From bc43af00121a3d61384aecb66f7aee516d7be169 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=D9=85=D9=87=D8=AF=D9=8A=20=D8=B4=D9=8A=D9=86=D9=88=D9=86?= =?UTF-8?q?=20=28Mehdi=20Chinoune=29?= Date: Fri, 3 Mar 2023 10:12:26 +0100 Subject: [PATCH] [new-package] quantum-espresso 7.3.1 --- mingw-w64-quantum-espresso/.gitignore | 5 + .../001-use-srand-instead-of-srandom.patch | 33 + .../002-fix-build-devxlib-on-mingw.patch | 12 + .../003-fix-install-c-libraries.patch | 40 + .../004-fix-executable-suffix-on-mingw.patch | 1076 +++++++++++++++++ mingw-w64-quantum-espresso/PKGBUILD | 130 ++ 6 files changed, 1296 insertions(+) create mode 100644 mingw-w64-quantum-espresso/.gitignore create mode 100644 mingw-w64-quantum-espresso/001-use-srand-instead-of-srandom.patch create mode 100644 mingw-w64-quantum-espresso/002-fix-build-devxlib-on-mingw.patch create mode 100644 mingw-w64-quantum-espresso/003-fix-install-c-libraries.patch create mode 100644 mingw-w64-quantum-espresso/004-fix-executable-suffix-on-mingw.patch create mode 100644 mingw-w64-quantum-espresso/PKGBUILD diff --git a/mingw-w64-quantum-espresso/.gitignore b/mingw-w64-quantum-espresso/.gitignore new file mode 100644 index 0000000000..da823fa6af --- /dev/null +++ b/mingw-w64-quantum-espresso/.gitignore @@ -0,0 +1,5 @@ +d3q +devxlib +fox +pw2qmcpack +qe-gipaw diff --git a/mingw-w64-quantum-espresso/001-use-srand-instead-of-srandom.patch b/mingw-w64-quantum-espresso/001-use-srand-instead-of-srandom.patch new file mode 100644 index 0000000000..4b3a40165c --- /dev/null +++ b/mingw-w64-quantum-espresso/001-use-srand-instead-of-srandom.patch @@ -0,0 +1,33 @@ +--- a/XClib/beefleg.h ++++ b/XClib/beefleg.h +@@ -626,10 +626,10 @@ + + //random number generation macros + #define unirandinc0() \ +- ( ((double) random()) / ((double) RAND_MAX) ) ++ ( ((double) rand()) / ((double) RAND_MAX) ) + + #define unirandex0() \ +- ( (1.+random()) / (1.+RAND_MAX) ) ++ ( (1.+rand()) / (1.+RAND_MAX) ) + + #define normrand() \ + ( sqrt(-2.*log(unirandex0())) * cos(M_PI*2.*unirandinc0()) ) +--- a/XClib/beefun.c ++++ b/XClib/beefun.c +@@ -322,13 +322,13 @@ + // initialize pseudo random number generator + void beefrandinit_(unsigned int *seed) + { +- srandom(*seed); ++ srand(*seed); + } + + // initialize pseudo random number generator with default seed + void beefrandinitdef_() + { +- srandom(defaultseed); ++ srand(defaultseed); + } + + // calculate ensemble energies diff --git a/mingw-w64-quantum-espresso/002-fix-build-devxlib-on-mingw.patch b/mingw-w64-quantum-espresso/002-fix-build-devxlib-on-mingw.patch new file mode 100644 index 0000000000..c09490f047 --- /dev/null +++ b/mingw-w64-quantum-espresso/002-fix-build-devxlib-on-mingw.patch @@ -0,0 +1,12 @@ +--- a/external/devxlib/src/timer.c ++++ b/external/devxlib/src/timer.c +@@ -1,7 +1,9 @@ + #include + + #include ++#ifndef _WIN32 + #include ++#endif + #include + + diff --git a/mingw-w64-quantum-espresso/003-fix-install-c-libraries.patch b/mingw-w64-quantum-espresso/003-fix-install-c-libraries.patch new file mode 100644 index 0000000000..58e5bbb90e --- /dev/null +++ b/mingw-w64-quantum-espresso/003-fix-install-c-libraries.patch @@ -0,0 +1,40 @@ +--- a/Modules/CMakeLists.txt ++++ b/Modules/CMakeLists.txt +@@ -215,6 +215,7 @@ + sockets.c + stack.c) + qe_add_library(qe_modules_c ${src_modules_c}) ++set_target_properties(qe_modules_c PROPERTIES Fortran_MODULE_DIRECTORY "") + + if(TARGET gitrev) + add_dependencies(qe_modules gitrev) +--- a/UtilXlib/CMakeLists.txt ++++ b/UtilXlib/CMakeLists.txt +@@ -34,6 +34,7 @@ + memusage.c + ptrace.c) + qe_add_library(qe_utilx_c ${src_util_c}) ++set_target_properties(qe_utilx_c PROPERTIES Fortran_MODULE_DIRECTORY "") + target_link_libraries(qe_utilx + PUBLIC + qe_utilx_c # cclock is exposed by the mytime module in clocks_handler +--- a/XClib/CMakeLists.txt ++++ b/XClib/CMakeLists.txt +@@ -43,6 +43,7 @@ + pbecor.c + beefun.c) + qe_add_library(qe_libbeef ${sources_libbeef}) ++set_target_properties(qe_libbeef PROPERTIES Fortran_MODULE_DIRECTORY "") + target_link_libraries(qe_libbeef + PUBLIC + qe_openacc_c +--- a/external/pw2qmcpack/CMakeLists.txt ++++ b/external/pw2qmcpack/CMakeLists.txt +@@ -47,6 +47,7 @@ + qe_add_library(pw2qmcpack_esh5 src/esh5_interfaces.c) + target_compile_definitions(pw2qmcpack_esh5 PUBLIC "H5_USE_16_API;__HDF5_C") + target_link_libraries(pw2qmcpack_esh5 PRIVATE pw2qmcpack_hdf5_c pw2qmcpack_mpi_c) ++set_target_properties(pw2qmcpack_esh5 PROPERTIES Fortran_MODULE_DIRECTORY "") + + set(sources src/pw2qmcpack.f90) + qe_add_executable(pw2qmcpack_exe ${sources}) diff --git a/mingw-w64-quantum-espresso/004-fix-executable-suffix-on-mingw.patch b/mingw-w64-quantum-espresso/004-fix-executable-suffix-on-mingw.patch new file mode 100644 index 0000000000..b41b641e19 --- /dev/null +++ b/mingw-w64-quantum-espresso/004-fix-executable-suffix-on-mingw.patch @@ -0,0 +1,1076 @@ +--- a/CPV/CMakeLists.txt ++++ b/CPV/CMakeLists.txt +@@ -130,7 +130,7 @@ + qe_add_executable(qe_cpv_exe ${src_cp_x}) + set_target_properties(qe_cpv_exe + PROPERTIES +- OUTPUT_NAME cp.x) ++ OUTPUT_NAME cp) + target_link_libraries(qe_cpv_exe + PRIVATE + qe_modules +@@ -146,7 +146,7 @@ + qe_add_executable(qe_cpv_manycp_exe ${src_manycp_x}) + set_target_properties(qe_cpv_manycp_exe + PROPERTIES +- OUTPUT_NAME manycp.x) ++ OUTPUT_NAME manycp) + target_link_libraries(qe_cpv_manycp_exe + PRIVATE + qe_lax +@@ -161,7 +161,7 @@ + qe_add_executable(qe_cpv_cppp_exe ${src_cppp_x}) + set_target_properties(qe_cpv_cppp_exe + PROPERTIES +- OUTPUT_NAME cppp.x) ++ OUTPUT_NAME cppp) + target_link_libraries(qe_cpv_cppp_exe + PRIVATE + qe_modules +@@ -175,7 +175,7 @@ + qe_add_executable(qe_cpv_wfdd_exe ${src_wfdd_x}) + set_target_properties(qe_cpv_wfdd_exe + PROPERTIES +- OUTPUT_NAME wfdd.x) ++ OUTPUT_NAME wfdd) + target_link_libraries(qe_cpv_wfdd_exe + PRIVATE + qe_modules +--- a/EPW/CMakeLists.txt ++++ b/EPW/CMakeLists.txt +@@ -77,7 +77,7 @@ + ########################################################### + set(sources src/epw.f90) + qe_add_executable(qe_epw_exe ${sources}) +-set_target_properties(qe_epw_exe PROPERTIES OUTPUT_NAME epw.x) ++set_target_properties(qe_epw_exe PROPERTIES OUTPUT_NAME epw) + target_link_libraries(qe_epw_exe PRIVATE qe_modules qe_pw qe_fftx qe_epw qe_upflib) + + ########################################################### +@@ -85,7 +85,7 @@ + ########################################################### + set(sources ZG/src/ZG.f90) + qe_add_executable(qe_zg_exe ${sources}) +-set_target_properties(qe_zg_exe PROPERTIES OUTPUT_NAME ZG.x) ++set_target_properties(qe_zg_exe PROPERTIES OUTPUT_NAME ZG) + target_link_libraries(qe_zg_exe PRIVATE qe_modules qe_pw qe_phonon_ph qe_lr_modules qe_lapack) + + ########################################################### +@@ -93,7 +93,7 @@ + ########################################################### + set(sources ZG/src/disca.f90) + qe_add_executable(qe_zg_disca_exe ${sources}) +-set_target_properties(qe_zg_disca_exe PROPERTIES OUTPUT_NAME disca.x) ++set_target_properties(qe_zg_disca_exe PROPERTIES OUTPUT_NAME disca) + target_link_libraries(qe_zg_disca_exe PRIVATE qe_modules qe_pw qe_phonon_ph qe_lr_modules qe_lapack) + + ########################################################### +@@ -101,7 +101,7 @@ + ########################################################### + set(sources ZG/src/pp_disca.f90) + qe_add_executable(qe_zg_pp_disca_exe ${sources}) +-set_target_properties(qe_zg_pp_disca_exe PROPERTIES OUTPUT_NAME pp_disca.x) ++set_target_properties(qe_zg_pp_disca_exe PROPERTIES OUTPUT_NAME pp_disca) + target_link_libraries(qe_zg_pp_disca_exe PRIVATE qe_modules qe_lr_modules qe_lapack) + + ########################################################### +@@ -109,7 +109,7 @@ + ########################################################### + set(src_bands_unfold_x ZG/src/bands_unfold.f90) + qe_add_executable(qe_zg_bands_unfold_exe ${sources}) +-set_target_properties(qe_zg_bands_unfold_exe PROPERTIES OUTPUT_NAME bands_unfold.x) ++set_target_properties(qe_zg_bands_unfold_exe PROPERTIES OUTPUT_NAME bands_unfold) + target_link_libraries(qe_zg_bands_unfold_exe PRIVATE qe_pw qe_modules qe_pp qe_upflib) + + ########################################################### +@@ -117,7 +117,7 @@ + ########################################################### + set(sources ZG/src/pp_spctrlfn.f90) + qe_add_executable(qe_zg_pp_spctrlfn_exe ${sources}) +-set_target_properties(qe_zg_pp_spctrlfn_exe PROPERTIES OUTPUT_NAME pp_spctrlfn.x) ++set_target_properties(qe_zg_pp_spctrlfn_exe PROPERTIES OUTPUT_NAME pp_spctrlfn) + target_link_libraries(qe_zg_pp_spctrlfn_exe PRIVATE qe_modules qe_lr_modules qe_lapack) + + ########################################################### +@@ -125,7 +125,7 @@ + ########################################################### + set(src_epsilon_Gaus_x ZG/src/epsilon_Gaus.f90) + qe_add_executable(qe_zg_epsilon_Gaus_exe ${sources}) +-set_target_properties(qe_zg_epsilon_Gaus_exe PROPERTIES OUTPUT_NAME epsilon_Gaus.x) ++set_target_properties(qe_zg_epsilon_Gaus_exe PROPERTIES OUTPUT_NAME epsilon_Gaus) + target_link_libraries(qe_zg_epsilon_Gaus_exe PRIVATE qe_pw qe_modules qe_pp qe_upflib) + + ########################################################### +--- a/FFTXlib/tests/CMakeLists.txt ++++ b/FFTXlib/tests/CMakeLists.txt +@@ -5,7 +5,7 @@ + qe_add_executable(qe_fftx_test ${src_fftx_test}) + set_target_properties(qe_fftx_test + PROPERTIES +- OUTPUT_NAME qe_fftx_test.x ++ OUTPUT_NAME qe_fftx_test + RUNTIME_OUTPUT_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/bin) + target_link_libraries(qe_fftx_test + PRIVATE +@@ -28,7 +28,7 @@ + qe_add_executable(test_qe_fftx_${NAME} ${TEST_SOURCE_FILE}) + set_target_properties(test_qe_fftx_${NAME} + PROPERTIES +- OUTPUT_NAME test_qe_fftx_${NAME}.x ++ OUTPUT_NAME test_qe_fftx_${NAME} + RUNTIME_OUTPUT_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/../bin) + + target_link_libraries(test_qe_fftx_${NAME} +--- a/GWW/CMakeLists.txt ++++ b/GWW/CMakeLists.txt +@@ -248,10 +248,10 @@ + qe_add_executable(qe_gww_util_grap_exe ${src_graph_x}) + set_target_properties(qe_gww_util_grap_exe + PROPERTIES +- OUTPUT_NAME graph.x) ++ OUTPUT_NAME graph) + set_target_properties(qe_gww_util_grap_exe + PROPERTIES +- OUTPUT_NAME graph.x) ++ OUTPUT_NAME graph) + + ########################################################### + # abcoeff_to_eps.x +@@ -260,10 +260,10 @@ + qe_add_executable(qe_gww_util_abcoefftoeps_exe ${src_abcoeff_to_eps_x}) + set_target_properties(qe_gww_util_abcoefftoeps_exe + PROPERTIES +- OUTPUT_NAME abcoeff_to_eps.x) ++ OUTPUT_NAME abcoeff_to_eps) + set_target_properties(qe_gww_util_abcoefftoeps_exe + PROPERTIES +- OUTPUT_NAME abcoeff_to_eps.x) ++ OUTPUT_NAME abcoeff_to_eps) + + ########################################################### + # memory_pw4gww.x +@@ -272,10 +272,10 @@ + qe_add_executable(qe_gww_util_memorypw4gww_exe ${src_memory_pw4gww_x}) + set_target_properties(qe_gww_util_memorypw4gww_exe + PROPERTIES +- OUTPUT_NAME memory_pw4gww.x) ++ OUTPUT_NAME memory_pw4gww) + set_target_properties(qe_gww_util_memorypw4gww_exe + PROPERTIES +- OUTPUT_NAME memory_pw4gww.x) ++ OUTPUT_NAME memory_pw4gww) + + ############################################################# + # bse_main.x +@@ -284,7 +284,7 @@ + qe_add_executable(qe_gww_bse_bse_main_exe ${src_bse_main_x}) + set_target_properties(qe_gww_bse_bse_main_exe + PROPERTIES +- OUTPUT_NAME bse_main.x) ++ OUTPUT_NAME bse_main) + target_link_libraries(qe_gww_bse_bse_main_exe + PRIVATE + qe_gww_bse +@@ -303,7 +303,7 @@ + qe_add_executable(qe_gww_gww_exe ${src_gww_x}) + set_target_properties(qe_gww_gww_exe + PROPERTIES +- OUTPUT_NAME gww.x) ++ OUTPUT_NAME gww) + target_link_libraries(qe_gww_gww_exe + PRIVATE + qe_gww +@@ -318,7 +318,7 @@ + qe_add_executable(qe_gww_gww_fit_exe ${src_gww_fit_x}) + set_target_properties(qe_gww_gww_fit_exe + PROPERTIES +- OUTPUT_NAME gww_fit.x) ++ OUTPUT_NAME gww_fit) + target_link_libraries(qe_gww_gww_fit_exe + PRIVATE + qe_gww +@@ -332,7 +332,7 @@ + qe_add_executable(qe_gww_head_exe ${src_head_x}) + set_target_properties(qe_gww_head_exe + PROPERTIES +- OUTPUT_NAME head.x) ++ OUTPUT_NAME head) + target_link_libraries(qe_gww_head_exe + PRIVATE + qe_gww_head +@@ -348,7 +348,7 @@ + qe_add_executable(qe_gww_simple_exe ${src_simple_x}) + set_target_properties(qe_gww_simple_exe + PROPERTIES +- OUTPUT_NAME simple.x) ++ OUTPUT_NAME simple) + target_link_libraries(qe_gww_simple_exe + PRIVATE + qe_gww_simple +@@ -365,7 +365,7 @@ + qe_add_executable(qe_gww_simple_bse_exe ${src_simple_bse_x}) + set_target_properties(qe_gww_simple_bse_exe + PROPERTIES +- OUTPUT_NAME simple_bse.x) ++ OUTPUT_NAME