END MIXER
   &END PW_DFT

diff --git a/tests/SIRIUS/regtest-1/Fe_dos.inp b/tests/SIRIUS/regtest-1/Fe_dos.inp
@@ -30,7 +30,7 @@
     &END ITERATIVE_SOLVER
     &MIXER
       BETA 0.7
-      TYPE broyden1
+      TYPE broyden2
       MAX_HISTORY 8
     &END MIXER
     &PRINT

diff --git a/tests/SIRIUS/regtest-1/He-full-potential.inp b/tests/SIRIUS/regtest-1/He-full-potential.inp
@@ -11,7 +11,8 @@
        ELECTRONIC_STRUCTURE_METHOD  full_potential_lapwlo
        SMEARING_WIDTH 0.05
        USE_SYMMETRY true
-       NUM_MAG_DIMS 0
+       VALENCE_RELATIVITY none
+       CORE_RELATIVITY none
        NUM_FV_STATES 40
        AW_CUTOFF 8.0
        PW_CUTOFF 20.00
@@ -35,7 +36,7 @@
     &END ITERATIVE_SOLVER
     &MIXER
        BETA 0.95
-       TYPE broyden1
+       TYPE anderson
        MAX_HISTORY 8
     &END MIXER
   &END PW_DFT
@@ -44,8 +45,8 @@
          &XC_FUNCTIONAL
             &LDA_X
             &END LDA_X
-            &LDA_C_PZ
-            &END LDA_C_PZ
+            &LDA_C_VWN
+            &END LDA_C_VWN
          &END XC_FUNCTIONAL
       &END XC
     &END DFT

diff --git a/tests/SIRIUS/regtest-1/LiF.inp b/tests/SIRIUS/regtest-1/LiF.inp
@@ -29,7 +29,7 @@
     &END ITERATIVE_SOLVER
     &MIXER
        BETA 0.75
-       TYPE broyden1
+       TYPE broyden2
        MAX_HISTORY 8
     &END MIXER
   &END PW_DFT

diff --git a/tests/SIRIUS/regtest-1/NiO.inp b/tests/SIRIUS/regtest-1/NiO.inp
@@ -29,7 +29,7 @@
     &END ITERATIVE_SOLVER
     &MIXER
        BETA 0.75
-       TYPE broyden1
+       TYPE broyden2
        MAX_HISTORY 8
     &END MIXER
   &END PW_DFT

diff --git a/tests/SIRIUS/regtest-1/SrVO.inp b/tests/SIRIUS/regtest-1/SrVO.inp
@@ -29,7 +29,7 @@
     &END ITERATIVE_SOLVER
     &MIXER
        BETA 0.95
-       TYPE broyden1
+       TYPE broyden2
        MAX_HISTORY 8
     &END MIXER
   &END PW_DFT

diff --git a/tests/SIRIUS/regtest-1/TEST_FILES b/tests/SIRIUS/regtest-1/TEST_FILES
@@ -9,10 +9,10 @@
 # testing global tree creation using single exact potential, the deterministic random number generator
 #   with the standard move types, check i
 # fully test non colinear magnetism with spin orbit coupling
-Au.inp                                      85    1.0E-5            -147.22556668
-Fe.inp                                      85    1.0E-5           -253.63735188
-Fe_dos.inp                                  85    1.0E-5           -253.63735188
-He-full-potential.inp                       85    1.0E-5           -2.8347354724
-SrVO.inp                                    85    1.0E-5           -156.37672956
-LiF.inp                                     85    1.0E-5           -36.65852944
+Au.inp                                      85    1.0E-5           -147.227895856458247
+Fe.inp                                      85    1.0E-5           -253.668684545290461
+Fe_dos.inp                                  85    1.0E-5           -253.668684545287363
+He-full-potential.inp                       85    1.0E-5           -2.835116603331211
+SrVO.inp                                    85    1.0E-5           -156.387115103329052
+LiF.inp                                     85    1.0E-5           -36.658534644530739
 #EOF
diff --git a/tools/toolchain/install_cp2k_toolchain.sh b/tools/toolchain/install_cp2k_toolchain.sh
@@ -306,9 +306,9 @@ with_spla="__DONTUSE__"
 with_cosma="__INSTALL__"
 with_libvori="__INSTALL__"
 # for MPI, we try to detect system MPI variant
-with_openmpi=__SYSTEM__
-with_mpich=__SYSTEM__
-with_intelmpi=__SYSTEM__
+with_openmpi="__SYSTEM__"
+with_mpich="__SYSTEM__"
+with_intelmpi="__SYSTEM__"
 if (command -v mpirun >&- 2>&-); then
   # check if we are dealing with openmpi, mpich or intelmpi
   if (mpirun --version 2>&1 | grep -s -q "HYDRA"); then
@@ -729,8 +729,8 @@ if [ "$with_sirius" = "__INSTALL__" ]; then
   [ "$with_fftw" = "__DONTUSE__" ] && with_fftw="__INSTALL__"
   [ "$with_spglib" = "__DONTUSE__" ] && with_spglib="__INSTALL__"
   [ "$with_hdf5" = "__DONTUSE__" ] && with_hdf5="__INSTALL__"
-  [ "$with_libvdwxc" = "__DONTUSE__" ] && with_libvdwxc="__INSTALL__"
-  [ "$with_cosma" = "__DONTUSE__" ] && with_cosma="__INSTALL__"
+#  [ "$with_libvdwxc" = "__DONTUSE__" ] && with_libvdwxc="__INSTALL__"
+#  [ "$with_cosma" = "__DONTUSE__" ] && with_cosma="__INSTALL__"
 fi
 
