Date: Sun, 21 May 2023 01:33:58 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: eccdd49cd264 - main - =?utf-8?Q?science/psi4:=20Update=201.7=20=E2=86=92=201.8?= Message-ID: <202305210133.34L1XwKf099182@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=eccdd49cd264940e5f977a7d7a1e92891d6aa9bc commit eccdd49cd264940e5f977a7d7a1e92891d6aa9bc Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2023-05-21 00:06:53 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2023-05-21 01:33:53 +0000 science/psi4: Update 1.7 → 1.8 Reported by: portscout --- science/psi4/Makefile | 5 +++-- science/psi4/distinfo | 6 ++--- science/psi4/files/patch-CMakeLists.txt | 22 ++++++------------- science/psi4/files/patch-psi4_CMakeLists.txt | 8 +++---- science/psi4/pkg-plist | 33 ++++++++++++++++++++++++++-- 5 files changed, 48 insertions(+), 26 deletions(-) diff --git a/science/psi4/Makefile b/science/psi4/Makefile index 622a66b64629..2c97c7c7a8f0 100644 --- a/science/psi4/Makefile +++ b/science/psi4/Makefile @@ -1,7 +1,6 @@ PORTNAME= psi4 DISTVERSIONPREFIX= v -DISTVERSION= 1.7 -PORTREVISION= 1 +DISTVERSION= 1.8 CATEGORIES= science # quantum-chemistry EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX} @@ -96,4 +95,6 @@ do-test: # tests are generally broken, but virtually all individual tests pass s # done \ #) +# QCEngine fails while running some psi4 tests: https://github.com/MolSSI/QCEngine/issues/404 + .include <bsd.port.mk> diff --git a/science/psi4/distinfo b/science/psi4/distinfo index f97e6ca512db..0e8ccb414997 100644 --- a/science/psi4/distinfo +++ b/science/psi4/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1670538130 -SHA256 (psi4-psi4-v1.7_GH0.tar.gz) = 85a2772a148d57423a909fd91f3f9b068ae393b161510e78e7a824fbe3997366 -SIZE (psi4-psi4-v1.7_GH0.tar.gz) = 44858533 +TIMESTAMP = 1684424227 +SHA256 (psi4-psi4-v1.8_GH0.tar.gz) = 0e7a9ff4a93b2f405c4f82817fbbb6e55f3451cd16faa00ac2f773c50e4108cc +SIZE (psi4-psi4-v1.8_GH0.tar.gz) = 45064462 diff --git a/science/psi4/files/patch-CMakeLists.txt b/science/psi4/files/patch-CMakeLists.txt index 5d1335785a98..cfad0b57d984 100644 --- a/science/psi4/files/patch-CMakeLists.txt +++ b/science/psi4/files/patch-CMakeLists.txt @@ -1,26 +1,18 @@ ---- CMakeLists.txt.orig 2022-11-22 21:26:37 UTC +--- CMakeLists.txt.orig 2023-05-11 09:54:27 UTC +++ CMakeLists.txt -@@ -187,10 +190,14 @@ message(STATUS "Psi4 install: ${CMAKE_INSTALL_PREFIX}" +@@ -206,7 +206,7 @@ message(STATUS "Psi4 install: ${CMAKE_INSTALL_PREFIX}" # * library: not at all set(Python_ADDITIONAL_VERSIONS 3.11 3.10 3.9 3.8) # adjust with CMake minimum FindPythonInterp -+ -+ - if(DEFINED ENV{LGTM_SRC}) -- find_package(Python 3.8 EXACT COMPONENTS Interpreter Development REQUIRED) -+ #find_package(Python ${FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development REQUIRED) -+ find_package(Python $ENV{FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development REQUIRED) - else() -- find_package(Python 3.8 COMPONENTS Interpreter Development NumPy REQUIRED) -+ #find_package(Python ${FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development NumPy REQUIRED) -+ find_package(Python $ENV{FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development NumPy REQUIRED) - endif() +-find_package(Python 3.8 COMPONENTS Interpreter Development NumPy REQUIRED) ++find_package(Python $ENV{FREEBSD_PYTHON_VER} COMPONENTS Interpreter Development NumPy REQUIRED) message(STATUS "${Cyan}Found Python ${Python_VERSION_MAJOR}.${Python_VERSION_MINOR}${ColourReset}: ${Python_EXECUTABLE} (found version ${Python_VERSION})") -@@ -302,9 +309,10 @@ ExternalProject_Add(psi4-core - -DOpenMP_LIBRARY_DIRS=${OpenMP_LIBRARY_DIRS} + set(STAGED_INSTALL_PREFIX ${CMAKE_BINARY_DIR}/stage) +@@ -319,9 +319,10 @@ ExternalProject_Add(psi4-core -DCMAKE_EXPORT_COMPILE_COMMANDS=ON -DENABLE_CYTHONIZE=${ENABLE_CYTHONIZE} + -Dpsi4_SHGSHELL_ORDERING=${psi4_SHGSHELL_ORDERING} + -DFREEBSD_PYTHON_VER=${FREEBSD_PYTHON_VER} CMAKE_CACHE_ARGS -DCMAKE_PREFIX_PATH:PATH=${CMAKE_PREFIX_PATH} - USES_TERMINAL_BUILD 1 diff --git a/science/psi4/files/patch-psi4_CMakeLists.txt b/science/psi4/files/patch-psi4_CMakeLists.txt index d4a1426b9c26..6cb1e40dcf25 100644 --- a/science/psi4/files/patch-psi4_CMakeLists.txt +++ b/science/psi4/files/patch-psi4_CMakeLists.txt @@ -1,11 +1,11 @@ ---- psi4/CMakeLists.txt.orig 2022-12-06 22:09:19 UTC +--- psi4/CMakeLists.txt.orig 2023-05-11 09:54:27 UTC +++ psi4/CMakeLists.txt -@@ -207,7 +207,7 @@ else() +@@ -204,7 +204,7 @@ else() message(STATUS "Disabled BrianQC") endif() --find_package(Libxc 6.0.0 CONFIG COMPONENTS C) -+find_package(Libxc REQUIRED CONFIG COMPONENTS C) +-find_package(Libxc 6.0.0 CONFIG QUIET COMPONENTS C) ++find_package(Libxc REQUIRED CONFIG QUIET COMPONENTS C) if(NOT ${Libxc_FOUND}) find_package(Libxc 5.1.2 CONFIG REQUIRED COMPONENTS C) endif() diff --git a/science/psi4/pkg-plist b/science/psi4/pkg-plist index 71561858aa5b..f2d903b28c3c 100644 --- a/science/psi4/pkg-plist +++ b/science/psi4/pkg-plist @@ -288,7 +288,6 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/header.py %%PYTHON_SITELIBDIR%%/psi4/metadata.py %%PYTHON_SITELIBDIR%%/psi4/pytest.ini -%%PYTHON_SITELIBDIR%%/psi4/tests/adcc_reference_data.json %%PYTHON_SITELIBDIR%%/psi4/tests/addons.py %%PYTHON_SITELIBDIR%%/psi4/tests/aediis-1/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/aediis-1/test_input.py @@ -584,6 +583,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/dct10/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dct11/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/dct11/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/dct12/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/dct12/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dct2/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/dct2/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dct3/input.dat @@ -801,6 +802,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-2/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-2/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-3/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/dlpnomp2-3/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/docs-bases/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/docs-bases/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/docs-dft/input.dat @@ -847,6 +850,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/fd-freq-gradient/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/fd-gradient/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/fd-gradient/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/fisapt-siao1/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/fisapt-siao1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/fnocc1/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/fnocc1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/fnocc2/input.dat @@ -916,6 +921,10 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/gpu_dfcc/gpudfcc1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/gpu_dfcc/gpudfcc2/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/gpu_dfcc/gpudfcc2/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/isapt-charged/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/isapt-charged/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/isapt-siao1/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/isapt-siao1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/isapt1/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/isapt1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/isapt2/input.dat @@ -936,7 +945,6 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-1-tamps/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-1-throws/input.py %%PYTHON_SITELIBDIR%%/psi4/tests/json/schema-1-throws/test_input.py -%%PYTHON_SITELIBDIR%%/psi4/tests/large-atoms/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/lccd-grad1/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/lccd-grad1/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/lccd-grad2/input.dat @@ -991,6 +999,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/mints12/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/mints15/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/mints15/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/mints2-bse/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/mints2-bse/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/mints2/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/mints2/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/mints3/Lx-6-311Gss.dat @@ -1169,6 +1179,8 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/opt14/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/opt15/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/opt15/test_input.py +%%PYTHON_SITELIBDIR%%/psi4/tests/opt16/input.dat +%%PYTHON_SITELIBDIR%%/psi4/tests/opt16/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/opt2-fd/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/opt2-fd/test_input.py %%PYTHON_SITELIBDIR%%/psi4/tests/opt2/input.dat @@ -1491,6 +1503,7 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/tdscf_reference_data.json %%PYTHON_SITELIBDIR%%/psi4/tests/test_aaa_profiling.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_adcc.py +%%PYTHON_SITELIBDIR%%/psi4/tests/test_adcc/adcc_reference_data.json %%PYTHON_SITELIBDIR%%/psi4/tests/test_addons.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_addons_qcschema.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_ccresponse.py @@ -1524,6 +1537,7 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/test_geometric.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_gradients.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_jkmemory.py +%%PYTHON_SITELIBDIR%%/psi4/tests/test_large_atoms.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_matrix.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_mcmurchie_davidson.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_mdi.py @@ -1577,6 +1591,7 @@ include/psi4/times.h %%PYTHON_SITELIBDIR%%/psi4/tests/test_vector.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_vibanalysis.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_weird_basis.py +%%PYTHON_SITELIBDIR%%/psi4/tests/test_wfn.py %%PYTHON_SITELIBDIR%%/psi4/tests/test_zeta.py %%PYTHON_SITELIBDIR%%/psi4/tests/tu1-h2o-energy/input.dat %%PYTHON_SITELIBDIR%%/psi4/tests/tu1-h2o-energy/test_input.py @@ -5067,6 +5082,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/dct10/test.in %%DATADIR%%/samples/dct11/input.dat %%DATADIR%%/samples/dct11/test.in +%%DATADIR%%/samples/dct12/input.dat +%%DATADIR%%/samples/dct12/test.in %%DATADIR%%/samples/dct2/input.dat %%DATADIR%%/samples/dct2/test.in %%DATADIR%%/samples/dct3/input.dat @@ -5275,6 +5292,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/dlpnomp2-1/test.in %%DATADIR%%/samples/dlpnomp2-2/input.dat %%DATADIR%%/samples/dlpnomp2-2/test.in +%%DATADIR%%/samples/dlpnomp2-3/input.dat +%%DATADIR%%/samples/dlpnomp2-3/test.in %%DATADIR%%/samples/erd/mp2-module/input.dat %%DATADIR%%/samples/erd/mp2-module/test.in %%DATADIR%%/samples/erd/scf5/input.dat @@ -5313,6 +5332,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/fd-freq-gradient/test.in %%DATADIR%%/samples/fd-gradient/input.dat %%DATADIR%%/samples/fd-gradient/test.in +%%DATADIR%%/samples/fisapt-siao1/input.dat +%%DATADIR%%/samples/fisapt-siao1/test.in %%DATADIR%%/samples/fnocc1/input.dat %%DATADIR%%/samples/fnocc1/test.in %%DATADIR%%/samples/fnocc2/input.dat @@ -5383,6 +5404,10 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/gpu_dfcc/gpudfcc1/test.in %%DATADIR%%/samples/gpu_dfcc/gpudfcc2/input.dat %%DATADIR%%/samples/gpu_dfcc/gpudfcc2/test.in +%%DATADIR%%/samples/isapt-charged/input.dat +%%DATADIR%%/samples/isapt-charged/test.in +%%DATADIR%%/samples/isapt-siao1/input.dat +%%DATADIR%%/samples/isapt-siao1/test.in %%DATADIR%%/samples/isapt1/input.dat %%DATADIR%%/samples/isapt1/test.in %%DATADIR%%/samples/isapt2/input.dat @@ -5457,6 +5482,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/mints12/test.in %%DATADIR%%/samples/mints15/input.dat %%DATADIR%%/samples/mints15/test.in +%%DATADIR%%/samples/mints2-bse/input.dat +%%DATADIR%%/samples/mints2-bse/test.in %%DATADIR%%/samples/mints2/input.dat %%DATADIR%%/samples/mints2/test.in %%DATADIR%%/samples/mints3/input.dat @@ -5611,6 +5638,8 @@ share/cmake/psi4/xhost.cmake %%DATADIR%%/samples/opt14/test.in %%DATADIR%%/samples/opt15/input.dat %%DATADIR%%/samples/opt15/test.in +%%DATADIR%%/samples/opt16/input.dat +%%DATADIR%%/samples/opt16/test.in %%DATADIR%%/samples/opt2-fd/input.dat %%DATADIR%%/samples/opt2-fd/test.in %%DATADIR%%/samples/opt2/input.dat
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