simple_bse) + target_link_libraries(qe_gww_simple_bse_exe + PRIVATE + qe_gww_simplebse +@@ -379,7 +379,7 @@ + qe_add_executable(qe_gww_simple_ip_exe ${src_simple_ip_x}) + set_target_properties(qe_gww_simple_ip_exe + PROPERTIES +- OUTPUT_NAME simple_ip.x) ++ OUTPUT_NAME simple_ip) + target_link_libraries(qe_gww_simple_ip_exe + PRIVATE + qe_gww_simpleip +@@ -392,7 +392,7 @@ + qe_add_executable(qe_gww_pw4gww_exe ${src_pw4gww_pw4gww_x}) + set_target_properties(qe_gww_pw4gww_exe + PROPERTIES +- OUTPUT_NAME pw4gww.x) ++ OUTPUT_NAME pw4gww) + target_link_libraries(qe_gww_pw4gww_exe + PRIVATE + qe_gww_pw4gww +--- a/HP/CMakeLists.txt ++++ b/HP/CMakeLists.txt +@@ -62,7 +62,7 @@ + qe_add_executable(qe_hp_exe ${src_hp_x}) + set_target_properties(qe_hp_exe + PROPERTIES +- OUTPUT_NAME hp.x) ++ OUTPUT_NAME hp) + target_link_libraries(qe_hp_exe + PRIVATE + qe_pw +--- a/KCW/PP/CMakeLists.txt ++++ b/KCW/PP/CMakeLists.txt +@@ -18,7 +18,7 @@ + set(src_kcwpp_sh_x compute_self_hartree.f90) + qe_enable_cuda_fortran("${src_kcwpp_sh_x}") + qe_add_executable(qe_kcwpp_sh_exe ${src_kcwpp_sh_x}) +-set_target_properties(qe_kcwpp_sh_exe PROPERTIES OUTPUT_NAME kcwpp_sh.x) ++set_target_properties(qe_kcwpp_sh_exe PROPERTIES OUTPUT_NAME kcwpp_sh) + target_link_libraries( + qe_kcwpp_sh_exe + PRIVATE qe_pw +@@ -35,7 +35,7 @@ + set(src_kcwpp_interp_x interp_r_to_k.f90) + qe_enable_cuda_fortran("${src_kcwpp_interp_x}") + qe_add_executable(qe_kcwpp_interp_exe ${src_kcwpp_interp_x}) +-set_target_properties(qe_kcwpp_interp_exe PROPERTIES OUTPUT_NAME kcwpp_interp.x) ++set_target_properties(qe_kcwpp_interp_exe PROPERTIES OUTPUT_NAME kcwpp_interp) + target_link_libraries( + qe_kcwpp_interp_exe + PRIVATE qe_pw +@@ -51,7 +51,7 @@ + ########################################################### + set(src_ups_x ups.f90) + qe_add_executable(qe_kcwpp_ups_exe ${src_ups_x}) +-set_target_properties(qe_kcwpp_ups_exe PROPERTIES OUTPUT_NAME ups.x) ++set_target_properties(qe_kcwpp_ups_exe PROPERTIES OUTPUT_NAME ups) + target_link_libraries(qe_kcwpp_ups_exe + PRIVATE + qe_pw +--- a/KCW/src/CMakeLists.txt ++++ b/KCW/src/CMakeLists.txt +@@ -63,5 +63,5 @@ + ########################################################### + set(src_kcw_x kcw.f90) + qe_add_executable(qe_kcw_exe ${src_kcw_x}) +-set_target_properties(qe_kcw_exe PROPERTIES OUTPUT_NAME kcw.x) ++set_target_properties(qe_kcw_exe PROPERTIES OUTPUT_NAME kcw) + target_link_libraries(qe_kcw_exe PRIVATE qe_pw qe_lax qe_modules qe_kcw qe_xclib) +--- a/LAXlib/CMakeLists.txt ++++ b/LAXlib/CMakeLists.txt +@@ -87,7 +87,7 @@ + qe_add_executable(qe_lax_test ${src_lax_test}) + set_target_properties(qe_lax_test + PROPERTIES +- OUTPUT_NAME qe_lax_test.x ++ OUTPUT_NAME qe_lax_test + RUNTIME_OUTPUT_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/bin) + target_link_libraries(qe_lax_test + PRIVATE +--- a/LAXlib/tests/CMakeLists.txt ++++ b/LAXlib/tests/CMakeLists.txt +@@ -1,7 +1,7 @@ + qe_add_executable(test_qe_lax_lapack_zdotc test_lapack_zdotc.f90) + set_target_properties(test_qe_lax_lapack_zdotc + PROPERTIES +- OUTPUT_NAME test_qe_lax_lapack_zdotc.x ++ OUTPUT_NAME test_qe_lax_lapack_zdotc + RUNTIME_OUTPUT_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/../bin) + target_link_libraries(test_qe_lax_lapack_zdotc + PRIVATE +--- a/NEB/CMakeLists.txt ++++ b/NEB/CMakeLists.txt +@@ -43,7 +43,7 @@ + qe_add_executable(qe_neb_exe ${src_neb_x}) + set_target_properties(qe_neb_exe + PROPERTIES +- OUTPUT_NAME neb.x) ++ OUTPUT_NAME neb) + target_link_libraries(qe_neb_exe + PRIVATE + qe_pw +@@ -58,7 +58,7 @@ + qe_add_executable(qe_neb_pathinterpolation_exe ${src_path_interpolation_x}) + set_target_properties(qe_neb_pathinterpolation_exe + PROPERTIES +- OUTPUT_NAME path_interpolation.x) ++ OUTPUT_NAME path_interpolation) + target_link_libraries(qe_neb_pathinterpolation_exe + PRIVATE + qe_modules +--- a/PHonon/CMakeLists.txt ++++ b/PHonon/CMakeLists.txt +@@ -264,7 +264,7 @@ + set(src_phonon_x PH/phonon.f90) + qe_enable_cuda_fortran("${src_phonon_x}") + qe_add_executable(qe_phonon_ph_exe ${src_phonon_x}) +-set_target_properties(qe_phonon_ph_exe PROPERTIES OUTPUT_NAME ph.x) ++set_target_properties(qe_phonon_ph_exe PROPERTIES OUTPUT_NAME ph) + target_link_libraries(qe_phonon_ph_exe + PRIVATE + qe_openacc_fortran +@@ -280,7 +280,7 @@ + ########################################################### + set(src_dynmat_x PH/dynmat.f90) + qe_add_executable(qe_phonon_dynmat_exe ${src_dynmat_x}) +-set_target_properties(qe_phonon_dynmat_exe PROPERTIES OUTPUT_NAME dynmat.x) ++set_target_properties(qe_phonon_dynmat_exe PROPERTIES OUTPUT_NAME dynmat) + target_link_libraries(qe_phonon_dynmat_exe + PRIVATE + qe_lr_modules +@@ -294,7 +294,7 @@ + ########################################################### + set(src_q2r_x PH/q2r.f90) + qe_add_executable(qe_phonon_q2r_exe ${src_q2r_x}) +-set_target_properties(qe_phonon_q2r_exe PROPERTIES OUTPUT_NAME q2r.x) ++set_target_properties(qe_phonon_q2r_exe PROPERTIES OUTPUT_NAME q2r) + target_link_libraries(qe_phonon_q2r_exe + PRIVATE + qe_modules +@@ -305,7 +305,7 @@ + ########################################################### + set(src_dvscf_q2r_x PH/dvscf_q2r.f90) + qe_add_executable(qe_phonon_dvscf_q2r_exe ${src_dvscf_q2r_x}) +-set_target_properties(qe_phonon_dvscf_q2r_exe PROPERTIES OUTPUT_NAME dvscf_q2r.x) ++set_target_properties(qe_phonon_dvscf_q2r_exe PROPERTIES OUTPUT_NAME dvscf_q2r) + target_link_libraries(qe_phonon_dvscf_q2r_exe + PRIVATE + qe_pw +@@ -320,7 +320,7 @@ + ################################################################## + set(src_matdyn_x PH/matdyn.f90) + qe_add_executable(qe_phonon_matdyn_exe ${src_matdyn_x}) +-set_target_properties(qe_phonon_matdyn_exe PROPERTIES OUTPUT_NAME matdyn.x) ++set_target_properties(qe_phonon_matdyn_exe PROPERTIES OUTPUT_NAME matdyn) + target_link_libraries(qe_phonon_matdyn_exe + PRIVATE + qe_modules +@@ -334,7 +334,7 @@ + ########################################################### + set(src_q2qstar_x PH/q2qstar.f90) + qe_add_executable(qe_phonon_q2qstar_exe ${src_q2qstar_x}) +-set_target_properties(qe_phonon_q2qstar_exe PROPERTIES OUTPUT_NAME q2qstar.x) ++set_target_properties(qe_phonon_q2qstar_exe PROPERTIES OUTPUT_NAME q2qstar) + target_link_libraries(qe_phonon_q2qstar_exe + PRIVATE + qe_pw +@@ -347,7 +347,7 @@ + ########################################################### + set(src_lambda_x