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science/sirius: update 7.5.2 → 7.6.0

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This commit is contained in:
Yuri Victorovich 2024-08-23 20:45:35 -07:00
parent bf74bdd7fd
commit 63e3d0db8d
3 changed files with 24 additions and 21 deletions
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9
science/sirius/Makefile
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@ -1,7 +1,6 @@
PORTNAME= sirius
DISTVERSIONPREFIX= v
DISTVERSION= 7.5.2
PORTREVISION= 1
DISTVERSION= 7.6.0
CATEGORIES= science
PKGNAMESUFFIX= -quantum-chemistry # other software also has the name "sirius"
@ -9,7 +8,7 @@ MAINTAINER= yuri@FreeBSD.org
COMMENT= Domain specific library for electronic structure calculations
WWW= https://github.com/electronic-structure/SIRIUS
LICENSE= BSD2CLAUSE
LICENSE= BSD3CLAUSE
LICENSE_FILE= ${WRKSRC}/LICENSE
BROKEN_FreeBSD_15= clang crashes, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=276196
@ -48,7 +47,7 @@ MPICH_USES= mpi:mpich
OPENMPI_USES= mpi:openmpi
# many tests fail, see https://github.com/electronic-structure/SIRIUS/issues/760
# 7.5.0: tests fail to build, see https://github.com/electronic-structure/SIRIUS/issues/947
# pre-7.4.0: many tests fail, see https://github.com/electronic-structure/SIRIUS/issues/760
# 7.6.0: several tests fail: Can't divide 1 ranks into groups of size 4
.include <bsd.port.mk>

6
science/sirius/distinfo
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@ -1,3 +1,3 @@
TIMESTAMP = 1704962050
SHA256 (electronic-structure-SIRIUS-v7.5.2_GH0.tar.gz) = 9ae01935578532c84f1d0d673dbbcdd490e26be22efa6c4acf7129f9dc1a0c60
SIZE (electronic-structure-SIRIUS-v7.5.2_GH0.tar.gz) = 29282755
TIMESTAMP = 1724465605
SHA256 (electronic-structure-SIRIUS-v7.6.0_GH0.tar.gz) = e424206fecb35bb2082b5c87f0865a9536040e984b88b041e6f7d531f8a65b20
SIZE (electronic-structure-SIRIUS-v7.6.0_GH0.tar.gz) = 32295749

30
science/sirius/pkg-plist
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@ -10,6 +10,7 @@ include/sirius/input_schema.hpp
include/sirius/sirius.mod
include/sirius/src/_header_file_template.hpp
include/sirius/src/api/error_codes.hpp
include/sirius/src/api/sirius_c_headers.h
include/sirius/src/beta_projectors/beta_projectors.hpp
include/sirius/src/beta_projectors/beta_projectors_base.hpp
include/sirius/src/beta_projectors/beta_projectors_gradient.hpp
@ -164,7 +165,6 @@ include/sirius/src/unit_cell/atom_type.hpp
include/sirius/src/unit_cell/atom_type_base.hpp
include/sirius/src/unit_cell/atomic_data.hpp
include/sirius/src/unit_cell/basis_functions_index.hpp
include/sirius/src/unit_cell/free_atom.hpp
include/sirius/src/unit_cell/hubbard_orbitals_descriptor.hpp
include/sirius/src/unit_cell/radial_functions_index.hpp
include/sirius/src/unit_cell/unit_cell.hpp
@ -172,21 +172,25 @@ include/sirius/src/vcsqnm/historylist.hpp
include/sirius/src/vcsqnm/periodic_optimizer.hpp
include/sirius/src/vcsqnm/sqnm.hpp
include/sirius/version.hpp
lib/cmake/sirius/cudalibs_target.cmake
lib/cmake/sirius/hdf5_target.cmake
lib/cmake/sirius/modules/FindCRAY_LIBSCI.cmake
lib/cmake/sirius/modules/FindElpa.cmake
lib/cmake/sirius/modules/FindLibSPG.cmake
lib/cmake/sirius/modules/FindLibVDWXC.cmake
lib/cmake/sirius/modules/FindLibXC.cmake
lib/cmake/sirius/modules/FindMAGMA.cmake
lib/cmake/sirius/modules/FindMKL.cmake
lib/cmake/sirius/modules/FindSCALAPACK.cmake
lib/cmake/sirius/modules/Findmpi4py.cmake
lib/cmake/sirius/modules/GitSubmodule.cmake
lib/cmake/sirius/siriusConfig.cmake
lib/cmake/sirius/siriusConfigVersion.cmake
lib/cmake/sirius/siriusTargets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/sirius/siriusTargets.cmake
lib/cmake/sirius_cxx/cudalibs_target.cmake
lib/cmake/sirius_cxx/hdf5_target.cmake
lib/cmake/sirius_cxx/modules/FindCRAY_LIBSCI.cmake
lib/cmake/sirius_cxx/modules/FindElpa.cmake
lib/cmake/sirius_cxx/modules/FindLibSPG.cmake
lib/cmake/sirius_cxx/modules/FindLibVDWXC.cmake
lib/cmake/sirius_cxx/modules/FindLibXC.cmake
lib/cmake/sirius_cxx/modules/FindMAGMA.cmake
lib/cmake/sirius_cxx/modules/FindSCALAPACK.cmake
lib/cmake/sirius_cxx/modules/Findmpi4py.cmake
lib/cmake/sirius_cxx/modules/GitSubmodule.cmake
lib/cmake/sirius_cxx/sirius_cxxConfig.cmake
lib/cmake/sirius_cxx/sirius_cxxConfigVersion.cmake
lib/cmake/sirius_cxx/sirius_cxxTargets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/sirius_cxx/sirius_cxxTargets.cmake
lib/libsirius.so
lib/libsirius_cxx.so
@dir include/sirius/src/core/gpu_kernels