diff --git a/.gitignore b/.gitignore index 6b53f59..7de92f0 100644 --- a/.gitignore +++ b/.gitignore @@ -7,3 +7,4 @@ /psi4public-926879e243ce44dcc0ecfe7cda680a01383982fd.tar.gz /psi4public-2118f2f5b5ffbe66932b8a1f20f4553cd3ee9415.tar.gz /psi4-add49b95b6be2441c522f71bddb47f1371e16958.tar.gz +/psi4-1.2.1.tar.gz diff --git a/psi4-1.1-fedora.patch b/psi4-1.1-fedora.patch deleted file mode 100644 index 43a7e3a..0000000 --- a/psi4-1.1-fedora.patch +++ /dev/null @@ -1,184 +0,0 @@ -diff -up psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/chemps2/CMakeLists.txt.fedora psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/chemps2/CMakeLists.txt ---- psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/chemps2/CMakeLists.txt.fedora 2017-05-16 11:02:04.000000000 -0700 -+++ psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/chemps2/CMakeLists.txt 2017-05-16 13:29:07.539864765 -0700 -@@ -1,58 +1,5 @@ --if(${ENABLE_CheMPS2}) -- find_package(CheMPS2 1.8.3 CONFIG QUIET) -- -- if(${CheMPS2_FOUND}) -- get_property(_loc TARGET CheMPS2::chemps2 PROPERTY LOCATION) -- message(STATUS "${Cyan}Found CheMPS2${ColourReset}: ${_loc} (found version ${CheMPS2_VERSION})") -- add_library(chemps2_external INTERFACE) # dummy -- -- # reset below necessary as find_package clears it. better solution sought -- set(TargetHDF5_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/TargetHDF5 CACHE PATH "path to externally detected CheMPS2Config.cmake" FORCE) -- else() -- include(ExternalProject) -- message(STATUS "Suitable CheMPS2 could not be located, ${Magenta}Building CheMPS2${ColourReset} instead.") -- -- if(${BUILD_SHARED_LIBS}) -- set(_a_only OFF) -- set(_so_only ON) -- else() -- set(_a_only ON) -- set(_so_only OFF) -- endif() -- -- ExternalProject_Add(chemps2_external -- DEPENDS lapack_external -- hdf5_external -- GIT_REPOSITORY https://github.com/SebWouters/CheMPS2 -- GIT_TAG 55d6b38 # v1.8.3-12 -- UPDATE_COMMAND "" -- CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -- -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -- -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -- -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} -- -DCMAKE_INSTALL_LIBDIR=${CMAKE_INSTALL_LIBDIR} -- -DCMAKE_INSTALL_BINDIR=${CMAKE_INSTALL_BINDIR} -- -DCMAKE_INSTALL_INCLUDEDIR=${CMAKE_INSTALL_INCLUDEDIR} -- -DSTATIC_ONLY=${_a_only} -- -DSHARED_ONLY=${_so_only} -- -DENABLE_OPENMP=${ENABLE_OPENMP} # relevant -- -DENABLE_XHOST=${ENABLE_XHOST} -- -DBUILD_FPIC=${BUILD_FPIC} -- -DENABLE_GENERIC=${ENABLE_GENERIC} -- -DCMAKE_RANLIB=${CMAKE_RANLIB} -- -DCMAKE_AR=${CMAKE_AR} -- -DCMAKE_NM=${CMAKE_NM} -- -DENABLE_TESTS=OFF -- -DTargetLAPACK_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/TargetLAPACK -- -DTargetHDF5_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/TargetHDF5 -- CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS} -- -DCMAKE_CXX_FLAGS:STRING=${CMAKE_CXX_FLAGS} -- INSTALL_COMMAND ${CMAKE_MAKE_PROGRAM} install -- DESTDIR=${CMAKE_BINARY_DIR}/stage) -- -- set(CheMPS2_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/CheMPS2 CACHE PATH "path to internally built CheMPS2Config.cmake" FORCE) -- endif() --else() -- add_library(chemps2_external INTERFACE) # dummy --endif() -- -+add_library(chemps2_external INTERFACE) # dummy -+add_library(CheMPS2::chemps2 INTERFACE