 if [ "$with_plumed" = "__INSTALL__" ]; then

diff --git a/tools/toolchain/scripts/stage8/install_sirius.sh b/tools/toolchain/scripts/stage8/install_sirius.sh
@@ -9,8 +9,8 @@
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-sirius_ver="7.0.2"
-sirius_sha256="ee613607ce3be0b2c3f69b560b2415ce1b0e015179002aa90739430dbfaa0389"
+sirius_ver="7.2.5"
+sirius_sha256="794e03d4da91025f77542d3d593d87a8c74e980394f658a0210a4fd91c011f22"
 
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh
@@ -135,8 +135,7 @@ case "$with_sirius" in
         COMPILATION_OPTIONS="-DUSE_MKL=ON -DUSE_SCALAPACK=ON $COMPILATION_OPTIONS"
       fi
 
-      CMAKE_PREFIX_PATH="${CMAKE_PREFIX_PATH}:${SPFFT_ROOT}/lib/cmake:${SPFFT_ROOT}/lib64/cmake" \
-        cmake -DCMAKE_INSTALL_PREFIX=${pkg_install_dir} \
+      cmake -DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \
         -DCMAKE_CXXFLAGS_RELEASE="${SIRIUS_OPT}" \
         -DCMAKE_CXX_FLAGS_RELWITHDEBINFO="${SIRIUS_DBG}" \
         -DCMAKE_CXX_COMPILER="${MPICXX}" \
@@ -147,11 +146,11 @@ case "$with_sirius" in
 
       make -j $(get_nprocs) -C src >> compile.log 2>&1
 
-      install -d ${pkg_install_dir}/include >> install.log 2>&1
-      install -d ${pkg_install_dir}/lib >> install.log 2>&1
-      cp -R ../src/* ${pkg_install_dir}/include >> install.log 2>&1
-      install -m 644 src/*.a ${pkg_install_dir}/lib >> install.log 2>&1
-      install -m 644 src/mod_files/*.mod ${pkg_install_dir}/include >> install.log 2>&1
+      install -d "${pkg_install_dir}/include" >> install.log 2>&1
+      install -d "${pkg_install_dir}/lib" >> install.log 2>&1
+      cp -R ../src/* "${pkg_install_dir}/include" >> install.log 2>&1
+      install -m 644 src/*.a "${pkg_install_dir}/lib" >> install.log 2>&1
+      install -m 644 src/mod_files/*.mod "${pkg_install_dir}/include" >> install.log 2>&1
       cd ..
 
       # now do we have cuda as well

diff --git a/tools/toolchain/scripts/stage8/install_spfft.sh b/tools/toolchain/scripts/stage8/install_spfft.sh
@@ -9,8 +9,8 @@
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-spfft_ver="0.9.13"
-spfft_sha256="621543658991782dd184948082c7eea474b6759140f796bb55da2e2f654d3558"
+spfft_ver="1.0.3"
+spfft_sha256="b74ee66f766580d613bbcae91301cad545711e32c0a3e46860e0200b70915399"
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh
 source "${SCRIPT_DIR}"/signal_trap.sh
@@ -55,6 +55,7 @@ case "$with_spfft" in
         .. > cmake.log 2>&1
       make -j $(get_nprocs) > make.log 2>&1
       make -j $(get_nprocs) install > install.log 2>&1
+
       cd ..
 
