Merge pull request #146 from wistaria/espresso-7.3

[espresso] New upstream version 7.3
wistaria · Feb 17, 2024 · 8659b4f · 8659b4f
2 parents f4147cf + 631ffc8
commit 8659b4f
Show file tree

Hide file tree

Showing 3 changed files with 157 additions and 1 deletion.
diff --git a/apps/espresso/patch/espresso-7.2.patch b/apps/espresso/patch/espresso-7.2.patch
@@ -0,0 +1,78 @@
+diff -urN q-e-qe-7.2.orig/CMakeLists.txt q-e-qe-7.2/CMakeLists.txt
+--- q-e-qe-7.2.orig/CMakeLists.txt	2023-03-28 01:12:09
++++ q-e-qe-7.2/CMakeLists.txt	2024-02-17 14:00:53
+@@ -500,16 +500,8 @@
+ ###########################################################
+ # SCALAPACK
+ # The following targets will be defined:
+-add_library(qe_scalapack INTERFACE)
+-qe_install_targets(qe_scalapack)
+-###########################################################
+ if(QE_ENABLE_SCALAPACK)
+-    find_package(SCALAPACK REQUIRED QUIET)
+-    message(STATUS "Found SCALAPACK: ${SCALAPACK_LIBRARIES};${SCALAPACK_LINKER_FLAGS}")
+-    target_link_libraries(qe_scalapack
+-        INTERFACE
+-            ${SCALAPACK_LIBRARIES}
+-            ${SCALAPACK_LINKER_FLAGS})
++    find_package(scalapack REQUIRED)
+     if(QE_ENABLE_SCALAPACK_QRCP)
+         include(CheckFortranFunctionExists)
+         set(CMAKE_REQUIRED_LIBRARIES "${SCALAPACK_LIBRARIES}")
+@@ -552,7 +544,7 @@
+             ${ELPA_LIBRARIES}
+             ${ELPA_LIBRARIES_DEP}
+             ${ELPA_LINKER_FLAGS}
+-            qe_scalapack)
++            scalapack)
+     target_include_directories(qe_elpa
+         INTERFACE
+             ${ELPA_Fortran_MODS_DIR}
+diff -urN q-e-qe-7.2.orig/GWW/CMakeLists.txt q-e-qe-7.2/GWW/CMakeLists.txt
+--- q-e-qe-7.2.orig/GWW/CMakeLists.txt	2023-03-28 01:12:09
++++ q-e-qe-7.2/GWW/CMakeLists.txt	2024-02-17 14:00:53
+@@ -183,7 +183,7 @@
+ qe_add_library(qe_gww_pw4gww ${src_pw4gww})
+ target_link_libraries(qe_gww_pw4gww
+     PRIVATE
+-        qe_scalapack
++        scalapack
+         qe_pw
+         qe_modules
+         qe_gww
+diff -urN q-e-qe-7.2.orig/KS_Solvers/CMakeLists.txt q-e-qe-7.2/KS_Solvers/CMakeLists.txt
+--- q-e-qe-7.2.orig/KS_Solvers/CMakeLists.txt	2023-03-28 01:12:09
++++ q-e-qe-7.2/KS_Solvers/CMakeLists.txt	2024-02-17 14:00:53
+@@ -109,7 +109,7 @@
+ qe_add_library(qe_kssolver_ppcg ${src_ppcg})
+ target_link_libraries(qe_kssolver_ppcg
+     PRIVATE
+-        qe_scalapack
++        scalapack
+         qe_openmp_fortran
+         qe_lax
+         qe_utilx
+diff -urN q-e-qe-7.2.orig/LAXlib/CMakeLists.txt q-e-qe-7.2/LAXlib/CMakeLists.txt
+--- q-e-qe-7.2.orig/LAXlib/CMakeLists.txt	2023-03-28 01:12:09
++++ q-e-qe-7.2/LAXlib/CMakeLists.txt	2024-02-17 14:00:53
+@@ -18,7 +18,7 @@
+     PRIVATE
+         qe_elpa
+         qe_lapack
+-        qe_scalapack
++        scalapack
+         qe_openmp_fortran
+         qe_mpi_fortran
+         qe_utilx
+diff -urN q-e-qe-7.2.orig/PW/CMakeLists.txt q-e-qe-7.2/PW/CMakeLists.txt
+--- q-e-qe-7.2.orig/PW/CMakeLists.txt	2023-03-28 01:12:09
++++ q-e-qe-7.2/PW/CMakeLists.txt	2024-02-17 14:00:53
+@@ -303,7 +303,7 @@
+         qe_device_lapack  
+         qe_hdf5_fortran
+         qe_elpa
+-        qe_scalapack
++        scalapack
+         qe_lax