IMPORTED) -+set_property(TARGET CheMPS2::chemps2 PROPERTY INTERFACE_LINK_LIBRARIES "-lchemps2") -+set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DUSING_CheMPS2") -+set(CheMPS2_FOUND 1) -diff -up psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/libint/CMakeLists.txt.fedora psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/libint/CMakeLists.txt ---- psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/libint/CMakeLists.txt.fedora 2017-05-16 11:02:04.000000000 -0700 -+++ psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/libint/CMakeLists.txt 2017-05-16 13:29:49.527740960 -0700 -@@ -1,35 +1,4 @@ --find_package(Libint 1.2.0 CONFIG QUIET COMPONENTS ${MAX_AM_ERI}) -- --if(${Libint_FOUND}) -- get_property(_loc TARGET Libint::int PROPERTY LOCATION) -- message(STATUS "${Cyan}Found Libint ${Libint_MAX_AM_ERI}${ColourReset}: ${_loc} (found version ${Libint_VERSION})") -- add_library(libint_external INTERFACE) # dummy --else() -- include(ExternalProject) -- message(STATUS "Suitable Libint could not be located, ${Magenta}Building Libint${ColourReset} instead.") -- ExternalProject_Add(libint_external -- GIT_REPOSITORY https://github.com/evaleev/libint -- GIT_TAG 3f14ff0 # v1.2.1 release-1-2-1 -- UPDATE_COMMAND "" -- CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -- -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -- -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -- -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} -- -DCMAKE_INSTALL_LIBDIR=${CMAKE_INSTALL_LIBDIR} -- -DCMAKE_INSTALL_INCLUDEDIR=${CMAKE_INSTALL_INCLUDEDIR} -- -DMAX_AM_ERI=${MAX_AM_ERI} -- -DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS} -- # OpenMP irrelevant -- -DENABLE_XHOST=${ENABLE_XHOST} -- -DBUILD_FPIC=${BUILD_FPIC} -- -DENABLE_GENERIC=${ENABLE_GENERIC} -- -DLIBC_INTERJECT=${LIBC_INTERJECT} -- -DMERGE_LIBDERIV_INCLUDEDIR=ON -- CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS} -- -DCMAKE_CXX_FLAGS:STRING=${CMAKE_CXX_FLAGS} -- INSTALL_COMMAND ${CMAKE_MAKE_PROGRAM} install -- DESTDIR=${CMAKE_BINARY_DIR}/stage) -- -- set(Libint_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/Libint CACHE PATH "path to internally built LibintConfig.cmake" FORCE) --endif() -- -+add_library(libint_external INTERFACE) # dummy -+add_library(Libint::libint INTERFACE IMPORTED) -+set_property(TARGET Libint::libint PROPERTY INTERFACE_LINK_LIBRARIES "-lderiv -lint") -+set(libint_FOUND 1) -diff -up psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/pybind11/CMakeLists.txt.fedora psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/pybind11/CMakeLists.txt ---- psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/pybind11/CMakeLists.txt.fedora 2017-05-16 11:02:04.000000000 -0700 -+++ psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/external/upstream/pybind11/CMakeLists.txt 2017-05-16 13:29:07.539864765 -0700 -@@ -1,22 +1,2 @@ --find_package(pybind11 2.0.0 CONFIG QUIET) -- --if(${pybind11_FOUND}) -- message(STATUS "${Cyan}Found pybind11${ColourReset}: ${pybind11_INCLUDE_DIR} (found version ${pybind11_VERSION})") -- add_library(pybind11_external INTERFACE) # dummy --else() -- include(ExternalProject) -- message(STATUS "Suitable pybind11 could not be located, ${Magenta}Building pybind11${ColourReset} instead.") -- ExternalProject_Add(pybind11_external -- GIT_REPOSITORY