diff --git a/psi4-1.2.1-fedora.patch b/psi4-1.2.1-fedora.patch index 930c7d6..7bcdcdc 100644 --- a/psi4-1.2.1-fedora.patch +++ b/psi4-1.2.1-fedora.patch @@ -1,6 +1,6 @@ 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 22:51:01.173113192 +0300 ++++ psi4-1.2.1/CMakeLists.txt 2018-09-22 23:21:32.090140463 +0300 @@ -181,7 +181,6 @@ ExternalProject_Add(psi4-core ambit_external chemps2_external @@ -19,7 +19,7 @@ diff -up psi4-1.2.1/CMakeLists.txt.fedora psi4-1.2.1/CMakeLists.txt -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} diff -up psi4-1.2.1/external/upstream/CMakeLists.txt.fedora psi4-1.2.1/external/upstream/CMakeLists.txt --- psi4-1.2.1/external/upstream/CMakeLists.txt.fedora 2018-07-25 05:11:25.000000000 +0300 -+++ psi4-1.2.1/external/upstream/CMakeLists.txt 2018-09-22 22:51:01.174113186 +0300 ++++ psi4-1.2.1/external/upstream/CMakeLists.txt 2018-09-22 23:21:32.090140463 +0300 @@ -2,14 +2,12 @@ foreach(dir pybind11 ambit chemps2 @@ -37,7 +37,7 @@ diff -up psi4-1.2.1/external/upstream/CMakeLists.txt.fedora psi4-1.2.1/external/ endforeach() diff -up psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt.fedora psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt --- psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt.fedora 2018-07-25 05:11:25.000000000 +0300 -+++ psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt 2018-09-22 22:51:01.174113186 +0300 ++++ psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt 2018-09-22 23:21:32.090140463 +0300 @@ -1,4 +1,4 @@ -find_package(pybind11 2.2.3 EXACT CONFIG QUIET) +find_package(pybind11 2.2.2 CONFIG QUIET) @@ -46,7 +46,7 @@ diff -up psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt.fedora psi4-1.2.1/ message(STATUS "${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 22:51:01.174113186 +0300 ++++ psi4-1.2.1/psi4/CMakeLists.txt 2018-09-22 23:21:32.090140463 +0300 @@ -46,7 +46,7 @@ endif() # << Pybind11 & Python >> @@ -124,9 +124,189 @@ diff -up psi4-1.2.1/psi4/CMakeLists.txt.fedora psi4-1.2.1/psi4/CMakeLists.txt if(APPLE) set(PRE_LIBRARY_OPTION -Wl,-all_load) +diff -up psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py.fedora psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py +--- psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py.fedora 2018-07-25 05:11:25.000000000 +0300 ++++ psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py 2018-09-22 23:21:32.091140457 +0300 +@@ -588,56 +588,6 @@ def get_pwpb95_tweaks(): + + + funcs.append({ +- "name": "PWPB95", +- "x_functionals": { +- "GGA_X_PW91": { +- "tweak": get_pwpb95_tweaks(), +- "alpha": 0.50 +- } +- }, +- "x_hf": { +- "alpha": 0.50 +- }, +- "c_functionals": { +- "MGGA_C_BC95": { +- "tweak": [0.03241, 0.00250], +- "alpha": 0.731 +- } +- }, +- "c_mp2": { +- "ss": 0.0, +- "os": 0.269 +- }, +- "citation": ' L. Goerigk, S.Grimme, J.Chem. Theory Compt. 7, 291-309, 2011 \n', +- "description": ' PWPB95 SOS Double Hybrid XC Functional\n', +-}) +- +-funcs.append({ +- "name": "PTPSS", +- "x_functionals": { +- "MGGA_X_TPSS": { +- "tweak": [0.15, 0.88491, 0.047, 0.872, 0.16952], +- "alpha": 0.50 +- } +- }, +- "x_hf": { +- "alpha": 0.50 +- }, +- "c_functionals": { +- "MGGA_C_TPSS": { +- "tweak": [0.06080, 6.3, 0.53, 0.87, 0.50, 2.26], +- "alpha": 0.625 +- } +- }, +- "c_mp2": { +- "ss": 0.0, +- "os": 0.375 +- }, +- "citation": ' L. Goerigk, S.Grimme, J. Chem. Theory Comput., 7, 291-309, 2011 \n', +- "description": ' PTPSS SOS Double Hybrid XC Functional\n', +-}) +- +-funcs.append({ + "name": "DSD-PBEB95", + "x_functionals": { + "GGA_X_PBE": { +diff -up psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py.fedora psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py +--- psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py.fedora 2018-07-25 05:11:25.000000000 +0300 ++++ psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py 2018-09-22 23:35:08.206250191 +0300 +@@ -33,52 +33,6 @@ import copy + + funcs = [] + +-funcs.append({ +- "name": "wPBE0", +- "alias": ["LC-WPBE0"], +- "x_functionals": { +- "GGA_X_HJS_PBE": { +- "omega": 0.3, +- "alpha": 0.75 +- } +- }, +- "x_hf": { +- "alpha": 0.25, +- "beta": 1.0, +- "omega": 0.3 +- }, +- "c_functionals": { +- "GGA_C_PBE": {} +- }, +- "description": +- ' PBE0 