PH/lambda.f90) + qe_add_executable(qe_phonon_lambda_exe ${src_lambda_x}) +-set_target_properties(qe_phonon_lambda_exe PROPERTIES OUTPUT_NAME lambda.x) ++set_target_properties(qe_phonon_lambda_exe PROPERTIES OUTPUT_NAME lambda) + target_link_libraries(qe_phonon_lambda_exe + PRIVATE + qe_modules +@@ -358,7 +358,7 @@ + ########################################################### + set(src_alpha2f_x PH/alpha2f.f90) + qe_add_executable(qe_phonon_alpha2f_exe ${src_alpha2f_x}) +-set_target_properties(qe_phonon_alpha2f_exe PROPERTIES OUTPUT_NAME alpha2f.x) ++set_target_properties(qe_phonon_alpha2f_exe PROPERTIES OUTPUT_NAME alpha2f) + target_link_libraries(qe_phonon_alpha2f_exe + PRIVATE + qe_openacc_fortran +@@ -371,7 +371,7 @@ + ########################################################### + set(src_epa_x PH/epa.f90) + qe_add_executable(qe_phonon_epa_exe ${src_epa_x}) +-set_target_properties(qe_phonon_epa_exe PROPERTIES OUTPUT_NAME epa.x) ++set_target_properties(qe_phonon_epa_exe PROPERTIES OUTPUT_NAME epa) + target_link_libraries(qe_phonon_epa_exe + PRIVATE + qe_modules +@@ -382,7 +382,7 @@ + ########################################################### + set(src_fqha_x PH/fqha.f90) + qe_add_executable(qe_phonon_fqha_exe ${src_fqha_x}) +-set_target_properties(qe_phonon_fqha_exe PROPERTIES OUTPUT_NAME fqha.x) ++set_target_properties(qe_phonon_fqha_exe PROPERTIES OUTPUT_NAME fqha) + target_link_libraries(qe_phonon_fqha_exe + PRIVATE + qe_utilx +@@ -393,7 +393,7 @@ + ########################################################### + set(src_postahc_x PH/postahc.f90) + qe_add_executable(qe_phonon_postahc_exe ${src_postahc_x}) +-set_target_properties(qe_phonon_postahc_exe PROPERTIES OUTPUT_NAME postahc.x) ++set_target_properties(qe_phonon_postahc_exe PROPERTIES OUTPUT_NAME postahc) + target_link_libraries(qe_phonon_postahc_exe + PRIVATE + qe_modules +@@ -405,7 +405,7 @@ + set(src_phonon_phcg_x Gamma/phcg.f90) + qe_enable_cuda_fortran("${src_phonon_phcg_x}") + qe_add_executable(qe_phonon_phcg_exe ${src_phonon_phcg_x}) +-set_target_properties(qe_phonon_phcg_exe PROPERTIES OUTPUT_NAME phcg.x) ++set_target_properties(qe_phonon_phcg_exe PROPERTIES OUTPUT_NAME phcg) + target_link_libraries(qe_phonon_phcg_exe + PRIVATE + qe_pw +@@ -420,7 +420,7 @@ + ########################################################### + set(src_fd_x FD/fd.f90) + qe_add_executable(qe_phonon_fd_exe ${src_fd_x}) +-set_target_properties(qe_phonon_fd_exe PROPERTIES OUTPUT_NAME fd.x) ++set_target_properties(qe_phonon_fd_exe PROPERTIES OUTPUT_NAME fd) + target_link_libraries(qe_phonon_fd_exe + PRIVATE + qe_pw +@@ -434,7 +434,7 @@ + ########################################################### + set(src_fd_ef_x FD/fd_ef.f90) + qe_add_executable(qe_phonon_fdef_exe ${src_fd_ef_x}) +-set_target_properties(qe_phonon_fdef_exe PROPERTIES OUTPUT_NAME fd_ef.x) ++set_target_properties(qe_phonon_fdef_exe PROPERTIES OUTPUT_NAME fd_ef) + target_link_libraries(qe_phonon_fdef_exe + PRIVATE + qe_pw +@@ -448,7 +448,7 @@ + ########################################################### + set(src_fd_ifc_x FD/fd_ifc.f90) + qe_add_executable(qe_phonon_fdifc_exe ${src_fd_ifc_x}) +-set_target_properties(qe_phonon_fdifc_exe PROPERTIES OUTPUT_NAME fd_ifc.x) ++set_target_properties(qe_phonon_fdifc_exe PROPERTIES OUTPUT_NAME fd_ifc) + target_link_libraries(qe_phonon_fdifc_exe + PRIVATE + qe_pw +--- a/PP/CMakeLists.txt ++++ b/PP/CMakeLists.txt +@@ -71,7 +71,7 @@ + ########################################################### + set(src_pp_x src/postproc.f90) + qe_add_executable(qe_pp_exe ${src_pp_x}) +-set_target_properties(qe_pp_exe PROPERTIES OUTPUT_NAME pp.x) ++set_target_properties(qe_pp_exe PROPERTIES OUTPUT_NAME pp) + target_link_libraries(qe_pp_exe + PRIVATE + qe_pw +@@ -86,7 +86,7 @@ + ########################################################### + set(src_open_grid_x src/open_grid.f90) + qe_add_executable(qe_pp_opengrid_exe ${src_open_grid_x}) +-set_target_properties(qe_pp_opengrid_exe PROPERTIES OUTPUT_NAME open_grid.x) ++set_target_properties(qe_pp_opengrid_exe PROPERTIES OUTPUT_NAME open_grid) + target_link_libraries(qe_pp_opengrid_exe + PRIVATE + qe_pw +@@ -101,7 +101,7 @@ + ########################################################### + set(src_average_x src/average.f90) + qe_add_executable(qe_pp_average_exe ${src_average_x}) +-set_target_properties(qe_pp_average_exe PROPERTIES OUTPUT_NAME average.x) ++set_target_properties(qe_pp_average_exe PROPERTIES OUTPUT_NAME average) + target_link_libraries(qe_pp_average_exe + PRIVATE + qe_pw +@@ -116,7 +116,7 @@ + ########################################################### + set(src_bands_x src/bands.f90) + qe_add_executable(qe_pp_bands_exe ${src_bands_x}) +-set_target_properties(qe_pp_bands_exe PROPERTIES OUTPUT_NAME bands.x) ++set_target_properties(qe_pp_bands_exe PROPERTIES OUTPUT_NAME bands) + target_link_libraries(qe_pp_bands_exe + PRIVATE + qe_pw +@@ -129,7 +129,7 @@ + ########################################################### + set(src_dos_x src/dos.f90) + qe_add_executable(qe_pp_dos_exe ${src_dos_x}) +-set_target_properties(qe_pp_dos_exe PROPERTIES OUTPUT_NAME dos.x) ++set_target_properties(qe_pp_dos_exe PROPERTIES OUTPUT_NAME dos) + target_link_libraries(qe_pp_dos_exe + PRIVATE + qe_pw +@@ -141,7 +141,7 @@ + ########################################################### + set(src_pawplot_x src/pawplot.f90) + qe_add_executable(qe_pp_pawplot_exe ${src_pawplot_x}) +-set_target_properties(qe_pp_pawplot_exe PROPERTIES OUTPUT_NAME pawplot.x) ++set_target_properties(qe_pp_pawplot_exe PROPERTIES OUTPUT_NAME pawplot) + target_link_libraries(qe_pp_pawplot_exe + PRIVATE + qe_pw +@@ -156,7 +156,7 @@ + ########################################################### + set(src_plan_avg_x src/plan_avg.f90) + qe_add_executable(qe_pp_planavg_exe ${src_plan_avg_x}) +-set_target_properties(qe_pp_planavg_exe PROPERTIES OUTPUT_NAME plan_avg.x) ++set_target_properties(qe_pp_planavg_exe PROPERTIES OUTPUT_NAME plan_avg) + target_link_libraries(qe_pp_planavg_exe + PRIVATE + qe_pw +@@ -170,7 +170,7 @@ + ########################################################### + set(src_plotband_x src/plotband.f90) + qe_add_executable(qe_pp_plotband_exe ${src_plotband_x}) +-set_target_properties(qe_pp_plotband_exe PROPERTIES OUTPUT_NAME plotband.x) ++set_target_properties(qe_pp_plotband_exe PROPERTIES