https://github.com/pybind/pybind11 -- GIT_TAG v2.0.0 -- UPDATE_COMMAND "" -- CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -- -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -- -DCMAKE_INSTALL_INCLUDEDIR=${CMAKE_INSTALL_INCLUDEDIR} -- -DPYBIND11_TEST=OFF -- INSTALL_COMMAND ${CMAKE_MAKE_PROGRAM} install -- DESTDIR=${CMAKE_BINARY_DIR}/stage) -- -- set(pybind11_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/pybind11 CACHE PATH "path to internally built pybind11Config.cmake" FORCE) --endif() -- -+add_library(pybind11_external INTERFACE) # dummy -+set(pybind11_FOUND 1) -diff -up psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/psi4/CMakeLists.txt.fedora psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/psi4/CMakeLists.txt ---- psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/psi4/CMakeLists.txt.fedora 2017-05-16 11:02:04.000000000 -0700 -+++ psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/psi4/CMakeLists.txt 2017-05-16 13:30:01.582992528 -0700 -@@ -64,10 +64,11 @@ else() - endif () - - if(${ENABLE_CheMPS2}) -- find_package(CheMPS2 1.8.3 CONFIG REQUIRED) -- get_property(_loc TARGET CheMPS2::chemps2 PROPERTY LOCATION) -- list(APPEND _addons ${_loc}) -- message(STATUS "${Cyan}Using CheMPS2${ColourReset}: ${_loc} (version ${CheMPS2_VERSION})") -+ add_library(chemps2_external INTERFACE) # dummy -+ add_library(CheMPS2::chemps2 INTERFACE IMPORTED) -+ set_property(TARGET CheMPS2::chemps2 PROPERTY INTERFACE_LINK_LIBRARIES "-lchemps2") -+ set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DUSING_CheMPS2") -+ set(CheMPS2_FOUND 1) - else() - message(STATUS "Disabled CheMPS2") - endif () -@@ -108,10 +109,10 @@ else() - message(STATUS "Disabled gdma") - endif() - --find_package(Libint 1.2.0 CONFIG REQUIRED COMPONENTS ${MAX_AM_ERI}) --get_property(_loc TARGET Libint::int PROPERTY LOCATION) --list(APPEND _addons ${_loc}) --message(STATUS "${Cyan}Using Libint ${Libint_MAX_AM_ERI}${ColourReset}: ${_loc} (version ${Libint_VERSION})") -+add_library(libint_external INTERFACE) # dummy -+add_library(Libint::libint INTERFACE IMPORTED) -+set_property(TARGET Libint::libint PROPERTY INTERFACE_LINK_LIBRARIES "-lderiv -lint") -+set(libint_FOUND 1) - - if(${ENABLE_PCMSolver}) - find_package(PCMSolver 1.1.10 CONFIG REQUIRED) -diff -up psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/psi4/src/psi4/libmints/eri.h.fedora psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/psi4/src/psi4/libmints/eri.h ---- psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/psi4/src/psi4/libmints/eri.h.fedora 2017-05-16 11:02:04.000000000 -0700 -+++ psi4-d2ca81edc24b30d391009dba3bab530db77df2bc/psi4/src/psi4/libmints/eri.h 2017-05-16 13:29:07.539864765 -0700 -@@ -30,7 +30,7 @@ - #define _psi_src_lib_libmints_eri_h - - #include --#include -+#include - #include "psi4/libmints/twobody.h" - - namespace psi { diff --git a/psi4-1.2.1-fedora.patch b/psi4-1.2.1-fedora.patch new file mode 100644 index 0000000..2f5a858 --- /dev/null +++ b/psi4-1.2.1-fedora.patch @@ -0,0 +1,138 @@ +diff -up psi4-1.2.1/CMakeLists.txt.fedora psi4-1.2.1/CMakeLists.txt +--- psi4-1.2.1/CMakeLists.txt.fedora 2018-07-25 05:11:25.000000000 +0300 ++++ psi4-1.2.1/CMakeLists.txt 2018-09-22 22:32:40.620646299 +0300 +@@ -181,7 +181,6 @@ ExternalProject_Add(psi4-core + ambit_external + chemps2_external + dkh_external +- libefp_external + erd_external + gau2grid_external + gdma_external +@@ -189,7 +188,6 @@ ExternalProject_Add(psi4-core + pcmsolver_external + pybind11_external + simint_external +- libxc_external + SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/psi4 + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} +diff -up psi4-1.2.1/external/upstream/CMakeLists.txt.fedora psi4-1.2.1/external/upstream/CMakeLists.txt +--- psi4-1.2.1/external/upstream/CMakeLists.txt.fedora 2018-07-25 05:11:25.000000000 +0300 ++++ psi4-1.2.1/external/upstream/CMakeLists.txt 2018-09-22 22:32:56.907548015 +0300 +@@ -2,14 +2,12 @@ foreach(dir pybind11 + ambit + chemps2 + dkh +- libefp + erd + gau2grid + gdma + libint + pcmsolver + simint +- libxc + ) + add_subdirectory(${dir}) + endforeach() +diff -up psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt.fedora psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt +--- psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt.fedora 2018-07-25 05:11:25.000000000 +0300 ++++ psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt 2018-09-22 22:29:03.672957943 +0300 +@@ -1,4 +1,4 @@ +-find_package(pybind11 2.2.3 EXACT CONFIG QUIET) ++find_package(pybind11 2.2.2 CONFIG QUIET) + + if(${pybind11_FOUND}) + message(STATUS "${Cyan}Found pybind11${ColourReset}: ${pybind11_INCLUDE_DIR} (found version ${pybind11_VERSION})") +diff -up psi4-1.2.1/psi4/CMakeLists.txt.fedora psi4-1.2.1/psi4/CMakeLists.txt +--- psi4-1.2.1/psi4/CMakeLists.txt.fedora 2018-07-25 05:11:25.000000000 +0300 ++++ psi4-1.2.1/psi4/CMakeLists.txt 2018-09-22 22:29:03.673957937 +0300 +@@ -46,7 +46,7 @@ endif() + + # << Pybind11 & Python >> + set(PYBIND11_CPP_STANDARD "-std=c++${CMAKE_CXX_STANDARD}") +-find_package(pybind11 2.2.3 EXACT CONFIG REQUIRED) ++find_package(pybind11 2.2.2 CONFIG REQUIRED) + message(STATUS "${Cyan}Using pybind11${ColourReset}: ${pybind11_INCLUDE_DIR} (version ${pybind11_VERSION} for Py${PYTHON_VERSION_STRING} and ${PYBIND11_CPP_STANDARD})") + message(STATUS "${Cyan}Using Python ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR}${ColourReset}: ${PYTHON_EXECUTABLE}") + +@@ -65,14 +65,10 @@ else() + message(STATUS "Disabled ambit") + endif () + +-if(${ENABLE_CheMPS2}) +- find_package(CheMPS2 1.8.3 CONFIG REQUIRED) +- get_property(_loc TARGET CheMPS2::chemps2 PROPERTY LOCATION) +- list(APPEND _addons ${_loc}) +- message(STATUS "${Cyan}Using CheMPS2${ColourReset}: ${_loc} (version ${CheMPS2_VERSION})") +-else() +- message(STATUS "Disabled CheMPS2") +-endif () ++add_library(chemps2_external INTERFACE) # dummy ++add_library(CheMPS2::chemps2 INTERFACE IMPORTED) ++set_property(TARGET CheMPS2::chemps2 PROPERTY INTERFACE_LINK_LIBRARIES "-lchemps2") ++set(chemps2_FOUND 1) + + if(${ENABLE_dkh}) + find_package(dkh 1.2 CONFIG REQUIRED) +@@ -83,14 +79,10 @@ else() + message(STATUS "Disabled dkh") + endif() + +-if(${ENABLE_libefp}) +- find_package(libefp 1.5.0 CONFIG REQUIRED COMPONENTS shallow) +- get_property(_loc TARGET libefp::efp PROPERTY LOCATION) +- list(APPEND _addons ${_loc}) +- message(STATUS "${Cyan}Using libefp${ColourReset}: ${_loc} (version ${libefp_VERSION})") +-else() +- message(STATUS "Disabled libefp") +-endif() ++add_library(libefp_external INTERFACE) # dummy ++add_library(libefp::efp INTERFACE IMPORTED) ++set_property(TARGET