SR-XC Functional (HJS Model)\n', +- "citation": +- ' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n' + \ +- ' Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754, 2009\n', +-}) +- +-funcs.append({ +- "name": "wPBE", +- "alias": ["LC-WPBE", "LCWPBE"], +- "x_functionals": { +- "GGA_X_HJS_PBE": { +- "omega": 0.4 +- } +- }, +- "x_hf": { +- "alpha": 0.0, +- "beta": 1.0, +- "omega": 0.4 +- }, +- "c_functionals": { +- "GGA_C_PBE": {} +- }, +- "description": +- ' PBE SR-XC Functional (HJS Model)\n', +- "citation": +- ' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n' + \ +- ' Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754, 2009\n', +-}) + + # funcs.append({ + # "name": "wB97X-D3", +@@ -157,36 +111,6 @@ funcs.append({ + }) + + funcs.append({ +- "name": "PBEh3c", +- "alias": ["PBEH-3C"], +- "x_functionals": { +- "GGA_X_PBE": { +- "tweak": [1.0245, 0.12345679], +- "alpha": 0.58 +- } +- }, +- "x_hf": { +- "alpha": 0.42 +- }, +- "c_functionals": { +- "GGA_C_PBE": { +- "tweak": [0.03] +- } +- }, +- "dispersion": { +- "type": "d3bj", +- "params": { +- 's6': 1.000, +- 's8': 0.0000, +- 'a1': 0.4860, +- 'a2': 4.5000 +- } +- }, +- "description": ' PBE Hybrid based 3C composite method with a small basis set, gCP and D3(BJ)\n', +- "citation": ' Grimme et. al., J. Chem. Phys., 143, 054107, 2015\n', +-}) +- +-funcs.append({ + "name": "SOGGA11-X", + "alias": ["SOGGA11X"], + "x_functionals": { +@@ -357,26 +281,6 @@ def get_pw6b95_tweaks(): + + + funcs.append({ +- "name": "PW6B95", +- "x_functionals": { +- "GGA_X_PW91": { +- "tweak": get_pw6b95_tweaks(), +- "alpha": 0.72 +- } +- }, +- "x_hf": { +- "alpha": 0.28 +- }, +- "c_functionals": { +- "MGGA_C_BC95": { +- "tweak": [0.03668, 0.00262] +- } +- }, +- "description": ' PW6B95 Hybrid Meta-GGA XC Functional\n', +- "citation": ' Y. Zhao and D. Truhlar, J. Phys. Chem. A., 109,5656-5667, 2005\n', +-}) +- +-funcs.append({ + "name": "dlDF", + "x_functionals": { + "HYB_MGGA_X_DLDF": { diff -up psi4-1.2.1/psi4/src/psi4/libfunctional/factory.cc.fedora psi4-1.2.1/psi4/src/psi4/libfunctional/factory.cc --- psi4-1.2.1/psi4/src/psi4/libfunctional/factory.cc.fedora 2018-07-25 05:11:25.000000000 +0300 -+++ psi4-1.2.1/psi4/src/psi4/libfunctional/factory.cc 2018-09-22 22:51:01.174113186 +0300 ++++ psi4-1.2.1/psi4/src/psi4/libfunctional/factory.cc 2018-09-22 23:21:32.091140457 +0300 @@ -32,7 +32,7 @@ PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARA #include PRAGMA_WARNING_POP @@ -138,7 +318,7 @@ diff -up psi4-1.2.1/psi4/src/psi4/libfunctional/factory.cc.fedora psi4-1.2.1/psi #include "psi4/libpsi4util/exception.h" diff -up psi4-1.2.1/psi4/src/psi4/libfunctional/LibXCfunctional.cc.fedora psi4-1.2.1/psi4/src/psi4/libfunctional/LibXCfunctional.cc --- psi4-1.2.1/psi4/src/psi4/libfunctional/LibXCfunctional.cc.fedora 2018-07-25 05:11:25.000000000 +0300 -+++ psi4-1.2.1/psi4/src/psi4/libfunctional/LibXCfunctional.cc 2018-09-22 22:58:20.865453086 +0300 ++++ psi4-1.2.1/psi4/src/psi4/libfunctional/LibXCfunctional.cc 2018-09-22 23:21:32.091140457 +0300 @@ -35,13 +35,13 @@ #include "psi4/libpsi4util/PsiOutStream.h" #include "psi4/libpsi4util/exception.h" @@ -280,7 +460,7 @@ diff -up psi4-1.2.1/psi4/src/psi4/libfunctional/LibXCfunctional.cc.fedora psi4-1 // // ((XC(func_type) *p, FLOAT beta, FLOAT d, FLOAT C0_0, FLOAT C0_1, FLOAT C0_2, FLOAT 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 22:51:01.174113186 +0300 ++++ psi4-1.2.1/psi4/src/psi4/libmints/eri.h 2018-09-22 23:21:32.091140457 +0300 @@ -30,7 +30,7 @@ #define _psi_src_lib_libmints_eri_h diff --git a/psi4.spec b/psi4.spec index 5b8ae44..74eacf5 100644 --- a/psi4.spec +++ b/psi4.spec @@ -38,6 +38,7 @@ BuildRequires: libefp-devel BuildRequires: python3-devel >= 2.7 BuildRequires: python3-numpy BuildRequires: python3-sphinx >= 1.1 +BuildRequires: python3-deepdiff # For the documentation BuildRequires: tex(latex) @@ -93,6 +94,9 @@ This package contains static libraries and development headers for psi. export F77=gfortran export FC=gfortran +# Turn off hardening temporarily +export CXXFLAGS=$(echo %{optflags} | sed "s|-D_GLIBCXX_ASSERTIONS||g") + mkdir objdir-%{_target_platform} cd objdir-%{_target_platform} %cmake .. \