Date: Thu, 11 Aug 2022 07:47:54 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: f9e5eb0630dc - main - science/dirac: New port: Program for atomic & molecular relativistic all-electron calculations Message-ID: <202208110747.27B7lsYS049310@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=f9e5eb0630dcd845be7da1e45e6e28967ea8a97a commit f9e5eb0630dcd845be7da1e45e6e28967ea8a97a Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-08-11 07:34:08 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2022-08-11 07:46:54 +0000 science/dirac: New port: Program for atomic & molecular relativistic all-electron calculations --- science/Makefile | 1 + science/dirac/Makefile | 41 ++ science/dirac/distinfo | 3 + science/dirac/files/patch-cmake_custom_core.cmake | 11 + science/dirac/files/patch-src_gp_execinfo__bsd.h | 8 + science/dirac/files/patch-src_gp_memory__sys__if.c | 11 + .../dirac/files/patch-src_gp_stacktraverse__bsd.h | 8 + science/dirac/pkg-descr | 5 + science/dirac/pkg-plist | 746 +++++++++++++++++++++ 9 files changed, 834 insertions(+) diff --git a/science/Makefile b/science/Makefile index 04cb2440123e..38f51c5d1a97 100644 --- a/science/Makefile +++ b/science/Makefile @@ -68,6 +68,7 @@ SUBDIR += devisor SUBDIR += dftbplus SUBDIR += dftd4 + SUBDIR += dirac SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += drawxtl diff --git a/science/dirac/Makefile b/science/dirac/Makefile new file mode 100644 index 000000000000..627ddca9e8d2 --- /dev/null +++ b/science/dirac/Makefile @@ -0,0 +1,41 @@ +PORTNAME= dirac +DISTVERSION= 22.0 +CATEGORIES= science # chemistry +MASTER_SITES= https://zenodo.org/record/6010450/files/ +PKGNAMESUFFIX= -quantum-chemistry-software +DISTNAME= ${PORTNAME:tu}-${DISTVERSION}-Source + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Program for atomic & molecular relativistic all-electron calculations + +LICENSE= LGPL21 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= gmake:devel/gmake +LIB_DEPENDS= libblas.so:math/blas \ + libhdf5.so:science/hdf5 \ + liblapack.so:math/lapack + +USES= cmake:noninja,testing fortran python shebangfix + +#USE_GITLAB= yes +#GL_COMMIT= 37b755410d9fdcd9b5e7bba6e43ceb7d5c7b9dae + +SHEBANG_FILES= pam.in \ + utils/process_schema.py \ + utils/dirac_data.py + +CMAKE_OFF= ENABLE_EXATENSOR \ + ENABLE_PCMSOLVER # PCMSolver integration is broken, see https://gitlab.com/dirac/dirac/-/issues/33 and https://gitlab.com/dirac/dirac/-/issues/34 +CMAKE_ARGS= -DMKL_FLAG=off + +CFLAGS+= -DSYS_LINUX # see https://gitlab.com/dirac/dirac/-/issues/32 +CXXFLAGS+= -DSYS_LINUX +FFLAGS+= -DSYS_LINUX +LDFLAGS+= -llapack -lblas + +BINARY_ALIAS= make=${GMAKE} \ + python=${PYTHON_CMD} \ + python3=${PYTHON_CMD} + +.include <bsd.port.mk> diff --git a/science/dirac/distinfo b/science/dirac/distinfo new file mode 100644 index 000000000000..bd56ce8628a2 --- /dev/null +++ b/science/dirac/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1660200127 +SHA256 (DIRAC-22.0-Source.tar.gz) = c8c011b5bc2ca36a2ef76b2deb911638321655fcae1d1b146cacfa1b5f783711 +SIZE (DIRAC-22.0-Source.tar.gz) = 98408177 diff --git a/science/dirac/files/patch-cmake_custom_core.cmake b/science/dirac/files/patch-cmake_custom_core.cmake new file mode 100644 index 000000000000..7b259aebac2a --- /dev/null +++ b/science/dirac/files/patch-cmake_custom_core.cmake @@ -0,0 +1,11 @@ +--- cmake/custom/core.cmake.orig 2022-08-10 16:56:44 UTC ++++ cmake/custom/core.cmake +@@ -101,7 +101,7 @@ foreach( + if(${CMAKE_SYSTEM_NAME} STREQUAL "AIX") + SET_TARGET_PROPERTIES(${_executable} PROPERTIES LINK_FLAGS "-Wl,-bbigtoc") + endif() +- if(${CMAKE_SYSTEM_NAME} STREQUAL "Linux") ++ if(${CMAKE_SYSTEM_NAME} STREQUAL "Linux" OR ${CMAKE_SYSTEM_NAME} STREQUAL "FreeBSD") + SET_TARGET_PROPERTIES(${_executable} PROPERTIES LINK_FLAGS "-Wl,-E") + endif() + diff --git a/science/dirac/files/patch-src_gp_execinfo__bsd.h b/science/dirac/files/patch-src_gp_execinfo__bsd.h new file mode 100644 index 000000000000..baab5f17306c --- /dev/null +++ b/science/dirac/files/patch-src_gp_execinfo__bsd.h @@ -0,0 +1,8 @@ +--- src/gp/execinfo_bsd.h.orig 2022-08-10 06:56:53 UTC ++++ src/gp/execinfo_bsd.h +@@ -46,3 +46,5 @@ void backtrace_symbols_fd(void *const *, int, int); + #ifdef __cplusplus + } + #endif ++ ++#endif diff --git a/science/dirac/files/patch-src_gp_memory__sys__if.c b/science/dirac/files/patch-src_gp_memory__sys__if.c new file mode 100644 index 000000000000..0b0cfff917a7 --- /dev/null +++ b/science/dirac/files/patch-src_gp_memory__sys__if.c @@ -0,0 +1,11 @@ +--- src/gp/memory_sys_if.c.orig 2022-08-10 06:55:50 UTC ++++ src/gp/memory_sys_if.c +@@ -37,6 +37,8 @@ + #include <errno.h> + #include <string.h> + ++#include <sys/types.h> ++ + #include "trace.h" + + #define FORTRAN_STRx_TO_INT8(a) (int64_t)strtol(a,NULL,16) diff --git a/science/dirac/files/patch-src_gp_stacktraverse__bsd.h b/science/dirac/files/patch-src_gp_stacktraverse__bsd.h new file mode 100644 index 000000000000..d7f8752519a0 --- /dev/null +++ b/science/dirac/files/patch-src_gp_stacktraverse__bsd.h @@ -0,0 +1,8 @@ +--- src/gp/stacktraverse_bsd.h.orig 2022-08-10 06:57:14 UTC ++++ src/gp/stacktraverse_bsd.h +@@ -36,3 +36,5 @@ + + void *getreturnaddr(int); + void *getframeaddr(int); ++ ++#endif diff --git a/science/dirac/pkg-descr b/science/dirac/pkg-descr new file mode 100644 index 000000000000..1cc7814dd248 --- /dev/null +++ b/science/dirac/pkg-descr @@ -0,0 +1,5 @@ +The DIRAC program computes molecular properties using relativistic quantum +chemical methods. It is named after P.A.M. Dirac, the father of relativistic +electronic structure theory. + +WWW: http://diracprogram.org/doku.php diff --git a/science/dirac/pkg-plist b/science/dirac/pkg-plist new file mode 100644 index 000000000000..cbe0fb9d5b62 --- /dev/null +++ b/science/dirac/pkg-plist @@ -0,0 +1,746 @@ +bin/pam-dirac +%%DATADIR%%/DIRACschema.txt +%%DATADIR%%/GIT_HASH +%%DATADIR%%/VERSION +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.acvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.acvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.arvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.arvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.avdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.avdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.cvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.cvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.rvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.rvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.vdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/As.vdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.acvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.acvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.arvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.arvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.avdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.avdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.cvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.cvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.rvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.rvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.vdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/At.vdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.acvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.acvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.arvdz.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.arvdz.nr.bas +%%DATADIR%%/basis/MOLFDIR/Dyall.basis/Bi.avdz.bas 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