       if [ "$ENABLE_CUDA" = "__TRUE__" ]; then
@@ -76,6 +77,10 @@ case "$with_spfft" in
         [ -f src/libspfft.a ] && install -m 644 src/*.a ${pkg_install_dir}/lib/cuda >> install.log 2>&1
         [ -f src/libspfft.so ] && install -m 644 src/*.so ${pkg_install_dir}/lib/cuda >> install.log 2>&1
       fi
+
+      # workaround for https://github.com/eth-cscs/SpFFT/issues/46
+      [ -d "${pkg_install_dir}/lib/cmake/spfft/modules" ] && mv "${pkg_install_dir}/lib/cmake/spfft/modules" "${pkg_install_dir}/lib/cmake/SpFFT/modules"
+
       write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage8/$(basename ${SCRIPT_NAME})"
     fi
     SPFFT_ROOT="${pkg_install_dir}"
@@ -116,7 +121,8 @@ prepend_path CPATH "$pkg_install_dir/include"
 export SPFFT_INCLUDE_DIR="$pkg_install_dir/include"
 export SPFFT_LIBS="-lspfft"
 export SPFFT_ROOT="${pkg_install_dir}"
-export PKG_CONFIG_PATH="$PKG_CONFIG_PATH:$pkg_install_dir/lib64/pkgconfig:$pkg_install_dir/lib/pkgconfig"
+prepend_path PKG_CONFIG_PATH "${pkg_install_dir}/lib/pkgconfig"
+prepend_path CMAKE_PREFIX_PATH "${pkg_install_dir}/lib/cmake/SpFFT"
 EOF
   fi
   cat << EOF >> "${BUILDDIR}/setup_spfft"
@@ -129,7 +135,6 @@ export CP_LDFLAGS="\${CP_LDFLAGS} IF_CUDA(${SPFFT_CUDA_LDFLAGS}|${SPFFT_LDFLAGS}
 export SPFFT_LIBRARY="-lspfft"
 export SPFFT_ROOT="$pkg_install_dir"
 export SPFFT_INCLUDE_DIR="$pkg_install_dir/include"
-export PKG_CONFIG_PATH="$PKG_CONFIG_PATH:$pkg_install_dir/lib64/pkgconfig:$pkg_install_dir/lib/pkgconfig"
 export SPFFT_VERSION=${spfft-ver}
 export CP_LIBS="IF_MPI(${SPFFT_LIBS}|) \${CP_LIBS}"
 EOF

diff --git a/tools/toolchain/scripts/stage8/install_spla.sh b/tools/toolchain/scripts/stage8/install_spla.sh
@@ -9,8 +9,8 @@
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-spla_ver="1.2.1"
-spla_sha256="4d7237f752dc6257778c84ee19c9635072b1cb8ce8d9ab6e34a047f63a736b29"
+spla_ver="1.4.0"
+spla_sha256="364a9fe759fddec8a0839cf79f1cf0619fc36f4d4c15f1c2b1f437249d7840c6"
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh
 source "${SCRIPT_DIR}"/signal_trap.sh
@@ -76,6 +76,10 @@ case "$with_spla" in
         [ -f src/libspla.a ] && install -m 644 src/*.a ${pkg_install_dir}/lib/cuda >> install.log 2>&1
         [ -f src/libspla.so ] && install -m 644 src/*.so ${pkg_install_dir}/lib/cuda >> install.log 2>&1
       fi
+
+      # https://github.com/eth-cscs/spla/issues/17
+      [ -d "${pkg_install_dir}/lib/cmake/spla/modules" ] && mv "${pkg_install_dir}/lib/cmake/spla/modules" "${pkg_install_dir}/lib/cmake/SPLA/modules"
+
       write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage8/$(basename ${SCRIPT_NAME})"
     fi
     SPLA_ROOT="${pkg_install_dir}"
@@ -116,7 +120,8 @@ prepend_path CPATH "$pkg_install_dir/include"
 export SPLA_INCLUDE_DIR="$pkg_install_dir/include"
 export SPLA_LIBS="-lspla"
 export SPLA_ROOT="${pkg_install_dir}"
-export PKG_CONFIG_PATH="$PKG_CONFIG_PATH:$pkg_install_dir/lib64/pkgconfig:$pkg_install_dir/lib/pkgconfig"
+prepend_path CMAKE_PREFIX_PATH "${pkg_install_dir}/lib/cmake"
+prepend_path PKG_CONFIG_PATH "${pkg_install_dir}/lib/pkgconfig"
 EOF
   fi
   cat << EOF >> "${BUILDDIR}/setup_spla"
@@ -129,7 +134,6 @@ export CP_LDFLAGS="\${CP_LDFLAGS} IF_CUDA(${SPLA_CUDA_LDFLAGS}|${SPLA_LDFLAGS})"
 export SPLA_LIBRARY="-lspla"
 export SPLA_ROOT="$pkg_install_dir"
 export SPLA_INCLUDE_DIR="$pkg_install_dir/include"
-export PKG_CONFIG_PATH="$PKG_CONFIG_PATH:$pkg_install_dir/lib64/pkgconfig:$pkg_install_dir/lib/pkgconfig"
 export SPLA_VERSION=${spla-ver}
 export CP_LIBS="IF_MPI(${SPLA_LIBS}|) \${CP_LIBS}"
 EOF