diff --git a/psi4-b167f473-fedora.patch b/psi4-b167f473-fedora.patch index 1259689..3178667 100644 --- a/psi4-b167f473-fedora.patch +++ b/psi4-b167f473-fedora.patch @@ -1,6 +1,6 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/CMakeLists.txt.fedora psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/CMakeLists.txt --- psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/CMakeLists.txt.fedora 2018-09-26 04:33:44.000000000 +0300 -+++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/CMakeLists.txt 2018-09-29 15:40:03.515942395 +0300 ++++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/CMakeLists.txt 2018-09-29 15:48:14.096958840 +0300 @@ -182,16 +182,13 @@ ExternalProject_Add(psi4-core ambit_external chemps2_external @@ -20,7 +20,7 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/CMakeLists.txt.fedora psi -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/CMakeLists.txt.fedora psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/CMakeLists.txt --- psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/CMakeLists.txt.fedora 2018-09-26 04:33:44.000000000 +0300 -+++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/CMakeLists.txt 2018-09-29 15:40:17.473857278 +0300 ++++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/CMakeLists.txt 2018-09-29 15:48:14.097958834 +0300 @@ -2,15 +2,12 @@ foreach(dir pybind11 ambit chemps2 @@ -39,7 +39,7 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/CMakeLi endforeach() diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/pybind11/CMakeLists.txt.fedora psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/pybind11/CMakeLists.txt --- psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/pybind11/CMakeLists.txt.fedora 2018-09-26 04:33:44.000000000 +0300 -+++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/pybind11/CMakeLists.txt 2018-09-29 15:39:13.747245891 +0300 ++++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/pybind11/CMakeLists.txt 2018-09-29 15:48:14.097958834 +0300 @@ -1,4 +1,4 @@ -find_package(pybind11 2.2.3 EXACT CONFIG QUIET) +find_package(pybind11 2.2.2 CONFIG QUIET) @@ -48,7 +48,7 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/external/upstream/pybind1 message(STATUS "${Cyan}Found pybind11${ColourReset}: ${pybind11_INCLUDE_DIR} (found version ${pybind11_VERSION})") diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/CMakeLists.txt.fedora psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/CMakeLists.txt --- psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/CMakeLists.txt.fedora 2018-09-26 04:33:44.000000000 +0300 -+++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/CMakeLists.txt 2018-09-29 15:39:13.747245891 +0300 ++++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/CMakeLists.txt 2018-11-11 13:51:48.544271300 +0200 @@ -51,7 +51,7 @@ if(MSVC) else() set(PYBIND11_CPP_STANDARD "-std=c++${CMAKE_CXX_STANDARD}") @@ -58,7 +58,7 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/CMakeLists.txt.fedor 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}: ${PYTHON_EXECUTABLE}") -@@ -67,14 +67,10 @@ else() +@@ -67,14 +67,11 @@ else() message(STATUS "Disabled ambit") endif () @@ -73,11 +73,12 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/CMakeLists.txt.fedor +add_library(chemps2_external INTERFACE) # dummy +add_library(CheMPS2::chemps2 INTERFACE IMPORTED) +set_property(TARGET CheMPS2::chemps2 PROPERTY INTERFACE_LINK_LIBRARIES "-lchemps2") ++add_definitions(-DUSING_CheMPS2) +set(chemps2_FOUND 1) if(${ENABLE_dkh}) find_package(dkh 1.2 CONFIG REQUIRED) -@@ -125,10 +121,10 @@ else() +@@ -125,10 +122,10 @@ else() message(STATUS "Disabled gdma") endif() @@ -92,7 +93,7 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/CMakeLists.txt.fedor if(${ENABLE_PCMSolver}) find_package(PCMSolver 1.2.1 CONFIG REQUIRED) -@@ -148,10 +144,10 @@ else() +@@ -148,10 +145,10 @@ else() message(STATUS "Disabled simint") endif() @@ -109,7 +110,7 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/CMakeLists.txt.fedor set(PRE_LIBRARY_OPTION -Wl,-all_load) diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py.fedora psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py --- psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py.fedora 2018-09-26 04:33:44.000000000 +0300 -+++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py 2018-09-29 15:39:13.748245885 +0300 ++++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py 2018-09-29 15:48:14.097958834 +0300 @@ -588,56 +588,6 @@ def get_pwpb95_tweaks(): @@ -169,7 +170,7 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/d "GGA_X_PBE": { diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py.fedora psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py --- psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py.fedora 2018-09-26 04:33:44.000000000 +0300 -+++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py 2018-09-29 15:39:13.748245885 +0300 ++++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py 2018-09-29 15:48:14.097958834 +0300 @@ -33,52 +33,6 @@ import copy funcs = [] @@ -289,7 +290,7 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/driver/procrouting/d "HYB_MGGA_X_DLDF": { diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunctional/factory.cc.fedora psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunctional/factory.cc --- psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunctional/factory.cc.fedora 2018-09-26 04:33:44.000000000 +0300 -+++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunctional/factory.cc 2018-09-29 15:39:13.748245885 +0300 ++++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunctional/factory.cc 2018-09-29 15:48:14.097958834 +0300 @@ -32,7 +32,7 @@ PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARA #include PRAGMA_WARNING_POP @@ -301,7 +302,7 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunction #include "psi4/libpsi4util/exception.h" diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunctional/LibXCfunctional.cc.fedora psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunctional/LibXCfunctional.cc --- psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunctional/LibXCfunctional.cc.fedora 2018-09-26 04:33:44.000000000 +0300 -+++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunctional/LibXCfunctional.cc 2018-09-29 15:39:13.748245885 +0300 ++++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunctional/LibXCfunctional.cc 2018-09-29 15:48:14.098958828 +0300 @@ -35,13 +35,13 @@ #include "psi4/libpsi4util/PsiOutStream.h" #include "psi4/libpsi4util/exception.h" @@ -443,7 +444,7 @@ diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libfunction // // ((XC(func_type) *p, FLOAT beta, FLOAT d, FLOAT C0_0, FLOAT C0_1, FLOAT C0_2, FLOAT diff -up psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libmints/eri.h.fedora psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libmints/eri.h --- psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libmints/eri.h.fedora 2018-09-26 04:33:44.000000000 +0300 -+++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libmints/eri.h 2018-09-29 15:39:13.748245885 +0300 ++++ psi4-b167f473fadf6e6b75dcc505b33822fc46169f8e/psi4/src/psi4/libmints/eri.h 2018-09-29 15:48:14.098958828 +0300 @@ -30,7 +30,7 @@ #define _psi_src_lib_libmints_eri_h