OUTPUT_NAME plotband) + target_link_libraries(qe_pp_plotband_exe + PRIVATE + qe_modules +@@ -181,7 +181,7 @@ + ########################################################### + set(src_plotproj_x src/plotproj.f90) + qe_add_executable(qe_pp_plotproj_exe ${src_plotproj_x}) +-set_target_properties(qe_pp_plotproj_exe PROPERTIES OUTPUT_NAME plotproj.x) ++set_target_properties(qe_pp_plotproj_exe PROPERTIES OUTPUT_NAME plotproj) + target_link_libraries(qe_pp_plotproj_exe + PRIVATE + qe_modules +@@ -192,7 +192,7 @@ + ########################################################### + set(src_plotrho_x src/plotrho.f90) + qe_add_executable(qe_pp_plotrho_exe ${src_plotrho_x}) +-set_target_properties(qe_pp_plotrho_exe PROPERTIES OUTPUT_NAME plotrho.x) ++set_target_properties(qe_pp_plotrho_exe PROPERTIES OUTPUT_NAME plotrho) + target_link_libraries(qe_pp_plotrho_exe + PRIVATE + qe_modules +@@ -203,7 +203,7 @@ + ########################################################### + set(src_pmw_x src/poormanwannier.f90) + qe_add_executable(qe_pp_pmw_exe ${src_pmw_x}) +-set_target_properties(qe_pp_pmw_exe PROPERTIES OUTPUT_NAME pmw.x) ++set_target_properties(qe_pp_pmw_exe PROPERTIES OUTPUT_NAME pmw) + target_link_libraries(qe_pp_pmw_exe + PRIVATE + qe_pw +@@ -218,7 +218,7 @@ + set(src_projwfc_x src/projwfc.f90 src/write_proj.f90) + qe_enable_cuda_fortran("${src_projwfc_x}") + qe_add_executable(qe_pp_projwfc_exe ${src_projwfc_x}) +-set_target_properties(qe_pp_projwfc_exe PROPERTIES OUTPUT_NAME projwfc.x) ++set_target_properties(qe_pp_projwfc_exe PROPERTIES OUTPUT_NAME projwfc) + target_link_libraries(qe_pp_projwfc_exe + PRIVATE + qe_pw +@@ -235,7 +235,7 @@ + set(src_pw2wannier90_x src/pw2wannier90.f90) + qe_enable_cuda_fortran("${src_pw2wannier90_x}") + qe_add_executable(qe_pp_pw2wannier90_exe ${src_pw2wannier90_x}) +-set_target_properties(qe_pp_pw2wannier90_exe PROPERTIES OUTPUT_NAME pw2wannier90.x) ++set_target_properties(qe_pp_pw2wannier90_exe PROPERTIES OUTPUT_NAME pw2wannier90) + target_link_libraries(qe_pp_pw2wannier90_exe + PRIVATE + qe_pw +@@ -252,7 +252,7 @@ + ########################################################### + set(src_pw2critic_x src/pw2critic.f90) + qe_add_executable(qe_pp_pw2critic_exe ${src_pw2critic_x}) +-set_target_properties(qe_pp_pw2critic_exe PROPERTIES OUTPUT_NAME pw2critic.x) ++set_target_properties(qe_pp_pw2critic_exe PROPERTIES OUTPUT_NAME pw2critic) + target_link_libraries(qe_pp_pw2critic_exe + PRIVATE + qe_pw +@@ -266,7 +266,7 @@ + ########################################################### + set(src_wfck2r_x src/wfck2r.f90) + qe_add_executable(qe_pp_wfck2r_exe ${src_wfck2r_x}) +-set_target_properties(qe_pp_wfck2r_exe PROPERTIES OUTPUT_NAME wfck2r.x) ++set_target_properties(qe_pp_wfck2r_exe PROPERTIES OUTPUT_NAME wfck2r) + target_link_libraries(qe_pp_wfck2r_exe + PRIVATE + qe_pw +@@ -280,7 +280,7 @@ + ########################################################### + set(src_initial_state_x src/initial_state.f90) + qe_add_executable(qe_pp_initial_state_exe ${src_initial_state_x}) +-set_target_properties(qe_pp_initial_state_exe PROPERTIES OUTPUT_NAME initial_state.x) ++set_target_properties(qe_pp_initial_state_exe PROPERTIES OUTPUT_NAME initial_state) + target_link_libraries(qe_pp_initial_state_exe + PRIVATE + qe_pw +@@ -294,7 +294,7 @@ + ########################################################### + set(src_pw2gw_x src/pw2gw.f90) + qe_add_executable(qe_pp_pw2gw_exe ${src_pw2gw_x}) +-set_target_properties(qe_pp_pw2gw_exe PROPERTIES OUTPUT_NAME pw2gw.x) ++set_target_properties(qe_pp_pw2gw_exe PROPERTIES OUTPUT_NAME pw2gw) + target_link_libraries(qe_pp_pw2gw_exe + PRIVATE + qe_pw +@@ -309,7 +309,7 @@ + ########################################################### + set(src_pw2gt_x src/pw2gt.f90) + qe_add_executable(qe_pp_pw2gt_exe ${src_pw2gt_x}) +-set_target_properties(qe_pp_pw2gt_exe PROPERTIES OUTPUT_NAME pw2gt.x) ++set_target_properties(qe_pp_pw2gt_exe PROPERTIES OUTPUT_NAME pw2gt) + target_link_libraries(qe_pp_pw2gt_exe + PRIVATE + qe_pw +@@ -325,14 +325,14 @@ + ########################################################### + set(src_sumpdos_x src/sumpdos.f90) + qe_add_executable(qe_pp_sumpdos_exe ${src_sumpdos_x}) +-set_target_properties(qe_pp_sumpdos_exe PROPERTIES OUTPUT_NAME sumpdos.x) ++set_target_properties(qe_pp_sumpdos_exe PROPERTIES OUTPUT_NAME sumpdos) + + ########################################################### + # epsilon.x + ########################################################### + set(src_epsilon_x src/epsilon.f90) + qe_add_executable(qe_pp_epsilon_exe ${src_epsilon_x}) +-set_target_properties(qe_pp_epsilon_exe PROPERTIES OUTPUT_NAME epsilon.x) ++set_target_properties(qe_pp_epsilon_exe PROPERTIES OUTPUT_NAME epsilon) + target_link_libraries(qe_pp_epsilon_exe + PRIVATE + qe_pw +@@ -345,7 +345,7 @@ + ########################################################### + set(src_d3hess_x src/d3hess.f90) + qe_add_executable(qe_pp_d3hess_exe ${src_d3hess_x}) +-set_target_properties(qe_pp_d3hess_exe PROPERTIES OUTPUT_NAME d3hess.x) ++set_target_properties(qe_pp_d3hess_exe PROPERTIES OUTPUT_NAME d3hess) + target_link_libraries(qe_pp_d3hess_exe + PRIVATE + qe_pw +@@ -359,7 +359,7 @@ + ########################################################### + set(src_wannier_ham_x src/wannier_ham.f90) + qe_add_executable(qe_pp_wannierham_exe ${src_wannier_ham_x}) +-set_target_properties(qe_pp_wannierham_exe PROPERTIES OUTPUT_NAME wannier_ham.x) ++set_target_properties(qe_pp_wannierham_exe PROPERTIES OUTPUT_NAME wannier_ham) + target_link_libraries(qe_pp_wannierham_exe + PRIVATE + qe_pw +@@ -372,7 +372,7 @@ + ########################################################### + set(src_wannier_plot_x src/wannier_plot.f90) + qe_add_executable(qe_pp_wannierplot_exe ${src_wannier_plot_x}) +-set_target_properties(qe_pp_wannierplot_exe PROPERTIES OUTPUT_NAME wannier_plot.x) ++set_target_properties(qe_pp_wannierplot_exe PROPERTIES OUTPUT_NAME wannier_plot) + target_link_libraries(qe_pp_wannierplot_exe + PRIVATE + qe_pw +@@ -386,7 +386,7 @@ + ########################################################### + set(src_molecularpdos_x src/molecularpdos.f90) + qe_add_executable(qe_pp_molecularpdos_exe ${src_molecularpdos_x}) +-set_target_properties(qe_pp_molecularpdos_exe PROPERTIES OUTPUT_NAME molecularpdos.x) ++set_target_properties(qe_pp_molecularpdos_exe