libefp::efp PROPERTY INTERFACE_LINK_LIBRARIES "-lefp") ++set(libefp_FOUND 1) + + if(${ENABLE_erd}) + find_package(erd 3.0.6 CONFIG REQUIRED) +@@ -115,10 +107,10 @@ else() + message(STATUS "Disabled gdma") + endif() + +-find_package(Libint 1.2.0 CONFIG REQUIRED COMPONENTS ${MAX_AM_ERI}) +-get_property(_loc TARGET Libint::int PROPERTY LOCATION) +-list(APPEND _addons ${_loc}) +-message(STATUS "${Cyan}Using Libint ${Libint_MAX_AM_ERI}${ColourReset}: ${_loc} (version ${Libint_VERSION})") ++add_library(libint_external INTERFACE) # dummy ++add_library(Libint::libint INTERFACE IMPORTED) ++set_property(TARGET Libint::libint PROPERTY INTERFACE_LINK_LIBRARIES "-lderiv -lint") ++set(libint_FOUND 1) + + if(${ENABLE_PCMSolver}) + find_package(PCMSolver 1.2.1 CONFIG REQUIRED) +@@ -138,10 +130,10 @@ else() + message(STATUS "Disabled simint") + endif() + +-find_package(Libxc 4.0.2 CONFIG REQUIRED) +-get_property(_loc TARGET Libxc::xc PROPERTY LOCATION) +-list(APPEND _addons ${_loc}) +-message(STATUS "${Cyan}Using Libxc${ColourReset}: ${_loc} (version ${Libxc_VERSION})") ++add_library(Libxc_external INTERFACE) # dummy ++add_library(Libxc::xc INTERFACE IMPORTED) ++set_property(TARGET Libxc::xc PROPERTY INTERFACE_LINK_LIBRARIES "-lxc") ++set(Libxc_FOUND 1) + + if(APPLE) + set(PRE_LIBRARY_OPTION -Wl,-all_load) +diff -up psi4-1.2.1/psi4/src/psi4/libmints/eri.h.fedora psi4-1.2.1/psi4/src/psi4/libmints/eri.h +--- psi4-1.2.1/psi4/src/psi4/libmints/eri.h.fedora 2018-07-25 05:11:25.000000000 +0300 ++++ psi4-1.2.1/psi4/src/psi4/libmints/eri.h 2018-09-22 22:29:03.673957937 +0300 +@@ -30,7 +30,7 @@ + #define _psi_src_lib_libmints_eri_h + + #include +-#include ++#include + #include "psi4/libmints/twobody.h" + + namespace psi { diff --git a/psi4-include.patch b/psi4-include.patch deleted file mode 100644 index a5d921f..0000000 --- a/psi4-include.patch +++ /dev/null @@ -1,11 +0,0 @@ -diff -up psi4-2118f2f5b5ffbe66932b8a1f20f4553cd3ee9415/psi4/src/psi4/libpsio/aio_handler.cc.inc psi4-2118f2f5b5ffbe66932b8a1f20f4553cd3ee9415/psi4/src/psi4/libpsio/aio_handler.cc ---- psi4-2118f2f5b5ffbe66932b8a1f20f4553cd3ee9415/psi4/src/psi4/libpsio/aio_handler.cc.inc 2017-03-02 02:39:29.000000000 +0100 -+++ psi4-2118f2f5b5ffbe66932b8a1f20f4553cd3ee9415/psi4/src/psi4/libpsio/aio_handler.cc 2017-03-02 16:23:57.896421578 +0100 -@@ -39,6 +39,7 @@ - #include - #include - #include -+#include - - using namespace std; - diff --git a/psi4-wrong-definition.patch b/psi4-wrong-definition.patch deleted file mode 100644 index 1b13581..0000000 --- a/psi4-wrong-definition.patch +++ /dev/null @@ -1,12 +0,0 @@ -diff -ru psi4-add49b95b6be2441c522f71bddb47f1371e16958/psi4/src/export_functional.cc psi4-add49b95b6be2441c522f71bddb47f1371e16958_patched/psi4/src/export_functional.cc ---- psi4-add49b95b6be2441c522f71bddb47f1371e16958/psi4/src/export_functional.cc 2017-05-17 10:01:40.000000000 +0200 -+++ psi4-add49b95b6be2441c522f71bddb47f1371e16958_patched/psi4/src/export_functional.cc 2018-08-09 13:38:22.174066224 +0200 -@@ -109,7 +109,7 @@ - def("set_meta_cutoff", &Functional::set_meta_cutoff, "docstring"). - def("set_parameter", &Functional::set_parameter, "docstring"). - def("print_out", &Functional::py_print, "docstring"). -- def("print_detail",&SuperFunctional::py_print_detail, "docstring"); -+ def("print_detail",&Functional::py_print_detail, "docstring"); - - py::class_ >(m, "VBase", "docstring"). - def_static("build", [](std::shared_ptr &basis, std::shared_ptr &func, std::string type){ diff --git a/psi4.spec b/psi4.spec index 19d06a3..607993d 100644 --- a/psi4.spec +++ b/psi4.spec @@ -1,28 +1,21 @@ # Run tests? ATLAS is not thread-safe so some fail as of 2017-05-16 %bcond_with tests -# git snapshot -%global commit add49b95b6be2441c522f71bddb47f1371e16958 -%global shortcommit %(c=%{commit}; echo ${c:0:7}) - # Define a macro for calling ../configure instead of ./configure %global dconfigure %(printf %%s '%configure' | sed 's!\./configure!../configure!g') Name: psi4 Epoch: 1 -Version: 1.1 -Release: 8.%{shortcommit}git%{?dist} +Version: 1.2.1 +Release: 1%{?dist} Summary: An ab initio quantum chemistry package Group: Applications/Engineering License: LGPLv3 and MIT URL: http://www.psicode.org/ -Source0: https://github.com/psi4/psi4/archive/%{commit}/psi4-%{commit}.tar.gz +Source0: https://github.com/psi4/psi4/archive/v%{version}/psi4-%{version}.tar.gz # Use system packages -Patch0: psi4-1.1-fedora.patch -# Correct usage of wrong datatype that is incompatible -# with system header. -Patch1: psi4-wrong-definition.patch +Patch0: psi4-1.2.1-fedora.patch BuildRequires: cmake BuildRequires: bison-devel @@ -39,9 +32,8 @@ BuildRequires: atlas-devel BuildRequires: CheMPS2-devel BuildRequires: libint-devel >= 1.1.5-3 BuildRequires: pybind11-static - -# Not in Fedora yet -#BuildRequires: libefp-devel +BuildRequires: gau2grid-devel +BuildRequires: libefp-devel BuildRequires: python3-devel >= 2.7 BuildRequires: python3-numpy @@ -94,9 +86,8 @@ Requires: cmake This package contains static libraries and development headers for psi. %prep -%setup -q -n psi4-%{commit} +%setup -q %patch0 -p1 -b .fedora -%patch1 -p1 %build export F77=gfortran @@ -106,11 +97,12 @@ mkdir objdir-%{_target_platform} cd objdir-%{_target_platform} %cmake .. \ -DENABLE_OPENMP=ON -DENABLE_MPI=OFF -DENABLE_XHOST=OFF \ - -DLAPACK_LIBRARIES='%{_libdir}/atlas/libtatlas.so' -DENABLE_AUTO_LAPACK=OFF \ + -DBLAS_LIBRARIES='%{_libdir}/atlas/libtatlas.so' -DLAPACK_LIBRARIES='%{_libdir}/atlas/libtatlas.so' -DENABLE_AUTO_LAPACK=OFF \ -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ \ -DCUSTOM_C_FLAGS='%{optflags} -std=c11 -DNDEBUG' -DCUSTOM_CXX_FLAGS='%{optflags} -std=c++11 -DNDEBUG' \ -DCUSTOM_Fortran_FLAGS='-I%{_libdir}/gfortran/modules %{optflags} -DNDEBUG' \ - -DCMAKE_BUILD_TYPE=Release -DENABLE_CheMPS2=ON -DCMAKE_INSTALL_LIBDIR="%{_lib}" + -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_LIBDIR="%{_lib}" \ + -DENABLE_CheMPS2=ON -DENABLE_libefp=ON # Build program make %{?_smp_mflags} VERBOSE=1 @@ -150,6 +142,9 @@ ctest -L quicktests %{_libdir}/psi4/ %changelog +* Fri Sep 22 2018 Susi Lehtola - 1:1.2.1-1 +- Update to 1.2.1. + * Fri Aug 10 2018 Marcel Plch - 1:1.1-8.add49b9git - Patch for pybind 2.2.3 diff --git a/sources b/sources index 6da22a4..7f88df7 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (psi4-add49b95b6be2441c522f71bddb47f1371e16958.tar.gz) = 1c7a7e805bf3be50f5bec67015a255eccf69fd2edf9e5691b5297c086e71603932fae2ac20c32712b3eb3575d006d901109f730b4d61ffe38abfc62512bfc73c +SHA512 (psi4-1.2.1.tar.gz) = 8d30d2e972e533e1ec72b8fbe38df85ee354e9bbaf1fd50d0185fb1880f47815fcb46e534e8675c150a99f869199e5004f6cf1810f1e024445b7f7cc6848ba72