+         qe_kssolver_davidson
+         qe_kssolver_cg
diff --git a/apps/espresso/patch/espresso-7.3.patch b/apps/espresso/patch/espresso-7.3.patch
@@ -0,0 +1,78 @@
+diff -urN q-e-qe-7.3.orig/CMakeLists.txt q-e-qe-7.3/CMakeLists.txt
+--- q-e-qe-7.3.orig/CMakeLists.txt	2023-12-16 06:03:38
++++ q-e-qe-7.3/CMakeLists.txt	2024-02-17 13:57:24
+@@ -496,16 +496,8 @@
+ ###########################################################
+ # SCALAPACK
+ # The following targets will be defined:
+-add_library(qe_scalapack INTERFACE)
+-qe_install_targets(qe_scalapack)
+-###########################################################
+ if(QE_ENABLE_SCALAPACK)
+-    find_package(SCALAPACK REQUIRED QUIET)
+-    message(STATUS "Found SCALAPACK: ${SCALAPACK_LIBRARIES};${SCALAPACK_LINKER_FLAGS}")
+-    target_link_libraries(qe_scalapack
+-        INTERFACE
+-            ${SCALAPACK_LIBRARIES}
+-            ${SCALAPACK_LINKER_FLAGS})
++    find_package(scalapack REQUIRED)
+     if(QE_ENABLE_SCALAPACK_QRCP)
+         include(CheckFortranFunctionExists)
+         set(CMAKE_REQUIRED_LIBRARIES "${SCALAPACK_LIBRARIES}")
+@@ -548,7 +540,7 @@
+             ${ELPA_LIBRARIES}
+             ${ELPA_LIBRARIES_DEP}
+             ${ELPA_LINKER_FLAGS}
+-            qe_scalapack)
++            scalapack)
+     target_include_directories(qe_elpa
+         INTERFACE
+             ${ELPA_Fortran_MODS_DIR}
+diff -urN q-e-qe-7.3.orig/GWW/CMakeLists.txt q-e-qe-7.3/GWW/CMakeLists.txt
+--- q-e-qe-7.3.orig/GWW/CMakeLists.txt	2023-12-16 06:03:38
++++ q-e-qe-7.3/GWW/CMakeLists.txt	2024-02-17 13:39:33
+@@ -183,7 +183,7 @@
+ qe_add_library(qe_gww_pw4gww ${src_pw4gww})
+ target_link_libraries(qe_gww_pw4gww
+     PRIVATE
+-        qe_scalapack
++        scalapack
+         qe_pw
+         qe_modules
+         qe_gww
+diff -urN q-e-qe-7.3.orig/KS_Solvers/CMakeLists.txt q-e-qe-7.3/KS_Solvers/CMakeLists.txt
+--- q-e-qe-7.3.orig/KS_Solvers/CMakeLists.txt	2023-12-16 06:03:38
++++ q-e-qe-7.3/KS_Solvers/CMakeLists.txt	2024-02-17 13:39:33
+@@ -109,7 +109,7 @@
+ qe_add_library(qe_kssolver_ppcg ${src_ppcg})
+ target_link_libraries(qe_kssolver_ppcg
+     PRIVATE
+-        qe_scalapack
++        scalapack
+         qe_openmp_fortran
+         qe_lax
+         qe_utilx
+diff -urN q-e-qe-7.3.orig/LAXlib/CMakeLists.txt q-e-qe-7.3/LAXlib/CMakeLists.txt
+--- q-e-qe-7.3.orig/LAXlib/CMakeLists.txt	2023-12-16 06:03:38
++++ q-e-qe-7.3/LAXlib/CMakeLists.txt	2024-02-17 13:39:33
+@@ -18,7 +18,7 @@
+     PRIVATE
+         qe_elpa
+         qe_lapack
+-        qe_scalapack
++        scalapack
+         qe_openmp_fortran
+         qe_mpi_fortran
+         qe_utilx
+diff -urN q-e-qe-7.3.orig/PW/CMakeLists.txt q-e-qe-7.3/PW/CMakeLists.txt
+--- q-e-qe-7.3.orig/PW/CMakeLists.txt	2023-12-16 06:03:38
++++ q-e-qe-7.3/PW/CMakeLists.txt	2024-02-17 13:39:33
+@@ -292,7 +292,7 @@
+         qe_device_lapack  
+         qe_hdf5_fortran
+         qe_elpa
+-        qe_scalapack
++        scalapack
+         qe_lax
+         qe_kssolver_davidson
+         qe_kssolver_cg
diff --git a/apps/espresso/version.sh b/apps/espresso/version.sh
@@ -1,4 +1,4 @@
-ESPRESSO_VERSION="7.1"
+ESPRESSO_VERSION="7.3"
 ESPRESSO_MA_REVISION=1
 
 __NAME__=espresso