PROPERTIES OUTPUT_NAME molecularpdos) + target_link_libraries(qe_pp_molecularpdos_exe + PRIVATE + qe_modules +@@ -397,7 +397,7 @@ + ########################################################### + set(src_pw2bgw_x src/pw2bgw.f90) + qe_add_executable(qe_pp_pw2bgw_exe ${src_pw2bgw_x}) +-set_target_properties(qe_pp_pw2bgw_exe PROPERTIES OUTPUT_NAME pw2bgw.x) ++set_target_properties(qe_pp_pw2bgw_exe PROPERTIES OUTPUT_NAME pw2bgw) + target_link_libraries(qe_pp_pw2bgw_exe + PRIVATE + qe_pw +@@ -413,7 +413,7 @@ + ########################################################### + set(src_fs_x src/fermisurface.f90) + qe_add_executable(qe_pp_fermisurface_exe ${src_fs_x}) +-set_target_properties(qe_pp_fermisurface_exe PROPERTIES OUTPUT_NAME fs.x) ++set_target_properties(qe_pp_fermisurface_exe PROPERTIES OUTPUT_NAME fs) + target_link_libraries(qe_pp_fermisurface_exe + PRIVATE + qe_pw +@@ -425,7 +425,7 @@ + ########################################################### + set(src_fermi_velocity_x src/fermi_velocity.f90) + qe_add_executable(qe_pp_fermivelocity_exe ${src_fermi_velocity_x}) +-set_target_properties(qe_pp_fermivelocity_exe PROPERTIES OUTPUT_NAME fermi_velocity.x) ++set_target_properties(qe_pp_fermivelocity_exe PROPERTIES OUTPUT_NAME fermi_velocity) + target_link_libraries(qe_pp_fermivelocity_exe + PRIVATE + qe_pw +@@ -437,7 +437,7 @@ + ########################################################### + set(src_fermi_proj_x src/fermi_proj.f90) + qe_add_executable(qe_pp_fermiproj_exe ${src_fermi_proj_x}) +-set_target_properties(qe_pp_fermiproj_exe PROPERTIES OUTPUT_NAME fermi_proj.x) ++set_target_properties(qe_pp_fermiproj_exe PROPERTIES OUTPUT_NAME fermi_proj) + target_link_libraries(qe_pp_fermiproj_exe + PRIVATE + qe_pw +@@ -450,7 +450,7 @@ + ########################################################### + set(src_ppacf_x src/ppacf.f90) + qe_add_executable(qe_pp_ppacf_exe ${src_ppacf_x}) +-set_target_properties(qe_pp_ppacf_exe PROPERTIES OUTPUT_NAME ppacf.x) ++set_target_properties(qe_pp_ppacf_exe PROPERTIES OUTPUT_NAME ppacf) + target_link_libraries(qe_pp_ppacf_exe + PRIVATE + qe_pw +@@ -469,7 +469,7 @@ + simple_transport/src/lint.f90 + simple_transport/src/ef.f90) + qe_add_executable(qe_pp_st_ef_exe ${src_ef_x}) +-set_target_properties(qe_pp_st_ef_exe PROPERTIES OUTPUT_NAME ef.x) ++set_target_properties(qe_pp_st_ef_exe PROPERTIES OUTPUT_NAME ef) + target_link_libraries(qe_pp_st_ef_exe + PRIVATE + qe_openmp_fortran) +@@ -484,7 +484,7 @@ + simple_transport/src/vband_ibz.f90 + simple_transport/src/dos.f90) + qe_add_executable(qe_pp_st_dos_exe ${src_dos_sp_x}) +-set_target_properties(qe_pp_st_dos_exe PROPERTIES OUTPUT_NAME dos_sp.x) ++set_target_properties(qe_pp_st_dos_exe PROPERTIES OUTPUT_NAME dos_sp) + target_link_libraries(qe_pp_st_dos_exe + PRIVATE + qe_openmp_fortran) +@@ -498,7 +498,7 @@ + simple_transport/src/vband_ibz.f90 + simple_transport/src/fermi_int_0.f90) + qe_add_executable(qe_pp_st_fermiint0_exe ${src_fermi_int_0_x}) +-set_target_properties(qe_pp_st_fermiint0_exe PROPERTIES OUTPUT_NAME fermi_int_0.x) ++set_target_properties(qe_pp_st_fermiint0_exe PROPERTIES OUTPUT_NAME fermi_int_0) + target_link_libraries(qe_pp_st_ef_exe + PRIVATE + qe_openmp_fortran) +@@ -508,7 +508,7 @@ + ########################################################### + set(sources src/postrism.f90) + qe_add_executable(qe_pp_rism_exe ${sources}) +-set_target_properties(qe_pp_rism_exe PROPERTIES OUTPUT_NAME pprism.x) ++set_target_properties(qe_pp_rism_exe PROPERTIES OUTPUT_NAME pprism) + target_link_libraries(qe_pp_rism_exe + PRIVATE + qe_pw +@@ -527,7 +527,7 @@ + simple_transport/src/vband_ibz.f90 + simple_transport/src/fermi_int_1.f90) + qe_add_executable(qe_pp_st_fermiint1_exe ${src_fermi_int_1_x}) +-set_target_properties(qe_pp_st_fermiint1_exe PROPERTIES OUTPUT_NAME fermi_int_1.x) ++set_target_properties(qe_pp_st_fermiint1_exe PROPERTIES OUTPUT_NAME fermi_int_1) + target_link_libraries(qe_pp_st_ef_exe + PRIVATE + qe_openmp_fortran) +@@ -538,7 +538,7 @@ + if (QE_ENABLE_OSCDFT) + set(src_oscdft_pp_x src/oscdft_pp.f90) + qe_add_executable(qe_oscdft_pp_exe ${src_oscdft_pp_x}) +- set_target_properties(qe_oscdft_pp_exe PROPERTIES OUTPUT_NAME oscdft_pp.x) ++ set_target_properties(qe_oscdft_pp_exe PROPERTIES OUTPUT_NAME oscdft_pp) + target_link_libraries(qe_oscdft_pp_exe + PRIVATE + qe_pw +@@ -557,7 +557,7 @@ + if (QE_ENABLE_OSCDFT) + set(src_oscdft_et_x src/oscdft_et.f90) + qe_add_executable(qe_oscdft_et_exe ${src_oscdft_et_x}) +- set_target_properties(qe_oscdft_et_exe PROPERTIES OUTPUT_NAME oscdft_et.x) ++ set_target_properties(qe_oscdft_et_exe PROPERTIES OUTPUT_NAME oscdft_et) + target_link_libraries(qe_oscdft_et_exe + PRIVATE + qe_pw +--- a/PW/CMakeLists.txt ++++ b/PW/CMakeLists.txt +@@ -328,7 +328,7 @@ + qe_add_executable(qe_pw_exe ${src_pw_x}) + set_target_properties(qe_pw_exe + PROPERTIES +- OUTPUT_NAME pw.x) ++ OUTPUT_NAME pw) + target_link_libraries(qe_pw_exe + PRIVATE + qe_pw +@@ -343,7 +343,7 @@ + qe_add_executable(qe_pw_tools_ibrav2cell_exe ${src_ibrav2cell_X}) + set_target_properties(qe_pw_tools_ibrav2cell_exe + PROPERTIES +- OUTPUT_NAME ibrav2cell.x) ++ OUTPUT_NAME ibrav2cell) + target_link_libraries(qe_pw_tools_ibrav2cell_exe + PRIVATE + qe_pw +@@ -356,7 +356,7 @@ + qe_add_executable(qe_pw_tools_cell2ibrav_exe ${src_cell2ibrav_x}) + set_target_properties(qe_pw_tools_cell2ibrav_exe + PROPERTIES +- OUTPUT_NAME cell2ibrav.x) ++ OUTPUT_NAME cell2ibrav) + target_link_libraries(qe_pw_tools_cell2ibrav_exe + PRIVATE + qe_pw +@@ -369,7 +369,7 @@ + qe_add_executable(qe_pw_tools_ev_exe ${src_ev_x}) + set_target_properties(qe_pw_tools_ev_exe + PROPERTIES +- OUTPUT_NAME ev.x) ++ OUTPUT_NAME ev) + target_link_libraries(qe_pw_tools_ev_exe + PRIVATE + qe_pw +@@ -382,7 +382,7 @@ + qe_add_executable(qe_pw_tools_kpoints_exe ${src_kpoints_x}) + set_target_properties(qe_pw_tools_kpoints_exe + PROPERTIES +- OUTPUT_NAME kpoints.x) ++ OUTPUT_NAME kpoints) + target_link_libraries(qe_pw_tools_kpoints_exe + PRIVATE + qe_pw +@@ -395,7 +395,7 @@ + qe_add_executable(qe_pw_tools_pwi2xsf_exe ${src_pwi2xsf_x}) + set_target_properties(qe_pw_tools_pwi2xsf_exe + PROPERTIES +- OUTPUT_NAME pwi2xsf.x) ++ OUTPUT_NAME pwi2xsf) + target_link_libraries(qe_pw_tools_pwi2xsf_exe + PRIVATE + qe_pw +@@ -408,7 +408,7 @@ + qe_add_executable(qe_pw_tools_scan_ibrav_exe ${src_scan_ibrav_x}) + set_target_properties(qe_pw_tools_scan_ibrav_exe + PROPERTIES +- OUTPUT_NAME scan_ibrav.x) ++ OUTPUT_NAME scan_ibrav) + target_link_libraries(qe_pw_tools_scan_ibrav_exe + PRIVATE + qe_pw +--- a/PWCOND/CMakeLists.txt ++++ b/PWCOND/CMakeLists.txt +@@ -41,7 +41,7 @@ + src/transmit.f90) + + qe_add_executable(qe_pwcond_exe ${sources}) +-set_target_properties(qe_pwcond_exe PROPERTIES OUTPUT_NAME pwcond.x) ++set_target_properties(qe_pwcond_exe PROPERTIES OUTPUT_NAME pwcond) + target_link_libraries(qe_pwcond_exe + PRIVATE + qe_pw +--- a/QEHeat/CMakeLists.txt ++++ b/QEHeat/CMakeLists.txt +@@ -38,7 +38,7 @@ + set(src_all_currents_x src/all_currents.f90) + qe_enable_cuda_fortran("${src_all_currents_x}") + qe_add_executable(qe_qeheat_exe ${src_all_currents_x}) +-set_target_properties(qe_qeheat_exe PROPERTIES OUTPUT_NAME all_currents.x) ++set_target_properties(qe_qeheat_exe PROPERTIES OUTPUT_NAME all_currents) + target_link_libraries(qe_qeheat_exe + PRIVATE + qe_pw +--- a/TDDFPT/CMakeLists.txt ++++ b/TDDFPT/CMakeLists.txt +@@ -82,7 +82,7 @@ + qe_add_executable(qe_tddfpt_turbolanczos_exe ${src_turbo_lanczos_x}) + set_target_properties(qe_tddfpt_turbolanczos_exe + PROPERTIES +- OUTPUT_NAME turbo_lanczos.x) ++ OUTPUT_NAME turbo_lanczos) + target_link_libraries(qe_tddfpt_turbolanczos_exe + PRIVATE + qe_openacc_fortran +@@ -103,7 +103,7 @@ + qe_add_executable(qe_tddfpt_turbodavidson_exe ${src_turbo_davidson_x}) + set_target_properties(qe_tddfpt_turbodavidson_exe + PROPERTIES +- OUTPUT_NAME turbo_davidson.x) ++ OUTPUT_NAME turbo_davidson) + target_link_libraries(qe_tddfpt_turbodavidson_exe + PRIVATE + qe_openacc_fortran +@@ -124,7 +124,7 @@ + qe_add_executable(qe_tddfpt_turboeels_exe ${src_turbo_eels_x}) + set_target_properties(qe_tddfpt_turboeels_exe + PROPERTIES +- OUTPUT_NAME turbo_eels.x) ++ OUTPUT_NAME turbo_eels) + target_link_libraries(qe_tddfpt_turboeels_exe + PRIVATE + qe_openacc_fortran +@@ -149,7 +149,7 @@ + qe_add_executable(qe_tddfpt_turbomagnon_exe ${src_turbomagnon_x}) + set_target_properties(qe_tddfpt_turbomagnon_exe + PROPERTIES +- OUTPUT_NAME turbo_magnon.x) ++ OUTPUT_NAME turbo_magnon) + target_link_libraries(qe_tddfpt_turbomagnon_exe + PRIVATE + qe_openacc_fortran +@@ -169,7 +169,7 @@ + qe_add_executable(qe_tddfpt_turbospectrum_exe ${src_tddfpt_turbospectrum_x}) + set_target_properties(qe_tddfpt_turbospectrum_exe + PROPERTIES +- OUTPUT_NAME turbo_spectrum.x) ++ OUTPUT_NAME turbo_spectrum) + target_link_libraries(qe_tddfpt_turbospectrum_exe + PRIVATE + qe_modules +--- a/UtilXlib/CMakeLists.txt ++++ b/UtilXlib/CMakeLists.txt +@@ -124,7 +124,7 @@ + qe_add_executable(${TGT_NAME} ${src_test}) + set_target_properties(${TGT_NAME} + PROPERTIES +- OUTPUT_NAME ${TGT_NAME}.x ++ OUTPUT_NAME ${TGT_NAME} + RUNTIME_OUTPUT_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/bin) + target_link_libraries(${TGT_NAME} + PRIVATE +--- a/XClib/CMakeLists.txt ++++ b/XClib/CMakeLists.txt +@@ -59,7 +59,7 @@ + qe_add_executable(qe_xc_infos ${sources_xc_infos}) + set_target_properties(qe_xc_infos + PROPERTIES +- OUTPUT_NAME qe_xc_infos.x ++ OUTPUT_NAME qe_xc_infos + RUNTIME_OUTPUT_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/bin) + target_link_libraries(qe_xc_infos + PRIVATE +@@ -85,7 +85,7 @@ + qe_add_executable(qe_xclib_test ${sources_xc_ltest}) + set_target_properties(qe_xclib_test + PROPERTIES +- OUTPUT_NAME qe_xclib_test.x ++ OUTPUT_NAME qe_xclib_test + RUNTIME_OUTPUT_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/bin) + target_link_libraries(qe_xclib_test + PRIVATE +--- a/XSpectra/CMakeLists.txt ++++ b/XSpectra/CMakeLists.txt +@@ -53,7 +53,7 @@ + qe_add_executable(qe_xspectra_exe ${sources}) + set_target_properties(qe_xspectra_exe + PROPERTIES +- OUTPUT_NAME xspectra.x) ++ OUTPUT_NAME xspectra) + target_link_libraries(qe_xspectra_exe + PRIVATE + qe_pw +@@ -69,7 +69,7 @@ + qe_add_executable(qe_xspectra_spectracorrection_exe ${src_spectra_correction_x}) + set_target_properties(qe_xspectra_spectracorrection_exe + PROPERTIES +- OUTPUT_NAME spectra_correction.x) ++ OUTPUT_NAME spectra_correction) + target_link_libraries(qe_xspectra_spectracorrection_exe + PRIVATE + qe_modules +@@ -85,7 +85,7 @@ + qe_add_executable(qe_xspectra_molecularnexafs_exe ${src_molecularnexafs_x}) + set_target_properties(qe_xspectra_molecularnexafs_exe + PROPERTIES +- OUTPUT_NAME molecularnexafs.x) ++ OUTPUT_NAME molecularnexafs) + target_link_libraries(qe_xspectra_molecularnexafs_exe + PRIVATE + qe_xspectra +--- a/atomic/CMakeLists.txt ++++ b/atomic/CMakeLists.txt +@@ -109,7 +109,7 @@ + ########################################################### + set(sources src/ld1.f90) + qe_add_executable(qe_atomic_exe ${sources}) +-set_target_properties(qe_atomic_exe PROPERTIES OUTPUT_NAME ld1.x) ++set_target_properties(qe_atomic_exe PROPERTIES OUTPUT_NAME ld1) + target_link_libraries(qe_atomic_exe + PRIVATE + qe_upflib +--- a/dft-d3/CMakeLists.txt ++++ b/dft-d3/CMakeLists.txt +@@ -22,7 +22,7 @@ + qe_add_executable(qe_atomic_test_exe ${src_dftd3_test}) + set_target_properties(qe_atomic_test_exe + PROPERTIES +- OUTPUT_NAME qe_dftd3_test_atomic.x ++ OUTPUT_NAME qe_dftd3_test_atomic + RUNTIME_OUTPUT_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/bin) + target_link_libraries(qe_atomic_test_exe + PRIVATE +--- a/external/pw2qmcpack/CMakeLists.txt ++++ b/external/pw2qmcpack/CMakeLists.txt +@@ -51,7 +51,7 @@ + + set(sources src/pw2qmcpack.f90) + qe_add_executable(pw2qmcpack_exe ${sources}) +-set_target_properties(pw2qmcpack_exe PROPERTIES OUTPUT_NAME pw2qmcpack.x) ++set_target_properties(pw2qmcpack_exe PROPERTIES OUTPUT_NAME pw2qmcpack) + target_link_libraries(pw2qmcpack_exe + PRIVATE + qe_mpi_fortran +--- a/test-suite/CMakeLists.txt ++++ b/test-suite/CMakeLists.txt +@@ -158,7 +158,7 @@ + + set(test_name "${test_name_prefix}--${test_input_file_name_no_extension}") + # prefer $) but currently target names don't match test_category +- set(test_binary "${qe_BINARY_DIR}/bin/${test_category}.x") ++ set(test_binary "${qe_BINARY_DIR}/bin/${test_category}") + set(test_input_relative "../${test_input_file}") + #message("test name : ${test_name}") + #message("last test name : ${last_test_name}") +--- a/test-suite/benchmarks/CMakeLists.txt ++++ b/test-suite/benchmarks/CMakeLists.txt +@@ -21,7 +21,7 @@ + ${test_work_dir}/${test_input_file} SYMBOLIC) + + set(test_name "benchmark--${test_category}_${test_input_file_name_no_extension}") +- set(test_binary "${qe_BINARY_DIR}/bin/${test_category}.x") ++ set(test_binary "${qe_BINARY_DIR}/bin/${test_category}") + + message(VERBOSE "test name : ${test_name}") + qe_runner(${test_name} ${test_category} ${test_binary} ${test_input_file} "${test_input_file_name_no_extension}.out") +--- a/upflib/CMakeLists.txt ++++ b/upflib/CMakeLists.txt +@@ -75,7 +75,7 @@ + qe_add_executable(qe_upflib_virtual_v2_exe ${src_virtual_v2_x}) + set_target_properties(qe_upflib_virtual_v2_exe + PROPERTIES +- OUTPUT_NAME virtual_v2.x) ++ OUTPUT_NAME virtual_v2) + target_link_libraries(qe_upflib_virtual_v2_exe + PRIVATE + qe_upflib) +@@ -89,7 +89,7 @@ + qe_add_executable(qe_upflib_upfconv_exe ${src_upfconv_x}) + set_target_properties(qe_upflib_upfconv_exe + PROPERTIES +- OUTPUT_NAME upfconv.x) ++ OUTPUT_NAME upfconv) + target_link_libraries(qe_upflib_upfconv_exe + PRIVATE + qe_upflib) +@@ -103,7 +103,7 @@ + qe_add_executable(qe_upflib_casino2upf_exe ${src_casino2upf_x}) + set_target_properties(qe_upflib_casino2upf_exe + PROPERTIES +- OUTPUT_NAME casino2upf.x) ++ OUTPUT_NAME casino2upf) + target_link_libraries(qe_upflib_casino2upf_exe + PRIVATE + qe_upflib) +@@ -114,7 +114,7 @@ + qe_add_executable(qe_upflib_hgh2qe_exe hgh2qe.f90) + set_target_properties(qe_upflib_hgh2qe_exe + PROPERTIES +- OUTPUT_NAME hgh2qe.x) ++ OUTPUT_NAME hgh2qe) + + ############################################################################ + qe_install_targets(qe_xml diff --git a/mingw-w64-quantum-espresso/PKGBUILD b/mingw-w64-quantum-espresso/PKGBUILD new file mode 100644 index 0000000000..f30e210afe --- /dev/null +++ b/mingw-w64-quantum-espresso/PKGBUILD @@ -0,0 +1,130 @@ +# Contributor: Mehdi Chinoune + +_realname=quantum-espresso +pkgbase=mingw-w64-${_realname} +pkgname=("${MINGW_PACKAGE_PREFIX}-${_realname}") +pkgver=7.3.1 +pkgrel=1 +_d3q_commit=87685245bc5bc14f226fc18e5126305501b368e8 +_devxlib_commit=a6b89ef77b1ceda48e967921f1f5488d2df9226d +_fox_commit=3453648e6837658b747b895bb7bef4b1ed2eac40 +_pw2qmcpack_commit=f72ab25fa4ea755c1b4b230ae8074b47d5509c70 +_qe_gipaw_commit=75b01b694c9ba4df55d294cacc27cf28591b2161 +pkgdesc="opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization (mingw-w64)" +arch=('any') +mingw_arch=('ucrt64') +url='http://www.quantum-espresso.org/' +msys2_repository_url="https://gitlab.com/QEF/q-e" +msys2_references=( + 'aur: quantum-espresso' +) +license=('spdx:GPL-2.0-or-later') +depends=("${MINGW_PACKAGE_PREFIX}-fftw" + "${MINGW_PACKAGE_PREFIX}-gcc-libs" + $([[ ${MINGW_PACKAGE_PREFIX} == *-clang-* ]] || echo "${MINGW_PACKAGE_PREFIX}-gcc-libgfortran") + "${MINGW_PACKAGE_PREFIX}-hdf5" + "${MINGW_PACKAGE_PREFIX}-libmbd" + #"${MINGW_PACKAGE_PREFIX}-libxc" + "${MINGW_PACKAGE_PREFIX}-omp" + "${MINGW_PACKAGE_PREFIX}-openblas") +makedepends=("${MINGW_PACKAGE_PREFIX}-cc" + "${MINGW_PACKAGE_PREFIX}-fc" + "${MINGW_PACKAGE_PREFIX}-cmake" + "${MINGW_PACKAGE_PREFIX}-ninja" + "${MINGW_PACKAGE_PREFIX}-wannier90" + #"${MINGW_PACKAGE_PREFIX}-environ" + "git") +source=("https://gitlab.com/QEF/q-e/-/archive/qe-${pkgver}/q-e-qe-${pkgver}.tar.bz2" + #"d3q::git+https://github.com/anharmonic/d3q#commit=${_d3q_commit}" + "devxlib::git+https://gitlab.com/max-centre/components/devicexlib#commit=${_devxlib_commit}" + "fox::git+https://github.com/pietrodelugas/fox#commit=${_fox_commit}" + "pw2qmcpack::git+https://github.com/QMCPACK/pw2qmcpack#commit=${_pw2qmcpack_commit}" + #"qe-gipaw::git+https://github.com/dceresoli/qe-gipaw#commit=${_qe_gipaw_commit}" + "001-use-srand-instead-of-srandom.patch" + "002-fix-build-devxlib-on-mingw.patch" + "003-fix-install-c-libraries.patch" + "004-fix-executable-suffix-on-mingw.patch") +sha256sums=('4955e4ca5e47a0faafefc72442155bef02ff94c8b796698ad81d4804a1cf6d88' + 'ef02c13a1ea73f38f0b81edd281c991c25bf045307ceb305f5c0f96b743d1556' + '8625181b53f2b616a0f704507b4f2381f7b9fabe02078dfb74ab41ee11f5c260' + 'f0f5ebece3f0142e0d0b476db9547d8501de80259bc6409e9b108b887e4cc058' + '2e18a13c194328516176c2bc2429ac230c9fc585381aa238e586b6034a7df0cb' + 'faaf147678e0c79a6678c5463dd5a466769257968275ef562f40ad1a0c2aacc6' + '8620f943efd69971a1ca9cd3f0bfe35a1f73a771bf30b1b3516bf74d9a2ca702' + '7ce3be146fca1868ad94f2fc7c91ad767e3ce359eadbaf0c3d275290c3fd16f0') +noextract=("q-e-qe-${pkgver}.tar.bz2") + +apply_patch_with_msg() { + for _patch in "$@" + do + msg2 "Applying ${_patch}" + patch -Nbp1 -i "${srcdir}/${_patch}" + done +} + +prepare() { + echo "Extracting q-e-qe-${pkgver}.tar.bz2..." + tar -xjf q-e-qe-${pkgver}.tar.bz2 || true + + for _ext_prj in devxlib fox pw2qmcpack; do + mv ${_ext_prj} q-e-qe-${pkgver}/external/ + done + + cd "${srcdir}"/q-e-qe-${pkgver} + apply_patch_with_msg \ + 001-use-srand-instead-of-srandom.patch \ + 002-fix-build-devxlib-on-mingw.patch \ + 003-fix-install-c-libraries.patch \ + 004-fix-executable-suffix-on-mingw.patch +} + +build() { + declare -a _extra_config + if check_option "debug" "n"; then + _extra_config+=("-DCMAKE_BUILD_TYPE=Release") + else + _extra_config+=("-DCMAKE_BUILD_TYPE=Debug") + fi + + if [[ ${MINGW_PACKAGE_PREFIX} != *-clang-* ]]; then + export FFLAGS=" -Wno-missing-include-dirs -w" + fi + + CFLAGS+=" -Wno-incompatible-pointer-types" \ + MSYS2_ARG_CONV_EXCL="-DCMAKE_INSTALL_PREFIX=" \ + "${MINGW_PREFIX}"/bin/cmake.exe -Wno-dev \ + -GNinja \ + -DCMAKE_INSTALL_PREFIX="${MINGW_PREFIX}" \ + "${_extra_config[@]}" \ + -DBUILD_SHARED_LIBS=OFF \ + -DQE_ENABLE_FOX=ON \ + -DQE_ENABLE_HDF5=ON \ + -DQE_ENABLE_OPENMP=ON \ + -DQE_ENABLE_ENVIRON=OFF \ + -DQE_ENABLE_LIBXC=OFF \ + -DQE_ENABLE_MPI=OFF \ + -DQE_ENABLE_TEST=OFF \ + -DQE_ENABLE_PLUGINS="pw2qmcpack;legacy" \ + -DQE_DEVICEXLIB_INTERNAL=ON \ + -DQE_FOX_INTERNAL=ON \ + -DQE_MBD_INTERNAL=OFF \ + -DQE_WANNIER90_INTERNAL=OFF \ + -DQE_FFTW_VENDOR="FFTW3" \ + -DBLA_VENDOR=OpenBLAS \ + -S q-e-qe-${pkgver} \ + -B build-${MSYSTEM} + + "${MINGW_PREFIX}"/bin/cmake.exe --build build-${MSYSTEM} +} + +package() { + DESTDIR="${pkgdir}" "${MINGW_PREFIX}"/bin/cmake.exe --install build-${MSYSTEM} + + install -Dm644 "${srcdir}"/q-e-qe-${pkgver}/License \ + "${pkgdir}"${MINGW_PREFIX}/share/licenses/${_realname}/LICENSE + + local PREFIX_WIN=$(cygpath -wm ${MINGW_PREFIX}) + for _f in "${pkgdir}${MINGW_PREFIX}"/lib/cmake/qe/*.cmake; do + sed -e "s|${PREFIX_WIN}|\$\{_IMPORT_PREFIX\}|g" -i ${_f} + done +}